From dfbef6196d049bf182fcf6967f6f36f9273c0656 Mon Sep 17 00:00:00 2001 From: Kurt Glaesmann Date: Tue, 7 Dec 2010 21:04:44 +0000 Subject: [PATCH] Update k6h2o & lysH-qmmm to run --- QA/OUTSTANDING_ISSUES.txt | 4 - QA/tests/k6h2o/k6h2o.nw | 4 + QA/tests/k6h2o/k6h2o.out | 74008 ++++++++++++++++++++++------- QA/tests/lysH-qmmm/lysH-qmmm.nw | 5 +- QA/tests/lysH-qmmm/lysH-qmmm.out | 50174 ++++++++++++------- 5 files changed, 89038 insertions(+), 35157 deletions(-) diff --git a/QA/OUTSTANDING_ISSUES.txt b/QA/OUTSTANDING_ISSUES.txt index aaf06d9cc4..10081480ba 100644 --- a/QA/OUTSTANDING_ISSUES.txt +++ b/QA/OUTSTANDING_ISSUES.txt @@ -2,7 +2,3 @@ h2o-ssb-d & h2o-ssb-d-opt: The dispersion correction does not seem to get included in trunk -k6h2o & lysH-qmmm: - - Generates runtime errors, just like 5.1.1 version - Marat has been asked about it - diff --git a/QA/tests/k6h2o/k6h2o.nw b/QA/tests/k6h2o/k6h2o.nw index d691943213..b6c4024ad3 100644 --- a/QA/tests/k6h2o/k6h2o.nw +++ b/QA/tests/k6h2o/k6h2o.nw @@ -101,6 +101,10 @@ md update pairs 2 end +qmmm +region qmlink +end + # Run QM/MM dynamics. task qmmm scf dynamics diff --git a/QA/tests/k6h2o/k6h2o.out b/QA/tests/k6h2o/k6h2o.out index 9cf9b398bb..662e69da25 100644 --- a/QA/tests/k6h2o/k6h2o.out +++ b/QA/tests/k6h2o/k6h2o.out @@ -1,4 +1,6 @@ - argument 1 = qmmm_k6h2o.nw +HP-MPI licensed for ISV application. +All connections between all procs tested: SUCCESS + argument 1 = k6h2o.nw @@ -13,9 +15,8 @@ Title "QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics." memory noverify heap 8 mb stack 54 mb global 54 mb -permanent_dir /tmp -start K6H2O +start k6h2o echo @@ -31,7 +32,7 @@ end # Easiest way to do that is add the keyword 'stop' # right after this prepare task. prepare - system K6H2O_em + system k6h2o_em modify segment 1 quantum #modify segment 2 quantum #modify segment 3 quantum @@ -49,7 +50,7 @@ end; task prepare # This is an optional step to write out the solvated system # as a PDB file. prepare - read K6H2O_em.rst + read k6h2o_em.rst write pdb Kaq.pdb end; task prepare @@ -71,7 +72,7 @@ end # Define MM part of calculation for geometru optimization. # ==> BE SURE TO SET MEMORY ASIDE FOR QM PART md - system K6H2O_em + system k6h2o_em sd 50 init 0.01 min 0.00001 max 0.05 cg 30 init 0.01 min 1.0E-8 cy 10 cutoff 0.9 qmmm 0.5 @@ -90,14 +91,14 @@ task qmmm scf optimize # Need to write out restart file for dynamics simulation. # Optionally write out the current coordinates as PDB file. prepare - read K6H2O_em.qrs + read k6h2o_em.qrs write Kaq_opt.pdb - write K6H2O_md.rst + write k6h2o_md.rst end; task prepare # Define changes to MM part for dynamics simulation. md - system K6H2O_md + system k6h2o_md cutoff 0.9 qmmm 0.5 memory 15000 step 0.0005 equil 100 data 500 @@ -107,6 +108,10 @@ md update pairs 2 end +qmmm +region qmlink +end + # Run QM/MM dynamics. task qmmm scf dynamics @@ -118,7 +123,7 @@ task qmmm scf dynamics - Northwest Computational Chemistry Package (NWChem) 4.0 + Northwest Computational Chemistry Package (NWChem) 6.0 ------------------------------------------------------ @@ -126,78 +131,43 @@ task qmmm scf dynamics Pacific Northwest National Laboratory Richland, WA 99352 - - - - - COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999, 2000 - Pacific Northwest National Laboratory, - Battelle Memorial Institute. - - >>> All Rights Reserved <<< - - - DISCLAIMER - ---------- - - This material was prepared as an account of work sponsored - by an agency of the United States Government. Neither the - United States Government nor the United States Department - of Energy, nor Battelle, nor any of their employees, MAKES - ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL - LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, - OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, - SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE - WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. - - - LIMITED USE - ----------- - - This software (including any documentation) is being made - available to you for your internal use only, solely for use - in performance of work directly for the U.S. Federal - Government or work under contracts with the U.S. Department - of Energy or other U.S. Federal Government agencies. This - software is a version which has not yet been evaluated and - cleared for commercialization. Adherence to this notice - may be necessary for the author, Battelle Memorial - Institute, to successfully assert copyright in and - commercialize this software. This software is not intended - for duplication or distribution to third parties without - the permission of the Manager of Software Products at - Pacific Northwest National Laboratory, Richland, - Washington, 99352. + Copyright (c) 1994-2010 + Pacific Northwest National Laboratory + Battelle Memorial Institute + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file ACKNOWLEDGMENT -------------- - This software and its documentation were produced with - Government support under Contract Number DE-AC06-76RLO-1830 - awarded by the United States Department of Energy. The - Government retains a paid-up non-exclusive, irrevocable - worldwide license to reproduce, prepare derivative works, - perform publicly and display publicly by or for the - Government, including the right to distribute to other - Government contractors. + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- - hostname = pasta - program = /home/edo/nwchem-4.0/bin/LINUX/nwchem - date = Fri Dec 22 14:41:19 2000 + hostname = cu0login2 + program = /home/d3p852/nwchem-6.0/bin/LINUX64/nwchem + date = Tue Dec 7 10:56:11 2010 - compiled = Thu Dec 7 18:54:54 PST 2000 - source = /home/edo/nwchem-4.0 - nwchem branch = 4.0 - input = qmmm_k6h2o.nw - prefix = K6H2O. - data base = /tmp/K6H2O.db + compiled = Tue_Dec_07_09:57:02_2010 + source = /home/d3p852/nwchem-6.0 + nwchem branch = Development + input = k6h2o.nw + prefix = k6h2o. + data base = ./k6h2o.db status = startup - nproc = 1 + nproc = 1 time left = -1s @@ -205,18 +175,18 @@ task qmmm scf dynamics Memory information ------------------ - heap = 8126458 doubles = 65.0 Mbytes - stack = 7077875 doubles = 56.6 Mbytes - global = 15204356 doubles = 121.6 Mbytes (within heap+stack) - total = 15204333 doubles = 121.6 Mbytes - verify = no - hardfail = no + heap = 1048577 doubles = 8.0 Mbytes + stack = 7077889 doubles = 54.0 Mbytes + global = 7077888 doubles = 54.0 Mbytes (distinct from heap & stack) + total = 15204354 doubles = 116.0 Mbytes + verify = no + hardfail = no Directory information --------------------- - 0 permanent = /tmp + 0 permanent = . 0 scratch = . @@ -228,41 +198,58 @@ task qmmm scf dynamics QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. ---------------------------------------------------------- - - library name resolved from: .nwchemrc - library file name is: - Prepare Module -------------- Force field amber - Directory standard files /home/edo/nwchem/src/data/amber_s/ - Directory extensions files /home/edo/nwchem/src/data/amber_x/ - Directory user preferences files /home/edo/nwchem/src/data/amber_u/ - Directory temporary files ./ - PDB geometry K6H2O.pdb + Directories used for fragment and segment files + + /home/d3p852/nwchem-5.1.1/src/data/amber_s/ + /home/d3p852/nwchem-5.1.1/src/data/amber_x/ + /home/d3p852/nwchem-5.1.1/src/data/amber_q/ + /home/d3p852/nwchem-5.1.1/src/data/amber_t/ + ./ + + Parameter files used to resolve force field parameters + + /home/d3p852/nwchem-5.1.1/src/data/amber_s/amber.par + /home/d3p852/nwchem-5.1.1/src/data/amber_s/amber95.par + /home/d3p852/nwchem-5.1.1/src/data/amber_x/amber.par + /home/d3p852/nwchem-5.1.1/src/data/amber_x/glycam.par + /home/d3p852/nwchem-5.1.1/src/data/amber_q/amber.par + /home/d3p852/nwchem-5.1.1/src/data/amber_q/ions.par + /home/d3p852/nwchem-5.1.1/src/data/amber_t/amber.par + ./amber.par + PDB geometry k6h2o.pdb Creating fragment for residue wat - Atom type definitions /home/edo/nwchem/src/data/amber_s/amber.par - Atom type definitions /home/edo/nwchem/src/data/amber_x/amber.par - Atom type definitions /home/edo/nwchem/src/data/amber_u/amber.par - - Bond charge definitions /home/edo/nwchem/src/data/amber_s/amber.par - Bond charge definitions /home/edo/nwchem/src/data/amber_x/amber.par - Bond charge definitions /home/edo/nwchem/src/data/amber_u/amber.par + Atom type definitions /home/d3p852/nwchem-5.1.1/src/data/amber_s/amber.par + Atom type definitions /home/d3p852/nwchem-5.1.1/src/data/amber_s/amber95.par + Atom type definitions /home/d3p852/nwchem-5.1.1/src/data/amber_x/amber.par + Atom type definitions /home/d3p852/nwchem-5.1.1/src/data/amber_x/glycam.par + Atom type definitions /home/d3p852/nwchem-5.1.1/src/data/amber_q/amber.par + Atom type definitions /home/d3p852/nwchem-5.1.1/src/data/amber_q/ions.par + Atom type definitions /home/d3p852/nwchem-5.1.1/src/data/amber_t/amber.par + Bond charge definitions /home/d3p852/nwchem-5.1.1/src/data/amber_s/amber.par + Bond charge definitions /home/d3p852/nwchem-5.1.1/src/data/amber_s/amber95.par + Bond charge definitions /home/d3p852/nwchem-5.1.1/src/data/amber_x/amber.par + Bond charge definitions /home/d3p852/nwchem-5.1.1/src/data/amber_x/glycam.par + Bond charge definitions /home/d3p852/nwchem-5.1.1/src/data/amber_q/amber.par + Bond charge definitions /home/d3p852/nwchem-5.1.1/src/data/amber_q/ions.par + Bond charge definitions /home/d3p852/nwchem-5.1.1/src/data/amber_t/amber.par Fragment wat num name type link cntr grp pgrp charge polarizab - 1 OW OW 0 0 1 1 0.000000 0.000000 - 2 2HW HW 0 0 1 1 0.000000 0.000000 - 3 3HW HW 0 0 1 1 0.000000 0.000000 - ------------ + 1 OW OW 0 0 0 1 1 0.000000 0.000000 + 2 2HW HW 0 0 0 1 1 0.000000 0.000000 + 3 3HW HW 0 0 0 1 1 0.000000 0.000000 + ------------ total charge 0.000000 Connectivity @@ -274,57 +261,67 @@ task qmmm scf dynamics Created segment ./wat.sgm - Created sequence ./K6H2O.seq + Created sequence ./k6h2o.seq modify segment 1 set 0 quantum - Parameter file /home/edo/nwchem/src/data/amber_s/amber.par - Parameter file /home/edo/nwchem/src/data/amber_x/amber.par - Parameter file /home/edo/nwchem/src/data/amber_u/amber.par + Parameter file /home/d3p852/nwchem-5.1.1/src/data/amber_s/amber.par + Parameter file /home/d3p852/nwchem-5.1.1/src/data/amber_s/amber95.par + Parameter file /home/d3p852/nwchem-5.1.1/src/data/amber_x/amber.par + Parameter file /home/d3p852/nwchem-5.1.1/src/data/amber_x/glycam.par + Parameter file /home/d3p852/nwchem-5.1.1/src/data/amber_q/amber.par + Parameter file /home/d3p852/nwchem-5.1.1/src/data/amber_q/ions.par + Parameter file /home/d3p852/nwchem-5.1.1/src/data/amber_t/amber.par - Segment charges set 1 set 2 set 3 + Total charge 1.000000 - 1 K 1.000000 1.000000 1.000000 - 2 wat 0.000000 0.000000 0.000000 - 3 wat 0.000000 0.000000 0.000000 - 4 wat 0.000000 0.000000 0.000000 - 5 wat 0.000000 0.000000 0.000000 - 6 wat 0.000000 0.000000 0.000000 - 7 wat 0.000000 0.000000 0.000000 - ------------------------------------ - Total charge 1.000000 1.000000 1.000000 + Created topology k6h2o.top + Topology k6h2o.top - Created topology K6H2O.top + Restart generation using command file directives - Topology K6H2O.top - - PDB file K6H2O.pdb + PDB file k6h2o.pdb Number of missing coordinates 0 Total number of atoms 19 - Centering solute - 1 16 9 -0.316800 0.314900 -0.000950 - 2 19 7 -0.307700 0.318400 0.005350 - 3 4 12 -0.311500 0.319500 0.004000 + Boxsize determined to 0.633600 0.636800 0.639000 + + Solute centered in x-dimension + Solute centered in y-dimension + Solute centered in z-dimension + + Boxsize determined to 0.631700 0.626100 0.631000 - Centering solute - 1 16 9 -0.315850 0.315850 0.000000 - 2 19 7 -0.313050 0.313050 0.000000 - 3 4 12 -0.315500 0.315500 0.000000 Orientation solute + + Boxsize determined to 0.628241 0.637836 0.652438 + + Touch distance set to 0.230000 nm + Box expanded with 0.100000 0.100000 0.100000 + to 0.728241 0.737836 0.752438 + + + Solvent file /home/d3p852/nwchem-5.1.1/src/data/solvents/spce.rst + Number of solvent molecules 216 + Solvent box size 1.855130 1.855130 1.855130 + + Periodic boundary conditions on + + Solvated in box 1.952438 1.952438 1.952438 + Number of solvent molecules 231 - Created restart K6H2O_em.rst - - Created restart K6H2O_em.rst - - Topology K6H2O.top + Box expanded with 0.100000 0.100000 0.100000 + to 2.052438 2.052438 2.052438 - Task times cpu: 0.2s wall: 1.2s + Created restart k6h2o_em.rst + + + Task times cpu: 0.0s wall: 0.1s NWChem Input Module @@ -336,23 +333,68 @@ task qmmm scf dynamics Force field amber - Directory standard files /home/edo/nwchem/src/data/amber_s/ - Directory extensions files /home/edo/nwchem/src/data/amber_x/ - Directory user preferences files /home/edo/nwchem/src/data/amber_u/ - Directory temporary files ./ - Using existing topology K6H2O.top - Topology K6H2O.top + Directories used for fragment and segment files - Read restart K6H2O_em.rst + /home/d3p852/nwchem-5.1.1/src/data/amber_s/ + /home/d3p852/nwchem-5.1.1/src/data/amber_x/ + /home/d3p852/nwchem-5.1.1/src/data/amber_q/ + /home/d3p852/nwchem-5.1.1/src/data/amber_t/ + ./ + + Parameter files used to resolve force field parameters + + /home/d3p852/nwchem-5.1.1/src/data/amber_s/amber.par + /home/d3p852/nwchem-5.1.1/src/data/amber_s/amber95.par + /home/d3p852/nwchem-5.1.1/src/data/amber_x/amber.par + /home/d3p852/nwchem-5.1.1/src/data/amber_x/glycam.par + /home/d3p852/nwchem-5.1.1/src/data/amber_q/amber.par + /home/d3p852/nwchem-5.1.1/src/data/amber_q/ions.par + /home/d3p852/nwchem-5.1.1/src/data/amber_t/amber.par + ./amber.par + Using existing topology k6h2o.top + Topology k6h2o.top + + Restart generation using command file directives + + Read restart k6h2o_em.rst Created pdb Kaq.pdb - Created restart K6H2O_em.rst - Topology K6H2O.top + Task times cpu: 0.0s wall: 0.0s + NWChem Input Module + ------------------- + + + in qmmm_input: + out of qmmm_input: + **************************************************** + * NWChem QM/MM Interface Module * + * * + * Developed Marat Valiev 2004 * + **************************************************** + QM/MM Interface Parameters + -------------------------- + operation task:operation optimize + reference energy qmmm:uqmatm -1043.050000 + bqzone radius qmmm:bqzone 5.000000 + excluded bq's qmmm:bq_exclude none + link atom type qmmm:linkatm hydrogens + optimization method qmmm:optimization bfgs + ecp on link atoms qmmm:link_ecp auto + interface api qmmm:interface qm + ------------------------------------------------------ + + + number of quantum atoms 1 + Total number of Bq charges 30 + Number of solute Bq charges 18 + Number of solvent Bq charges 12 + Total Bq charge: 0.000000000000000 + Task times cpu: 0.1s wall: 0.1s @@ -360,23 +402,78 @@ task qmmm scf dynamics ------------------- - library name resolved from: .nwchemrc - library file name is: - - QM/MM separated atom energy: -1043.05 + Prepare Module + -------------- - Unable to read previous box pair list + Force field amber - Packing solute in 2 integers : 7 7 - significant bits : 6 5 2 3 4 4 4 4 6 2 2 3 3 3 - Packing solvent in 1 integers : 4 - significant bits : 9 5 2 2 - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 + Directories used for fragment and segment files - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + /home/d3p852/nwchem-5.1.1/src/data/amber_s/ + /home/d3p852/nwchem-5.1.1/src/data/amber_x/ + /home/d3p852/nwchem-5.1.1/src/data/amber_q/ + /home/d3p852/nwchem-5.1.1/src/data/amber_t/ + ./ + + Parameter files used to resolve force field parameters + + /home/d3p852/nwchem-5.1.1/src/data/amber_s/amber.par + /home/d3p852/nwchem-5.1.1/src/data/amber_s/amber95.par + /home/d3p852/nwchem-5.1.1/src/data/amber_x/amber.par + /home/d3p852/nwchem-5.1.1/src/data/amber_x/glycam.par + /home/d3p852/nwchem-5.1.1/src/data/amber_q/amber.par + /home/d3p852/nwchem-5.1.1/src/data/amber_q/ions.par + /home/d3p852/nwchem-5.1.1/src/data/amber_t/amber.par + ./amber.par + Using existing topology k6h2o.top + Topology k6h2o.top + + Restart generation using command file directives + + Read restart k6h2o_em.qrs + + Created pdb Kaq_opt.pdb + + + Created restart k6h2o_md.rst + + + Task times cpu: 0.0s wall: 0.0s + + + NWChem Input Module + ------------------- + + + in qmmm_input: + out of qmmm_input: + **************************************************** + * NWChem QM/MM Interface Module * + * * + * Developed Marat Valiev 2004 * + **************************************************** + QM/MM Interface Parameters + -------------------------- + operation task:operation dynamics + reference energy qmmm:uqmatm -1043.050000 + bqzone radius qmmm:bqzone 5.000000 + excluded bq's qmmm:bq_exclude none + link atom type qmmm:linkatm hydrogens + optimization method qmmm:optimization bfgs + qmmm:region 2 qmlink + ecp on link atoms qmmm:link_ecp auto + interface api qmmm:interface qm + ------------------------------------------------------ + + + number of quantum atoms 1 + Total number of Bq charges 30 + Number of solute Bq charges 18 + Number of solvent Bq charges 12 + Total Bq charge: 0.000000000000000 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -387,56 +484,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF input vectors = atomic - output vectors = /tmp/K6H2O.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 K 19.0000 0.01640770 0.02853680 0.05234440 - 2 Bq 0.0000 -0.23108360 -2.40833030 -0.44123910 - 3 Bq 0.0000 -0.58739770 -3.09815350 0.16092880 - 4 Bq 0.0000 -0.37040250 -2.81056710 -1.32769540 - 5 Bq 0.0000 2.48634940 -0.36462000 -0.12874570 - 6 Bq 0.0000 3.14120340 -0.21628550 0.58898830 - 7 Bq 0.0000 3.02303860 -0.21030720 -0.93526740 - 8 Bq 0.0000 -0.10139480 0.39502380 -2.42934290 - 9 Bq 0.0000 0.41531490 1.05493210 -2.94338380 - 10 Bq 0.0000 -0.89155240 0.26022890 -2.99787020 - 11 Bq 0.0000 0.13156330 -0.58618170 2.48377160 - 12 Bq 0.0000 0.71275370 -1.28938120 2.84771830 - 13 Bq 0.0000 0.00000000 0.00000000 3.26219060 - 14 Bq 0.0000 -2.45440950 0.39897090 0.33969800 - 15 Bq 0.0000 -2.87859890 0.61580110 1.20023510 - 16 Bq 0.0000 -3.04113050 0.85713260 -0.30079510 - 17 Bq 0.0000 0.37291270 2.49603900 0.44769610 - 18 Bq 0.0000 0.30735170 2.92261810 1.33088470 - 19 Bq 0.0000 0.00000000 3.18918140 -0.14201210 - 20 Bq -0.8476 -1.98467620 -2.27410040 -3.67565120 - 21 Bq 0.4238 -2.18298200 -3.22404570 -3.91706090 - 22 Bq 0.4238 -2.79788930 -1.85564550 -3.27120110 - 23 Bq -0.8476 4.09743040 -1.94264770 -0.72811110 - 24 Bq 0.4238 3.96495620 -2.92041870 -0.56558550 - 25 Bq 0.4238 4.97721870 -1.65719020 -0.34799720 - 26 Bq -0.8476 -3.29232190 2.66033810 2.59653660 - 27 Bq 0.4238 -2.53027160 2.42808700 1.99210410 - 28 Bq 0.4238 -3.71669940 3.51124680 2.28692690 - 29 Bq -0.8476 1.95264540 2.32115280 2.64983160 - 30 Bq 0.4238 2.07914660 3.31184880 2.59964270 - 31 Bq 0.4238 2.73942490 1.90684900 3.10735790 Atomic Mass ----------- @@ -444,7 +511,7 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.4722155650 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- @@ -454,67 +521,53 @@ task qmmm scf dynamics - Forming initial guess at 4.4s + Forming initial guess at 0.9s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4722155647911257 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4722155647911257 - Starting SCF solution at 4.9s + Starting SCF solution at 1.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4722155647911257 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4722155647911257 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4722155647911257 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4722155647911257 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4722155647911257 Final RHF results ------------------ - Total SCF energy = -593.034202029754 - One-electron energy = -812.038687062880 - Two-electron energy = 219.476700598098 - Nuclear repulsion energy = -0.472215564972 + Total SCF energy = -593.034202023218 + One-electron energy = -812.038686595446 + Two-electron energy = 219.476700137019 + Nuclear repulsion energy = -0.472215564791 Time for solution = 0.1s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4722155647911257 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 K 19.0000 0.01640770 0.02853680 0.05234440 - 2 Bq 0.0000 -0.23108360 -2.40833030 -0.44123910 - 3 Bq 0.0000 -0.58739770 -3.09815350 0.16092880 - 4 Bq 0.0000 -0.37040250 -2.81056710 -1.32769540 - 5 Bq 0.0000 2.48634940 -0.36462000 -0.12874570 - 6 Bq 0.0000 3.14120340 -0.21628550 0.58898830 - 7 Bq 0.0000 3.02303860 -0.21030720 -0.93526740 - 8 Bq 0.0000 -0.10139480 0.39502380 -2.42934290 - 9 Bq 0.0000 0.41531490 1.05493210 -2.94338380 - 10 Bq 0.0000 -0.89155240 0.26022890 -2.99787020 - 11 Bq 0.0000 0.13156330 -0.58618170 2.48377160 - 12 Bq 0.0000 0.71275370 -1.28938120 2.84771830 - 13 Bq 0.0000 0.00000000 0.00000000 3.26219060 - 14 Bq 0.0000 -2.45440950 0.39897090 0.33969800 - 15 Bq 0.0000 -2.87859890 0.61580110 1.20023510 - 16 Bq 0.0000 -3.04113050 0.85713260 -0.30079510 - 17 Bq 0.0000 0.37291270 2.49603900 0.44769610 - 18 Bq 0.0000 0.30735170 2.92261810 1.33088470 - 19 Bq 0.0000 0.00000000 3.18918140 -0.14201210 - 20 Bq -0.8476 -1.98467620 -2.27410040 -3.67565120 - 21 Bq 0.4238 -2.18298200 -3.22404570 -3.91706090 - 22 Bq 0.4238 -2.79788930 -1.85564550 -3.27120110 - 23 Bq -0.8476 4.09743040 -1.94264770 -0.72811110 - 24 Bq 0.4238 3.96495620 -2.92041870 -0.56558550 - 25 Bq 0.4238 4.97721870 -1.65719020 -0.34799720 - 26 Bq -0.8476 -3.29232190 2.66033810 2.59653660 - 27 Bq 0.4238 -2.53027160 2.42808700 1.99210410 - 28 Bq 0.4238 -3.71669940 3.51124680 2.28692690 - 29 Bq -0.8476 1.95264540 2.32115280 2.64983160 - 30 Bq 0.4238 2.07914660 3.31184880 2.59964270 - 31 Bq 0.4238 2.73942490 1.90684900 3.10735790 Atomic Mass ----------- @@ -522,7 +575,7 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.4722155650 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- @@ -537,43 +590,10 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z 1 K 0.031006 0.053927 0.098917 -0.004557 0.000423 -0.000270 - 2 Bq -0.436685 -4.551084 -0.833821 0.000000 0.000000 0.000000 - 3 Bq -1.110021 -5.854661 0.304111 0.000000 0.000000 0.000000 - 4 Bq -0.699959 -5.311202 -2.508981 0.000000 0.000000 0.000000 - 5 Bq 4.698519 -0.689032 -0.243294 0.000000 0.000000 0.000000 - 6 Bq 5.936014 -0.408720 1.113026 0.000000 0.000000 0.000000 - 7 Bq 5.712715 -0.397423 -1.767399 0.000000 0.000000 0.000000 - 8 Bq -0.191608 0.746487 -4.590792 0.000000 0.000000 0.000000 - 9 Bq 0.784831 1.993533 -5.562189 0.000000 0.000000 0.000000 - 10 Bq -1.684790 0.491761 -5.665153 0.000000 0.000000 0.000000 - 11 Bq 0.248619 -1.107723 4.693648 0.000000 0.000000 0.000000 - 12 Bq 1.346909 -2.436577 5.381407 0.000000 0.000000 0.000000 - 13 Bq 0.000000 0.000000 6.164646 0.000000 0.000000 0.000000 - 14 Bq -4.638161 0.753946 0.641936 0.000000 0.000000 0.000000 - 15 Bq -5.439763 1.163695 2.268115 0.000000 0.000000 0.000000 - 16 Bq -5.746903 1.619746 -0.568420 0.000000 0.000000 0.000000 - 17 Bq 0.704703 4.716830 0.846023 0.000000 0.000000 0.000000 - 18 Bq 0.580810 5.522947 2.515007 0.000000 0.000000 0.000000 - 19 Bq 0.000000 6.026679 -0.268364 0.000000 0.000000 0.000000 - 20 Bq -3.750494 -4.297427 -6.945974 -0.004253 -0.004887 -0.007913 - 21 Bq -4.125238 -6.092563 -7.402172 0.001501 0.002217 0.002706 - 22 Bq -5.287244 -3.506662 -6.181674 0.003127 0.002091 0.003689 - 23 Bq 7.743021 -3.671072 -1.375930 0.009967 -0.004817 -0.001907 - 24 Bq 7.492681 -5.518791 -1.068802 -0.003827 0.002860 0.000599 - 25 Bq 9.405580 -3.131635 -0.657619 -0.004061 0.001381 0.000328 - 26 Bq -6.221586 5.027310 4.906743 -0.006535 0.005194 0.005020 - 27 Bq -4.781520 4.588419 3.764531 0.004719 -0.004442 -0.003589 - 28 Bq -7.023543 6.635294 4.321665 0.002559 -0.002386 -0.001530 - 29 Bq 3.689965 4.386343 5.007456 0.007351 0.008717 0.009873 - 30 Bq 3.929017 6.258487 4.912612 -0.002451 -0.003906 -0.003030 - 31 Bq 5.176762 3.603422 5.872055 -0.003541 -0.002445 -0.003976 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.4722155647911257 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -584,56 +604,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.01640770 0.02853680 0.05234440 - 2 Bq 0.0000 -0.23186437 -2.41005507 -0.44172464 - 3 Bq 0.0000 -0.57856249 -3.08104855 0.14599737 - 4 Bq 0.0000 -0.36684455 -2.80029471 -1.30505693 - 5 Bq 0.0000 2.48817026 -0.36415945 -0.12879858 - 6 Bq 0.0000 3.12481328 -0.21999811 0.57102438 - 7 Bq 0.0000 3.01052621 -0.21390485 -0.91646412 - 8 Bq 0.0000 -0.10180982 0.39586772 -2.43105868 - 9 Bq 0.0000 0.40219347 1.03817426 -2.93033014 - 10 Bq 0.0000 -0.87184330 0.26359112 -2.98368928 - 11 Bq 0.0000 0.13224805 -0.58632533 2.48558103 - 12 Bq 0.0000 0.69853530 -1.27217793 2.83881461 - 13 Bq 0.0000 0.00334942 -0.01492340 3.24237310 - 14 Bq 0.0000 -2.45599581 0.40002404 0.34011330 - 15 Bq 0.0000 -2.86767717 0.61021831 1.17807859 - 16 Bq 0.0000 -3.02687277 0.84599895 -0.28523067 - 17 Bq 0.0000 0.37220588 2.49783656 0.44814508 - 18 Bq 0.0000 0.30900381 2.91186848 1.30862870 - 19 Bq 0.0000 0.00956732 3.17139838 -0.12688275 - 20 Bq -0.8476 -1.98467620 -2.27410040 -3.67565120 - 21 Bq 0.4238 -2.18298189 -3.22404594 -3.91706101 - 22 Bq 0.4238 -2.79788941 -1.85564525 -3.27120098 - 23 Bq -0.8476 4.09743040 -1.94264770 -0.72811110 - 24 Bq 0.4238 3.96495614 -2.92041877 -0.56558551 - 25 Bq 0.4238 4.97721876 -1.65719013 -0.34799719 - 26 Bq -0.8476 -3.29232190 2.66033810 2.59653660 - 27 Bq 0.4238 -2.53027156 2.42808697 1.99210409 - 28 Bq 0.4238 -3.71669944 3.51124683 2.28692691 - 29 Bq -0.8476 1.95264540 2.32115280 2.64983160 - 30 Bq 0.4238 2.07914658 3.31184884 2.59964269 - 31 Bq 0.4238 2.73942492 1.90684896 3.10735791 + 1 K 19.0000 0.01641696 0.02855458 0.05234847 Atomic Mass ----------- @@ -641,77 +631,2087 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.4722155701 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.5891150847 1.0246079188 1.8794148870 + 0.5894475511 1.0252464150 1.8795611989 + + + + Forming initial guess at 1.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4722168496432648 + + Starting SCF solution at 1.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4722168496432648 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4722168496432648 + + + Final RHF results + ------------------ + + Total SCF energy = -593.034202091088 + One-electron energy = -812.038685378467 + Two-electron energy = 219.476700137022 + Nuclear repulsion energy = -0.472216849643 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4722168496432648 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.01641696 0.02855458 0.05234847 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.5894475511 1.0252464150 1.8795611989 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.031024 0.053960 0.098924 -0.004557 0.000423 -0.000270 + + Bq nuclear interaction energy = -0.4722168496432648 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.01643754 0.02859363 0.05235743 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.5901864561 1.0266484243 1.8798828467 + + + + Forming initial guess at 1.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4722195868152324 + + Starting SCF solution at 1.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4722195868152324 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4722195868152324 + + + Final RHF results + ------------------ + + Total SCF energy = -593.034202235685 + One-electron energy = -812.038682785894 + Two-electron energy = 219.476700137024 + Nuclear repulsion energy = -0.472219586815 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4722195868152324 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.01643754 0.02859363 0.05235743 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.5901864561 1.0266484243 1.8798828467 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.031062 0.054034 0.098941 -0.004557 0.000423 -0.000270 + + Bq nuclear interaction energy = -0.4722195868152324 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.01647065 0.02865621 0.05237180 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.5913752560 1.0288953891 1.8803985680 + + + + Forming initial guess at 1.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4722240507991399 + + Starting SCF solution at 1.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4722240507991399 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4722240507991399 + + + Final RHF results + ------------------ + + Total SCF energy = -593.034202471497 + One-electron energy = -812.038678557718 + Two-electron energy = 219.476700137020 + Nuclear repulsion energy = -0.472224050799 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4722240507991399 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.01647065 0.02865621 0.05237180 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.5913752560 1.0288953891 1.8803985680 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.031125 0.054152 0.098968 -0.004557 0.000423 -0.000271 + + Bq nuclear interaction energy = -0.4722240507991399 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.01870156 0.03286462 0.05333798 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.6714758060 1.1799972729 1.9150893175 + + + + Forming initial guess at 1.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4725338161859971 + + Starting SCF solution at 1.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4725338161859971 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4725338161859971 + + + Final RHF results + ------------------ + + Total SCF energy = -593.034218833332 + One-electron energy = -812.038385154179 + Two-electron energy = 219.476700137034 + Nuclear repulsion energy = -0.472533816186 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4725338161859971 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.01870156 0.03286462 0.05333798 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.6714758060 1.1799972729 1.9150893175 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.035341 0.062105 0.100794 -0.004562 0.000423 -0.000283 + + Bq nuclear interaction energy = -0.4725338161859971 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.02239241 0.03982610 0.05493640 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.8039950213 1.4299479585 1.9724801059 + + + + Forming initial guess at 2.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4730482343124019 + + Starting SCF solution at 2.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4730482343124019 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4730482343124019 + + + Final RHF results + ------------------ + + Total SCF energy = -593.034246005447 + One-electron energy = -812.037897908157 + Two-electron energy = 219.476700137023 + Nuclear repulsion energy = -0.473048234312 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4730482343124019 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.02239241 0.03982610 0.05493640 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.8039950213 1.4299479585 1.9724801059 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.042316 0.075260 0.103815 -0.004572 0.000423 -0.000304 + + Bq nuclear interaction energy = -0.4730482343124019 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.02652058 0.04761098 0.05672416 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.9522160874 1.7094625462 2.0366694289 + + + + Forming initial guess at 2.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4736266530233193 + + Starting SCF solution at 2.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4736266530233193 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4736266530233193 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4736266530233193 + + + Final RHF results + ------------------ + + Total SCF energy = -593.034276561705 + One-electron energy = -812.037341581290 + Two-electron energy = 219.476691672609 + Nuclear repulsion energy = -0.473626653023 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4736266530233193 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.02652058 0.04761098 0.05672416 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.9522160874 1.7094625462 2.0366694289 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.050117 0.089972 0.107193 -0.004582 0.000423 -0.000327 + + Bq nuclear interaction energy = -0.4736266530233193 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.03093123 0.05592632 0.05863423 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.1105795482 2.0080230669 2.1052497873 + + + + Forming initial guess at 2.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4742480698690578 + + Starting SCF solution at 2.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4742480698690578 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4742480698690578 + + + Final RHF results + ------------------ + + Total SCF energy = -593.034309389715 + One-electron energy = -812.036752992450 + Two-electron energy = 219.476691672603 + Nuclear repulsion energy = -0.474248069869 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4742480698690578 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.03093123 0.05592632 0.05863423 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.1105795482 2.0080230669 2.1052497873 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.058452 0.105685 0.110803 -0.004594 0.000423 -0.000352 + + Bq nuclear interaction energy = -0.4742480698690578 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.03559228 0.06471061 0.06065271 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.2779336056 2.3234209884 2.1777229208 + + + + Forming initial guess at 2.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4749087767268497 + + Starting SCF solution at 2.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4749087767268497 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4749087767268497 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4749087767268497 + + + Final RHF results + ------------------ + + Total SCF energy = -593.034344296643 + One-electron energy = -812.036122491196 + Two-electron energy = 219.476686971279 + Nuclear repulsion energy = -0.474908776727 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4749087767268497 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.03559228 0.06471061 0.06065271 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.2779336056 2.3234209884 2.1777229208 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.067260 0.122285 0.114617 -0.004605 0.000422 -0.000379 + + Bq nuclear interaction energy = -0.4749087767268497 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.04048453 0.07392650 0.06277131 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.4535885639 2.6543157365 2.2537910780 + + + + Forming initial guess at 3.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4756064196962515 + + Starting SCF solution at 3.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4756064196962515 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4756064196962515 + + + Final RHF results + ------------------ + + Total SCF energy = -593.034381156211 + One-electron energy = -812.035461707799 + Two-electron energy = 219.476686971284 + Nuclear repulsion energy = -0.475606419696 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4756064196962515 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.04048453 0.07392650 0.06277131 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.4535885639 2.6543157365 2.2537910780 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.076505 0.139701 0.118621 -0.004618 0.000422 -0.000407 + + Bq nuclear interaction energy = -0.4756064196962515 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.04559197 0.08354262 0.06498316 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.6369704256 2.9995806791 2.3332068883 + + + + Forming initial guess at 3.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4763395496729942 + + Starting SCF solution at 3.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4763395496729942 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4763395496729942 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4763395496729942 + + + Final RHF results + ------------------ + + Total SCF energy = -593.034419894917 + One-electron energy = -812.034759870552 + Two-electron energy = 219.476679525308 + Nuclear repulsion energy = -0.476339549673 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4763395496729942 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.04559197 0.08354262 0.06498316 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.6369704256 2.9995806791 2.3332068883 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.086156 0.157873 0.122800 -0.004631 0.000421 -0.000437 + + Bq nuclear interaction energy = -0.4763395496729942 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.05090060 0.09353115 0.06728220 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.8275756605 3.3582166915 2.4157536441 + + + + Forming initial guess at 3.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4771069077333364 + + Starting SCF solution at 3.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4771069077333364 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4771069077333364 + + + Final RHF results + ------------------ + + Total SCF energy = -593.034460443659 + One-electron energy = -812.034033061238 + Two-electron energy = 219.476679525312 + Nuclear repulsion energy = -0.477106907733 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4771069077333364 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.05090060 0.09353115 0.06728220 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.8275756605 3.3582166915 2.4157536441 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.096188 0.176748 0.127145 -0.004645 0.000421 -0.000468 + + Bq nuclear interaction energy = -0.4771069077333364 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.05639786 0.10386683 0.06966305 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 2.0249534632 3.7293172242 2.5012374122 + + + + Forming initial guess at 3.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4779072813401056 + + Starting SCF solution at 3.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4779072813401056 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4779072813401056 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4779072813401056 + + + Final RHF results + ------------------ + + Total SCF energy = -593.034502742105 + One-electron energy = -812.033267361179 + Two-electron energy = 219.476671900414 + Nuclear repulsion energy = -0.477907281340 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4779072813401056 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.05639786 0.10386683 0.06966305 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 2.0249534632 3.7293172242 2.5012374122 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.106576 0.196280 0.131644 -0.004659 0.000420 -0.000501 + + Bq nuclear interaction energy = -0.4779072813401056 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.06207233 0.11452635 0.07212078 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 2.2286943200 4.1120450070 2.5894818672 + + + + Forming initial guess at 4.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4787397658295190 + + Starting SCF solution at 4.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4787397658295190 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4787397658295190 + + + Final RHF results + ------------------ + + Total SCF energy = -593.034546739262 + One-electron energy = -812.032478873841 + Two-electron energy = 219.476671900409 + Nuclear repulsion energy = -0.478739765830 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4787397658295190 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.06207233 0.11452635 0.07212078 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 2.2286943200 4.1120450070 2.5894818672 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.117300 0.216423 0.136289 -0.004674 0.000419 -0.000535 + + Bq nuclear interaction energy = -0.4787397658295190 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.06791355 0.12548783 0.07465088 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 2.4384219024 4.5056147194 2.6803244883 + + + + Forming initial guess at 4.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4796035868157308 + + Starting SCF solution at 4.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4796035868157308 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4796035868157308 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4796035868157308 + + + Final RHF results + ------------------ + + Total SCF energy = -593.034592398546 + One-electron energy = -812.031651735542 + Two-electron energy = 219.476662923812 + Nuclear repulsion energy = -0.479603586816 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4796035868157308 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.06791355 0.12548783 0.07465088 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 2.4384219024 4.5056147194 2.6803244883 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.128338 0.237138 0.141070 -0.004689 0.000417 -0.000570 + + Bq nuclear interaction energy = -0.4796035868157308 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.07391178 0.13673048 0.07724912 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 2.6537871713 4.9092795687 2.7736137069 + + + + Forming initial guess at 4.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4804979404132638 + + Starting SCF solution at 4.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4804979404132638 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4804979404132638 + + + Final RHF results + ------------------ + + Total SCF energy = -593.034639673660 + One-electron energy = -812.030804657070 + Two-electron energy = 219.476662923823 + Nuclear repulsion energy = -0.480497940413 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4804979404132638 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.07391178 0.13673048 0.07724912 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 2.6537871713 4.9092795687 2.7736137069 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.139673 0.258383 0.145980 -0.004705 0.000416 -0.000607 + + Bq nuclear interaction energy = -0.4804979404132638 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.08005794 0.14823426 0.07991152 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 2.8744639742 5.3223203704 2.8692066153 + + + + Forming initial guess at 4.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4814221049836827 + + Starting SCF solution at 4.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4814221049836827 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4814221049836827 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4814221049836827 + + + Final RHF results + ------------------ + + Total SCF energy = -593.034688531525 + One-electron energy = -812.029919448762 + Two-electron energy = 219.476653022221 + Nuclear repulsion energy = -0.481422104984 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4814221049836827 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.08005794 0.14823426 0.07991152 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 2.8744639742 5.3223203704 2.8692066153 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.151288 0.280122 0.151011 -0.004721 0.000414 -0.000645 + + Bq nuclear interaction energy = -0.4814221049836827 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.08634350 0.15997965 0.08263429 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 3.1001457260 5.7440364127 2.9669671543 + + + + Forming initial guess at 5.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4823755981325978 + + Starting SCF solution at 5.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4823755981325978 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4823755981325978 + + + Final RHF results + ------------------ + + Total SCF energy = -593.034738942143 + One-electron energy = -812.029016366225 + Two-electron energy = 219.476653022215 + Nuclear repulsion energy = -0.482375598133 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4823755981325978 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.08634350 0.15997965 0.08263429 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 3.1001457260 5.7440364127 2.9669671543 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.163166 0.302318 0.156156 -0.004737 0.000413 -0.000684 + + Bq nuclear interaction energy = -0.4823755981325978 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.09276040 0.17194744 0.08541379 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 3.3305428933 6.1737374819 3.0667645531 + + + + Forming initial guess at 5.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4833579956577648 + + Starting SCF solution at 5.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4833579956577648 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4833579956577648 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4833579956577648 + + + Final RHF results + ------------------ + + Total SCF energy = -593.034790888723 + One-electron energy = -812.028074804385 + Two-electron energy = 219.476641911320 + Nuclear repulsion energy = -0.483357995658 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4833579956577648 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.09276040 0.17194744 0.08541379 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 3.3305428933 6.1737374819 3.0667645531 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.175292 0.324934 0.161409 -0.004754 0.000410 -0.000724 + + Bq nuclear interaction energy = -0.4833579956577648 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.09930098 0.18411850 0.08824649 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 3.5653810706 6.6107367930 3.1684720227 Forming initial guess at 5.4s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4843687492978750 Starting SCF solution at 5.4s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4843687492978750 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4843687492978750 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4843687492978750 Final RHF results ------------------ - Total SCF energy = -593.034202030025 - One-electron energy = -812.038687058050 - Two-electron energy = 219.476700598098 - Nuclear repulsion energy = -0.472215570073 + Total SCF energy = -593.034844338721 + One-electron energy = -812.027113484294 + Two-electron energy = 219.476637894872 + Nuclear repulsion energy = -0.484368749298 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4843687492978750 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.01640770 0.02853680 0.05234440 - 2 Bq 0.0000 -0.23186437 -2.41005507 -0.44172464 - 3 Bq 0.0000 -0.57856249 -3.08104855 0.14599737 - 4 Bq 0.0000 -0.36684455 -2.80029471 -1.30505693 - 5 Bq 0.0000 2.48817026 -0.36415945 -0.12879858 - 6 Bq 0.0000 3.12481328 -0.21999811 0.57102438 - 7 Bq 0.0000 3.01052621 -0.21390485 -0.91646412 - 8 Bq 0.0000 -0.10180982 0.39586772 -2.43105868 - 9 Bq 0.0000 0.40219347 1.03817426 -2.93033014 - 10 Bq 0.0000 -0.87184330 0.26359112 -2.98368928 - 11 Bq 0.0000 0.13224805 -0.58632533 2.48558103 - 12 Bq 0.0000 0.69853530 -1.27217793 2.83881461 - 13 Bq 0.0000 0.00334942 -0.01492340 3.24237310 - 14 Bq 0.0000 -2.45599581 0.40002404 0.34011330 - 15 Bq 0.0000 -2.86767717 0.61021831 1.17807859 - 16 Bq 0.0000 -3.02687277 0.84599895 -0.28523067 - 17 Bq 0.0000 0.37220588 2.49783656 0.44814508 - 18 Bq 0.0000 0.30900381 2.91186848 1.30862870 - 19 Bq 0.0000 0.00956732 3.17139838 -0.12688275 - 20 Bq -0.8476 -1.98467620 -2.27410040 -3.67565120 - 21 Bq 0.4238 -2.18298189 -3.22404594 -3.91706101 - 22 Bq 0.4238 -2.79788941 -1.85564525 -3.27120098 - 23 Bq -0.8476 4.09743040 -1.94264770 -0.72811110 - 24 Bq 0.4238 3.96495614 -2.92041877 -0.56558551 - 25 Bq 0.4238 4.97721876 -1.65719013 -0.34799719 - 26 Bq -0.8476 -3.29232190 2.66033810 2.59653660 - 27 Bq 0.4238 -2.53027156 2.42808697 1.99210409 - 28 Bq 0.4238 -3.71669944 3.51124683 2.28692691 - 29 Bq -0.8476 1.95264540 2.32115280 2.64983160 - 30 Bq 0.4238 2.07914658 3.31184884 2.59964269 - 31 Bq 0.4238 2.73942492 1.90684896 3.10735791 + 1 K 19.0000 0.09930098 0.18411850 0.08824649 Atomic Mass ----------- @@ -719,13 +2719,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.4722155701 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.5891150847 1.0246079188 1.8794148870 + 3.5653810706 6.6107367930 3.1684720227 @@ -733,44 +2733,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.031006 0.053927 0.098917 -0.004557 0.000423 -0.000270 - 2 Bq -0.438160 -4.554344 -0.834739 0.000000 0.000000 0.000000 - 3 Bq -1.093325 -5.822338 0.275895 0.000000 0.000000 0.000000 - 4 Bq -0.693236 -5.291790 -2.466200 0.000000 0.000000 0.000000 - 5 Bq 4.701960 -0.688162 -0.243394 0.000000 0.000000 0.000000 - 6 Bq 5.905041 -0.415736 1.079080 0.000000 0.000000 0.000000 - 7 Bq 5.689070 -0.404222 -1.731866 0.000000 0.000000 0.000000 - 8 Bq -0.192393 0.748082 -4.594035 0.000000 0.000000 0.000000 - 9 Bq 0.760035 1.961865 -5.537521 0.000000 0.000000 0.000000 - 10 Bq -1.647545 0.498115 -5.638355 0.000000 0.000000 0.000000 - 11 Bq 0.249913 -1.107994 4.697067 0.000000 0.000000 0.000000 - 12 Bq 1.320040 -2.404068 5.364582 0.000000 0.000000 0.000000 - 13 Bq 0.006329 -0.028201 6.127197 0.000000 0.000000 0.000000 - 14 Bq -4.641159 0.755936 0.642721 0.000000 0.000000 0.000000 - 15 Bq -5.419124 1.153145 2.226246 0.000000 0.000000 0.000000 - 16 Bq -5.719960 1.598706 -0.539008 0.000000 0.000000 0.000000 - 17 Bq 0.703367 4.720227 0.846871 0.000000 0.000000 0.000000 - 18 Bq 0.583933 5.502634 2.472950 0.000000 0.000000 0.000000 - 19 Bq 0.018080 5.993074 -0.239774 0.000000 0.000000 0.000000 - 20 Bq -3.750494 -4.297427 -6.945974 -0.004253 -0.004887 -0.007913 - 21 Bq -4.125238 -6.092563 -7.402172 0.001501 0.002217 0.002706 - 22 Bq -5.287244 -3.506661 -6.181674 0.003127 0.002091 0.003689 - 23 Bq 7.743021 -3.671072 -1.375930 0.009967 -0.004817 -0.001907 - 24 Bq 7.492681 -5.518791 -1.068802 -0.003827 0.002860 0.000599 - 25 Bq 9.405580 -3.131635 -0.657619 -0.004061 0.001381 0.000328 - 26 Bq -6.221586 5.027310 4.906743 -0.006535 0.005194 0.005020 - 27 Bq -4.781520 4.588419 3.764531 0.004719 -0.004442 -0.003589 - 28 Bq -7.023544 6.635294 4.321665 0.002559 -0.002386 -0.001530 - 29 Bq 3.689965 4.386343 5.007456 0.007351 0.008717 0.009873 - 30 Bq 3.929017 6.258487 4.912612 -0.002451 -0.003906 -0.003030 - 31 Bq 5.176762 3.603422 5.872055 -0.003541 -0.002445 -0.003976 + 1 K 0.187652 0.347934 0.166762 -0.004771 0.000408 -0.000766 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.4843687492978750 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -781,56 +2748,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.01662814 0.02875515 0.05243900 - 2 Bq 0.0000 -0.23231239 -2.41254267 -0.44226123 - 3 Bq 0.0000 -0.57746956 -3.07792209 0.15270582 - 4 Bq 0.0000 -0.36411108 -2.79498932 -1.30956317 - 5 Bq 0.0000 2.48598092 -0.35948777 -0.12728657 - 6 Bq 0.0000 3.11956994 -0.22145002 0.57653129 - 7 Bq 0.0000 3.00337185 -0.21564030 -0.91941252 - 8 Bq 0.0000 -0.10212129 0.39656982 -2.43321789 - 9 Bq 0.0000 0.40837591 1.03905576 -2.92561351 - 10 Bq 0.0000 -0.87571981 0.25834523 -2.97937565 - 11 Bq 0.0000 0.13256410 -0.58684997 2.48798353 - 12 Bq 0.0000 0.69941996 -1.27662842 2.83255450 - 13 Bq 0.0000 -0.00123366 -0.00945184 3.23935465 - 14 Bq 0.0000 -2.45834275 0.40063748 0.34041606 - 15 Bq 0.0000 -2.86252042 0.60623884 1.18316010 - 16 Bq 0.0000 -3.02308067 0.84400758 -0.29231060 - 17 Bq 0.0000 0.37118106 2.49900295 0.44761055 - 18 Bq 0.0000 0.31248967 2.90482516 1.31231436 - 19 Bq 0.0000 0.01029936 3.16728634 -0.13463571 - 20 Bq -0.8476 -1.98416560 -2.27412977 -3.67500872 - 21 Bq 0.4238 -2.18303087 -3.22287223 -3.92065178 - 22 Bq 0.4238 -2.80031608 -1.85379672 -3.27850061 - 23 Bq -0.8476 4.10125356 -1.94664577 -0.72911231 - 24 Bq 0.4238 3.96993318 -2.92583922 -0.57440217 - 25 Bq 0.4238 4.98381372 -1.66458890 -0.35290547 - 26 Bq -0.8476 -3.29229660 2.66009175 2.59618318 - 27 Bq 0.4238 -2.52870456 2.43755463 1.99004425 - 28 Bq 0.4238 -3.71868485 3.51355629 2.29653117 - 29 Bq -0.8476 1.95364469 2.32006835 2.64914686 - 30 Bq 0.4238 2.07383410 3.31155364 2.59903173 - 31 Bq 0.4238 2.73756226 1.91193875 3.11701819 + 1 K 19.0000 0.10595798 0.19647361 0.09112893 Atomic Mass ----------- @@ -838,77 +2775,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.4778837857 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.5970298703 1.0324477925 1.8828116559 + 3.8043995417 7.0543444279 3.2719655687 - Forming initial guess at 5.7s + Forming initial guess at 5.9s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4854073371533356 - Starting SCF solution at 5.7s + Starting SCF solution at 5.9s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4854073371533356 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4854073371533356 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4854073371533356 Final RHF results ------------------ - Total SCF energy = -593.034500390797 - One-electron energy = -812.033317203229 - Two-electron energy = 219.476700598099 - Nuclear repulsion energy = -0.477883785667 + Total SCF energy = -593.034899266329 + One-electron energy = -812.026122743862 + Two-electron energy = 219.476630814687 + Nuclear repulsion energy = -0.485407337153 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4854073371533356 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.01662814 0.02875515 0.05243900 - 2 Bq 0.0000 -0.23231239 -2.41254267 -0.44226123 - 3 Bq 0.0000 -0.57746956 -3.07792209 0.15270582 - 4 Bq 0.0000 -0.36411108 -2.79498932 -1.30956317 - 5 Bq 0.0000 2.48598092 -0.35948777 -0.12728657 - 6 Bq 0.0000 3.11956994 -0.22145002 0.57653129 - 7 Bq 0.0000 3.00337185 -0.21564030 -0.91941252 - 8 Bq 0.0000 -0.10212129 0.39656982 -2.43321789 - 9 Bq 0.0000 0.40837591 1.03905576 -2.92561351 - 10 Bq 0.0000 -0.87571981 0.25834523 -2.97937565 - 11 Bq 0.0000 0.13256410 -0.58684997 2.48798353 - 12 Bq 0.0000 0.69941996 -1.27662842 2.83255450 - 13 Bq 0.0000 -0.00123366 -0.00945184 3.23935465 - 14 Bq 0.0000 -2.45834275 0.40063748 0.34041606 - 15 Bq 0.0000 -2.86252042 0.60623884 1.18316010 - 16 Bq 0.0000 -3.02308067 0.84400758 -0.29231060 - 17 Bq 0.0000 0.37118106 2.49900295 0.44761055 - 18 Bq 0.0000 0.31248967 2.90482516 1.31231436 - 19 Bq 0.0000 0.01029936 3.16728634 -0.13463571 - 20 Bq -0.8476 -1.98416560 -2.27412977 -3.67500872 - 21 Bq 0.4238 -2.18303087 -3.22287223 -3.92065178 - 22 Bq 0.4238 -2.80031608 -1.85379672 -3.27850061 - 23 Bq -0.8476 4.10125356 -1.94664577 -0.72911231 - 24 Bq 0.4238 3.96993318 -2.92583922 -0.57440217 - 25 Bq 0.4238 4.98381372 -1.66458890 -0.35290547 - 26 Bq -0.8476 -3.29229660 2.66009175 2.59618318 - 27 Bq 0.4238 -2.52870456 2.43755463 1.99004425 - 28 Bq 0.4238 -3.71868485 3.51355629 2.29653117 - 29 Bq -0.8476 1.95364469 2.32006835 2.64914686 - 30 Bq 0.4238 2.07383410 3.31155364 2.59903173 - 31 Bq 0.4238 2.73756226 1.91193875 3.11701819 + 1 K 19.0000 0.10595798 0.19647361 0.09112893 Atomic Mass ----------- @@ -916,13 +2833,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.4778837857 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.5970298703 1.0324477925 1.8828116559 + 3.8043995417 7.0543444279 3.2719655687 @@ -930,44 +2847,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.031423 0.054339 0.099095 -0.004555 0.000440 -0.000292 - 2 Bq -0.439007 -4.559045 -0.835753 0.000000 0.000000 0.000000 - 3 Bq -1.091259 -5.816429 0.288572 0.000000 0.000000 0.000000 - 4 Bq -0.688070 -5.281764 -2.474716 0.000000 0.000000 0.000000 - 5 Bq 4.697823 -0.679333 -0.240537 0.000000 0.000000 0.000000 - 6 Bq 5.895132 -0.418480 1.089486 0.000000 0.000000 0.000000 - 7 Bq 5.675550 -0.407501 -1.737438 0.000000 0.000000 0.000000 - 8 Bq -0.192981 0.749408 -4.598115 0.000000 0.000000 0.000000 - 9 Bq 0.771719 1.963531 -5.528608 0.000000 0.000000 0.000000 - 10 Bq -1.654870 0.488202 -5.630204 0.000000 0.000000 0.000000 - 11 Bq 0.250510 -1.108986 4.701607 0.000000 0.000000 0.000000 - 12 Bq 1.321712 -2.412478 5.352752 0.000000 0.000000 0.000000 - 13 Bq -0.002331 -0.017861 6.121493 0.000000 0.000000 0.000000 - 14 Bq -4.645594 0.757095 0.643293 0.000000 0.000000 0.000000 - 15 Bq -5.409379 1.145625 2.235848 0.000000 0.000000 0.000000 - 16 Bq -5.712794 1.594943 -0.552387 0.000000 0.000000 0.000000 - 17 Bq 0.701430 4.722431 0.845861 0.000000 0.000000 0.000000 - 18 Bq 0.590520 5.489324 2.479915 0.000000 0.000000 0.000000 - 19 Bq 0.019463 5.985303 -0.254425 0.000000 0.000000 0.000000 - 20 Bq -3.749529 -4.297482 -6.944759 -0.004253 -0.004889 -0.007914 - 21 Bq -4.125330 -6.090345 -7.408958 0.001499 0.002214 0.002705 - 22 Bq -5.291830 -3.503168 -6.195468 0.003118 0.002081 0.003683 - 23 Bq 7.750245 -3.678627 -1.377822 0.009942 -0.004811 -0.001904 - 24 Bq 7.502086 -5.529034 -1.085463 -0.003812 0.002851 0.000605 - 25 Bq 9.418042 -3.145617 -0.666895 -0.004046 0.001380 0.000330 - 26 Bq -6.221538 5.026845 4.906075 -0.006537 0.005195 0.005020 - 27 Bq -4.778559 4.606310 3.760638 0.004704 -0.004447 -0.003576 - 28 Bq -7.027295 6.639659 4.339815 0.002551 -0.002379 -0.001531 - 29 Bq 3.691853 4.384293 5.006162 0.007359 0.008718 0.009877 - 30 Bq 3.918978 6.257929 4.911458 -0.002449 -0.003914 -0.003035 - 31 Bq 5.173243 3.613040 5.890310 -0.003521 -0.002439 -0.003969 + 1 K 0.200232 0.371281 0.172209 -0.004789 0.000405 -0.000809 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.4854073371533356 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -978,56 +2862,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.01693110 0.02907643 0.05258823 - 2 Bq 0.0000 -0.23276178 -2.41580065 -0.44294201 - 3 Bq 0.0000 -0.57704580 -3.07642137 0.15780571 - 4 Bq 0.0000 -0.36237550 -2.79174394 -1.31341081 - 5 Bq 0.0000 2.48268637 -0.35286627 -0.12509411 - 6 Bq 0.0000 3.11466829 -0.22275900 0.58167322 - 7 Bq 0.0000 2.99611157 -0.21736362 -0.92126155 - 8 Bq 0.0000 -0.10246735 0.39739117 -2.43597488 - 9 Bq 0.0000 0.41311435 1.04016139 -2.92266882 - 10 Bq 0.0000 -0.87901051 0.25455151 -2.97673967 - 11 Bq 0.0000 0.13283056 -0.58758995 2.49108591 - 12 Bq 0.0000 0.70047568 -1.28025627 2.82848989 - 13 Bq 0.0000 -0.00452840 -0.00516088 3.23791782 - 14 Bq 0.0000 -2.46139728 0.40123259 0.34076578 - 15 Bq 0.0000 -2.85914823 0.60355567 1.18735222 - 16 Bq 0.0000 -3.02082720 0.84293103 -0.29781833 - 17 Bq 0.0000 0.36982835 2.50024544 0.44665403 - 18 Bq 0.0000 0.31522679 2.89916782 1.31482950 - 19 Bq 0.0000 0.01060029 3.16457119 -0.14111761 - 20 Bq -0.8476 -1.98344081 -2.27415514 -3.67407637 - 21 Bq 0.4238 -2.18295297 -3.22116206 -3.92581639 - 22 Bq 0.4238 -2.80360101 -1.85122774 -3.28875842 - 23 Bq -0.8476 4.10673133 -1.95240774 -0.73047827 - 24 Bq 0.4238 3.97701063 -2.93364609 -0.58784597 - 25 Bq 0.4238 4.99358323 -1.67560523 -0.36051314 - 26 Bq -0.8476 -3.29226473 2.65973310 2.59560196 - 27 Bq 0.4238 -2.52623429 2.45212824 1.98724552 - 28 Bq 0.4238 -3.72163431 3.51693075 2.31125371 - 29 Bq -0.8476 1.95515676 2.31843078 2.64817268 - 30 Bq 0.4238 2.06599735 3.31099016 2.59777017 - 31 Bq 0.4238 2.73464065 1.91952482 3.13116238 + 1 K 19.0000 0.11272451 0.20899330 0.09405772 Atomic Mass ----------- @@ -1035,77 +2889,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.4862232961 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.6079077277 1.0439832733 1.8881696391 + 4.0473502076 7.5038611945 3.3771229788 - Forming initial guess at 6.0s + Forming initial guess at 6.1s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4864734198560345 - Starting SCF solution at 6.0s + Starting SCF solution at 6.1s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4864734198560345 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4864734198560345 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4864734198560345 Final RHF results ------------------ - Total SCF energy = -593.034939357007 - One-electron energy = -812.025413847614 - Two-electron energy = 219.476697786710 - Nuclear repulsion energy = -0.486223296102 + Total SCF energy = -593.034955653984 + One-electron energy = -812.025106872603 + Two-electron energy = 219.476624638476 + Nuclear repulsion energy = -0.486473419856 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4864734198560345 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.01693110 0.02907643 0.05258823 - 2 Bq 0.0000 -0.23276178 -2.41580065 -0.44294201 - 3 Bq 0.0000 -0.57704580 -3.07642137 0.15780571 - 4 Bq 0.0000 -0.36237550 -2.79174394 -1.31341081 - 5 Bq 0.0000 2.48268637 -0.35286627 -0.12509411 - 6 Bq 0.0000 3.11466829 -0.22275900 0.58167322 - 7 Bq 0.0000 2.99611157 -0.21736362 -0.92126155 - 8 Bq 0.0000 -0.10246735 0.39739117 -2.43597488 - 9 Bq 0.0000 0.41311435 1.04016139 -2.92266882 - 10 Bq 0.0000 -0.87901051 0.25455151 -2.97673967 - 11 Bq 0.0000 0.13283056 -0.58758995 2.49108591 - 12 Bq 0.0000 0.70047568 -1.28025627 2.82848989 - 13 Bq 0.0000 -0.00452840 -0.00516088 3.23791782 - 14 Bq 0.0000 -2.46139728 0.40123259 0.34076578 - 15 Bq 0.0000 -2.85914823 0.60355567 1.18735222 - 16 Bq 0.0000 -3.02082720 0.84293103 -0.29781833 - 17 Bq 0.0000 0.36982835 2.50024544 0.44665403 - 18 Bq 0.0000 0.31522679 2.89916782 1.31482950 - 19 Bq 0.0000 0.01060029 3.16457119 -0.14111761 - 20 Bq -0.8476 -1.98344081 -2.27415514 -3.67407637 - 21 Bq 0.4238 -2.18295297 -3.22116206 -3.92581639 - 22 Bq 0.4238 -2.80360101 -1.85122774 -3.28875842 - 23 Bq -0.8476 4.10673133 -1.95240774 -0.73047827 - 24 Bq 0.4238 3.97701063 -2.93364609 -0.58784597 - 25 Bq 0.4238 4.99358323 -1.67560523 -0.36051314 - 26 Bq -0.8476 -3.29226473 2.65973310 2.59560196 - 27 Bq 0.4238 -2.52623429 2.45212824 1.98724552 - 28 Bq 0.4238 -3.72163431 3.51693075 2.31125371 - 29 Bq -0.8476 1.95515676 2.31843078 2.64817268 - 30 Bq 0.4238 2.06599735 3.31099016 2.59777017 - 31 Bq 0.4238 2.73464065 1.91952482 3.13116238 + 1 K 19.0000 0.11272451 0.20899330 0.09405772 Atomic Mass ----------- @@ -1113,13 +2947,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.4862232961 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.6079077277 1.0439832733 1.8881696391 + 4.0473502076 7.5038611945 3.3771229788 @@ -1127,44 +2961,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.031995 0.054946 0.099377 -0.004551 0.000465 -0.000326 - 2 Bq -0.439856 -4.565201 -0.837039 0.000000 0.000000 0.000000 - 3 Bq -1.090458 -5.813593 0.298210 0.000000 0.000000 0.000000 - 4 Bq -0.684790 -5.275631 -2.481987 0.000000 0.000000 0.000000 - 5 Bq 4.691597 -0.666821 -0.236394 0.000000 0.000000 0.000000 - 6 Bq 5.885870 -0.420953 1.099203 0.000000 0.000000 0.000000 - 7 Bq 5.661830 -0.410758 -1.740932 0.000000 0.000000 0.000000 - 8 Bq -0.193635 0.750960 -4.603325 0.000000 0.000000 0.000000 - 9 Bq 0.780673 1.965620 -5.523043 0.000000 0.000000 0.000000 - 10 Bq -1.661089 0.481033 -5.625222 0.000000 0.000000 0.000000 - 11 Bq 0.251013 -1.110384 4.707470 0.000000 0.000000 0.000000 - 12 Bq 1.323707 -2.419334 5.345071 0.000000 0.000000 0.000000 - 13 Bq -0.008557 -0.009753 6.118777 0.000000 0.000000 0.000000 - 14 Bq -4.651366 0.758220 0.643954 0.000000 0.000000 0.000000 - 15 Bq -5.403007 1.140555 2.243770 0.000000 0.000000 0.000000 - 16 Bq -5.708536 1.592909 -0.562795 0.000000 0.000000 0.000000 - 17 Bq 0.698874 4.724779 0.844054 0.000000 0.000000 0.000000 - 18 Bq 0.595692 5.478633 2.484667 0.000000 0.000000 0.000000 - 19 Bq 0.020032 5.980172 -0.266674 0.000000 0.000000 0.000000 - 20 Bq -3.748160 -4.297530 -6.942998 -0.004254 -0.004891 -0.007915 - 21 Bq -4.125183 -6.087114 -7.418717 0.001497 0.002209 0.002704 - 22 Bq -5.298038 -3.498313 -6.214852 0.003105 0.002067 0.003675 - 23 Bq 7.760597 -3.689516 -1.380404 0.009907 -0.004802 -0.001898 - 24 Bq 7.515460 -5.543787 -1.110868 -0.003791 0.002838 0.000614 - 25 Bq 9.436504 -3.166435 -0.681271 -0.004023 0.001379 0.000334 - 26 Bq -6.221478 5.026167 4.904976 -0.006540 0.005195 0.005020 - 27 Bq -4.773891 4.633850 3.755350 0.004679 -0.004454 -0.003555 - 28 Bq -7.032869 6.646035 4.367636 0.002540 -0.002368 -0.001533 - 29 Bq 3.694711 4.381199 5.004321 0.007371 0.008719 0.009882 - 30 Bq 3.904169 6.256864 4.909074 -0.002447 -0.003925 -0.003043 - 31 Bq 5.167722 3.627376 5.917039 -0.003492 -0.002432 -0.003959 + 1 K 0.213018 0.394940 0.177743 -0.004807 0.000403 -0.000852 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.4864734198560345 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -1175,56 +2976,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.01728269 0.02949631 0.05280363 - 2 Bq 0.0000 -0.23311140 -2.41966615 -0.44372042 - 3 Bq 0.0000 -0.57791274 -3.07810799 0.15911906 - 4 Bq 0.0000 -0.36275131 -2.79277252 -1.31540508 - 5 Bq 0.0000 2.47851421 -0.34459478 -0.12230154 - 6 Bq 0.0000 3.11163793 -0.22353002 0.58505049 - 7 Bq 0.0000 2.99053363 -0.21865460 -0.92094050 - 8 Bq 0.0000 -0.10279746 0.39823828 -2.43915313 - 9 Bq 0.0000 0.41441537 1.04150056 -2.92346045 - 10 Bq 0.0000 -0.88068890 0.25405502 -2.97761864 - 11 Bq 0.0000 0.13294914 -0.58854032 2.49471274 - 12 Bq 0.0000 0.70168006 -1.28177271 2.82911230 - 13 Bq 0.0000 -0.00490861 -0.00374210 3.23959882 - 14 Bq 0.0000 -2.46499889 0.40165948 0.34111781 - 15 Bq 0.0000 -2.85961470 0.60371663 1.18923356 - 16 Bq 0.0000 -3.02177124 0.84373066 -0.29952766 - 17 Bq 0.0000 0.36820711 2.50136442 0.44517658 - 18 Bq 0.0000 0.31608165 2.89718117 1.31492431 - 19 Bq 0.0000 0.01005139 3.16493892 -0.14409616 - 20 Bq -0.8476 -1.98254043 -2.27415217 -3.67289420 - 21 Bq 0.4238 -2.18259257 -3.21899886 -3.93220915 - 22 Bq 0.4238 -2.80735472 -1.84818112 -3.30110072 - 23 Bq -0.8476 4.11363342 -1.95972895 -0.73206724 - 24 Bq 0.4238 3.98566641 -2.94350201 -0.60630872 - 25 Bq 0.4238 5.00646220 -1.69033456 -0.37111902 - 26 Bq -0.8476 -3.29221141 2.65928553 2.59473883 - 27 Bq 0.4238 -2.52278328 2.47240194 1.98395666 - 28 Bq 0.4238 -3.72578835 3.52109573 2.33150095 - 29 Bq -0.8476 1.95720725 2.31620918 2.64697077 - 30 Bq 0.4238 2.05577683 3.31000024 2.59536064 - 31 Bq 0.4238 2.73056156 1.92962921 3.14944390 + 1 K 19.0000 0.11959397 0.22165767 0.09702946 Atomic Mass ----------- @@ -1232,77 +3003,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.4970669637 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.6205312932 1.0590588948 1.8959033357 + 4.2939968389 7.9585727771 3.4838228587 Forming initial guess at 6.3s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4875667712315108 - Starting SCF solution at 6.4s + Starting SCF solution at 6.3s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4875667712315108 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4875667712315108 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4875667712315108 Final RHF results ------------------ - Total SCF energy = -593.035510122090 - One-electron energy = -812.015140370970 - Two-electron energy = 219.476697212554 - Nuclear repulsion energy = -0.497066963674 + Total SCF energy = -593.035013490091 + One-electron energy = -812.024064307551 + Two-electron energy = 219.476617588691 + Nuclear repulsion energy = -0.487566771232 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4875667712315108 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.01728269 0.02949631 0.05280363 - 2 Bq 0.0000 -0.23311140 -2.41966615 -0.44372042 - 3 Bq 0.0000 -0.57791274 -3.07810799 0.15911906 - 4 Bq 0.0000 -0.36275131 -2.79277252 -1.31540508 - 5 Bq 0.0000 2.47851421 -0.34459478 -0.12230154 - 6 Bq 0.0000 3.11163793 -0.22353002 0.58505049 - 7 Bq 0.0000 2.99053363 -0.21865460 -0.92094050 - 8 Bq 0.0000 -0.10279746 0.39823828 -2.43915313 - 9 Bq 0.0000 0.41441537 1.04150056 -2.92346045 - 10 Bq 0.0000 -0.88068890 0.25405502 -2.97761864 - 11 Bq 0.0000 0.13294914 -0.58854032 2.49471274 - 12 Bq 0.0000 0.70168006 -1.28177271 2.82911230 - 13 Bq 0.0000 -0.00490861 -0.00374210 3.23959882 - 14 Bq 0.0000 -2.46499889 0.40165948 0.34111781 - 15 Bq 0.0000 -2.85961470 0.60371663 1.18923356 - 16 Bq 0.0000 -3.02177124 0.84373066 -0.29952766 - 17 Bq 0.0000 0.36820711 2.50136442 0.44517658 - 18 Bq 0.0000 0.31608165 2.89718117 1.31492431 - 19 Bq 0.0000 0.01005139 3.16493892 -0.14409616 - 20 Bq -0.8476 -1.98254043 -2.27415217 -3.67289420 - 21 Bq 0.4238 -2.18259257 -3.21899886 -3.93220915 - 22 Bq 0.4238 -2.80735472 -1.84818112 -3.30110072 - 23 Bq -0.8476 4.11363342 -1.95972895 -0.73206724 - 24 Bq 0.4238 3.98566641 -2.94350201 -0.60630872 - 25 Bq 0.4238 5.00646220 -1.69033456 -0.37111902 - 26 Bq -0.8476 -3.29221141 2.65928553 2.59473883 - 27 Bq 0.4238 -2.52278328 2.47240194 1.98395666 - 28 Bq 0.4238 -3.72578835 3.52109573 2.33150095 - 29 Bq -0.8476 1.95720725 2.31620918 2.64697077 - 30 Bq 0.4238 2.05577683 3.31000024 2.59536064 - 31 Bq 0.4238 2.73056156 1.92962921 3.14944390 + 1 K 19.0000 0.11959397 0.22165767 0.09702946 Atomic Mass ----------- @@ -1310,13 +3061,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.4970669637 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.6205312932 1.0590588948 1.8959033357 + 4.2939968389 7.9585727771 3.4838228587 @@ -1324,44 +3075,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.032660 0.055740 0.099784 -0.004543 0.000496 -0.000374 - 2 Bq -0.440517 -4.572506 -0.838510 0.000000 0.000000 0.000000 - 3 Bq -1.092097 -5.816781 0.300691 0.000000 0.000000 0.000000 - 4 Bq -0.685501 -5.277575 -2.485755 0.000000 0.000000 0.000000 - 5 Bq 4.683713 -0.651190 -0.231116 0.000000 0.000000 0.000000 - 6 Bq 5.880143 -0.422410 1.105585 0.000000 0.000000 0.000000 - 7 Bq 5.651289 -0.413197 -1.740325 0.000000 0.000000 0.000000 - 8 Bq -0.194259 0.752561 -4.609331 0.000000 0.000000 0.000000 - 9 Bq 0.783131 1.968151 -5.524539 0.000000 0.000000 0.000000 - 10 Bq -1.664261 0.480094 -5.626883 0.000000 0.000000 0.000000 - 11 Bq 0.251237 -1.112180 4.714323 0.000000 0.000000 0.000000 - 12 Bq 1.325983 -2.422199 5.346247 0.000000 0.000000 0.000000 - 13 Bq -0.009276 -0.007072 6.121954 0.000000 0.000000 0.000000 - 14 Bq -4.658172 0.759026 0.644619 0.000000 0.000000 0.000000 - 15 Bq -5.403888 1.140859 2.247326 0.000000 0.000000 0.000000 - 16 Bq -5.710320 1.594420 -0.566025 0.000000 0.000000 0.000000 - 17 Bq 0.695811 4.726893 0.841262 0.000000 0.000000 0.000000 - 18 Bq 0.597308 5.474879 2.484847 0.000000 0.000000 0.000000 - 19 Bq 0.018994 5.980867 -0.272302 0.000000 0.000000 0.000000 - 20 Bq -3.746458 -4.297524 -6.940764 -0.004255 -0.004894 -0.007917 - 21 Bq -4.124502 -6.083026 -7.430798 0.001494 0.002203 0.002703 - 22 Bq -5.305131 -3.492556 -6.238176 0.003089 0.002051 0.003665 - 23 Bq 7.773640 -3.703351 -1.383406 0.009862 -0.004792 -0.001891 - 24 Bq 7.531817 -5.562412 -1.145757 -0.003765 0.002822 0.000626 - 25 Bq 9.460842 -3.194269 -0.701313 -0.003993 0.001377 0.000340 - 26 Bq -6.221377 5.025321 4.903345 -0.006544 0.005196 0.005021 - 27 Bq -4.767369 4.672162 3.749134 0.004645 -0.004463 -0.003526 - 28 Bq -7.040719 6.653906 4.405898 0.002525 -0.002353 -0.001535 - 29 Bq 3.698585 4.377001 5.002049 0.007386 0.008720 0.009889 - 30 Bq 3.884855 6.254993 4.904520 -0.002446 -0.003942 -0.003054 - 31 Bq 5.160013 3.646470 5.951586 -0.003455 -0.002422 -0.003946 + 1 K 0.226000 0.418872 0.183359 -0.004825 0.000399 -0.000897 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.4875667712315108 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -1372,56 +3090,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.01763688 0.03001190 0.05310540 - 2 Bq 0.0000 -0.23343184 -2.42442319 -0.44466106 - 3 Bq 0.0000 -0.57980328 -3.08222680 0.15797510 - 4 Bq 0.0000 -0.36465588 -2.79690128 -1.31637737 - 5 Bq 0.0000 2.47402183 -0.33483841 -0.11898892 - 6 Bq 0.0000 3.11004893 -0.22391866 0.58742146 - 7 Bq 0.0000 2.98612613 -0.21963385 -0.91919271 - 8 Bq 0.0000 -0.10316211 0.39921568 -2.44301299 - 9 Bq 0.0000 0.41349366 1.04319261 -2.92696506 - 10 Bq 0.0000 -0.88147800 0.25579598 -2.98106890 - 11 Bq 0.0000 0.13297571 -0.58975814 2.49915772 - 12 Bq 0.0000 0.70316538 -1.28201856 2.83308641 - 13 Bq 0.0000 -0.00329648 -0.00412597 3.24368028 - 14 Bq 0.0000 -2.46942780 0.40201645 0.34151258 - 15 Bq 0.0000 -2.86281276 0.60589611 1.18976399 - 16 Bq 0.0000 -3.02506515 0.84596186 -0.29882218 - 17 Bq 0.0000 0.36619697 2.50259823 0.44315183 - 18 Bq 0.0000 0.31571810 2.89756007 1.31338522 - 19 Bq 0.0000 0.00881870 3.16756942 -0.14501743 - 20 Bq -0.8476 -1.98149644 -2.27408688 -3.67150922 - 21 Bq 0.4238 -2.18179389 -3.21649179 -3.93937931 - 22 Bq 0.4238 -2.81115618 -1.84496656 -3.31440848 - 23 Bq -0.8476 4.12181337 -1.96849549 -0.73377666 - 24 Bq 0.4238 3.99522944 -2.95502472 -0.63015778 - 25 Bq 0.4238 5.02234445 -1.70896293 -0.38494020 - 26 Bq -0.8476 -3.29212402 2.65877716 2.59348804 - 27 Bq 0.4238 -2.51812150 2.49947751 1.98067181 - 28 Bq 0.4238 -3.73145940 3.52570583 2.35807542 - 29 Bq -0.8476 1.95984203 2.31333834 2.64561887 - 30 Bq 0.4238 2.04336756 3.30835062 2.59108122 - 31 Bq 0.4238 2.72525660 1.94235134 3.17146057 + 1 K 19.0000 0.12656011 0.23444624 0.10004079 Atomic Mass ----------- @@ -1429,77 +3117,171 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.5102245609 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.6332486101 1.0775712487 1.9067385122 + 4.5441145941 8.4177439737 3.5919437558 + + + + Forming initial guess at 6.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4886870614637572 + + Starting SCF solution at 6.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4886870614637572 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4886870614637572 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4886870614637572 + + + Final RHF results + ------------------ + + Total SCF energy = -593.035072757604 + One-electron energy = -812.022996141163 + Two-electron energy = 219.476610445023 + Nuclear repulsion energy = -0.488687061464 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4886870614637572 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.12656011 0.23444624 0.10004079 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 4.5441145941 8.4177439737 3.5919437558 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.239164 0.443039 0.189050 -0.004843 0.000396 -0.000943 + + Bq nuclear interaction energy = -0.4886870614637572 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.13361697 0.24733781 0.10308828 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 4.7974897712 8.8806131180 3.7013633346 Forming initial guess at 6.7s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4898338771911361 Starting SCF solution at 6.7s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4898338771911361 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4898338771911361 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4898338771911361 Final RHF results ------------------ - Total SCF energy = -593.036202655785 - One-electron energy = -812.002674324030 - Two-electron energy = 219.476696229096 - Nuclear repulsion energy = -0.510224560851 + Total SCF energy = -593.035133434966 + One-electron energy = -812.021902405196 + Two-electron energy = 219.476602847421 + Nuclear repulsion energy = -0.489833877191 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4898338771911361 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.01763688 0.03001190 0.05310540 - 2 Bq 0.0000 -0.23343184 -2.42442319 -0.44466106 - 3 Bq 0.0000 -0.57980328 -3.08222680 0.15797510 - 4 Bq 0.0000 -0.36465588 -2.79690128 -1.31637737 - 5 Bq 0.0000 2.47402183 -0.33483841 -0.11898892 - 6 Bq 0.0000 3.11004893 -0.22391866 0.58742146 - 7 Bq 0.0000 2.98612613 -0.21963385 -0.91919271 - 8 Bq 0.0000 -0.10316211 0.39921568 -2.44301299 - 9 Bq 0.0000 0.41349366 1.04319261 -2.92696506 - 10 Bq 0.0000 -0.88147800 0.25579598 -2.98106890 - 11 Bq 0.0000 0.13297571 -0.58975814 2.49915772 - 12 Bq 0.0000 0.70316538 -1.28201856 2.83308641 - 13 Bq 0.0000 -0.00329648 -0.00412597 3.24368028 - 14 Bq 0.0000 -2.46942780 0.40201645 0.34151258 - 15 Bq 0.0000 -2.86281276 0.60589611 1.18976399 - 16 Bq 0.0000 -3.02506515 0.84596186 -0.29882218 - 17 Bq 0.0000 0.36619697 2.50259823 0.44315183 - 18 Bq 0.0000 0.31571810 2.89756007 1.31338522 - 19 Bq 0.0000 0.00881870 3.16756942 -0.14501743 - 20 Bq -0.8476 -1.98149644 -2.27408688 -3.67150922 - 21 Bq 0.4238 -2.18179389 -3.21649179 -3.93937931 - 22 Bq 0.4238 -2.81115618 -1.84496656 -3.31440848 - 23 Bq -0.8476 4.12181337 -1.96849549 -0.73377666 - 24 Bq 0.4238 3.99522944 -2.95502472 -0.63015778 - 25 Bq 0.4238 5.02234445 -1.70896293 -0.38494020 - 26 Bq -0.8476 -3.29212402 2.65877716 2.59348804 - 27 Bq 0.4238 -2.51812150 2.49947751 1.98067181 - 28 Bq 0.4238 -3.73145940 3.52570583 2.35807542 - 29 Bq -0.8476 1.95984203 2.31333834 2.64561887 - 30 Bq 0.4238 2.04336756 3.30835062 2.59108122 - 31 Bq 0.4238 2.72525660 1.94235134 3.17146057 + 1 K 19.0000 0.13361697 0.24733781 0.10308828 Atomic Mass ----------- @@ -1507,13 +3289,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.5102245609 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.6332486101 1.0775712487 1.9067385122 + 4.7974897712 8.8806131180 3.7013633346 @@ -1521,44 +3303,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.033329 0.056714 0.100355 -0.004528 0.000530 -0.000437 - 2 Bq -0.441122 -4.581496 -0.840288 0.000000 0.000000 0.000000 - 3 Bq -1.095669 -5.824564 0.298530 0.000000 0.000000 0.000000 - 4 Bq -0.689100 -5.285377 -2.487593 0.000000 0.000000 0.000000 - 5 Bq 4.675223 -0.632753 -0.224856 0.000000 0.000000 0.000000 - 6 Bq 5.877140 -0.423145 1.110066 0.000000 0.000000 0.000000 - 7 Bq 5.642960 -0.415048 -1.737022 0.000000 0.000000 0.000000 - 8 Bq -0.194948 0.754408 -4.616625 0.000000 0.000000 0.000000 - 9 Bq 0.781390 1.971348 -5.531162 0.000000 0.000000 0.000000 - 10 Bq -1.665752 0.483384 -5.633403 0.000000 0.000000 0.000000 - 11 Bq 0.251288 -1.114481 4.722723 0.000000 0.000000 0.000000 - 12 Bq 1.328790 -2.422664 5.353757 0.000000 0.000000 0.000000 - 13 Bq -0.006229 -0.007797 6.129667 0.000000 0.000000 0.000000 - 14 Bq -4.666542 0.759701 0.645365 0.000000 0.000000 0.000000 - 15 Bq -5.409932 1.144978 2.248328 0.000000 0.000000 0.000000 - 16 Bq -5.716544 1.598636 -0.564692 0.000000 0.000000 0.000000 - 17 Bq 0.692012 4.729225 0.837436 0.000000 0.000000 0.000000 - 18 Bq 0.596621 5.475595 2.481938 0.000000 0.000000 0.000000 - 19 Bq 0.016665 5.985838 -0.274043 0.000000 0.000000 0.000000 - 20 Bq -3.744485 -4.297401 -6.938146 -0.004256 -0.004898 -0.007919 - 21 Bq -4.122993 -6.078288 -7.444347 0.001491 0.002197 0.002703 - 22 Bq -5.312315 -3.486481 -6.263324 0.003073 0.002034 0.003654 - 23 Bq 7.789098 -3.719917 -1.386637 0.009809 -0.004779 -0.001882 - 24 Bq 7.549889 -5.584187 -1.190826 -0.003734 0.002804 0.000642 - 25 Bq 9.490855 -3.229472 -0.727431 -0.003956 0.001375 0.000347 - 26 Bq -6.221212 5.024360 4.900982 -0.006549 0.005198 0.005021 - 27 Bq -4.758560 4.723328 3.742927 0.004596 -0.004472 -0.003489 - 28 Bq -7.051436 6.662618 4.456116 0.002505 -0.002335 -0.001539 - 29 Bq 3.703564 4.371576 4.999495 0.007406 0.008720 0.009897 - 30 Bq 3.861405 6.251876 4.896434 -0.002446 -0.003964 -0.003068 - 31 Bq 5.149988 3.670512 5.993191 -0.003410 -0.002411 -0.003930 + 1 K 0.252499 0.467401 0.194809 -0.004862 0.000392 -0.000990 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.4898338771911361 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -1569,56 +3318,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.01790675 0.03063299 0.05350344 - 2 Bq 0.0000 -0.23384013 -2.43047248 -0.44585799 - 3 Bq 0.0000 -0.58219798 -3.08739641 0.15659281 - 4 Bq 0.0000 -0.36705245 -2.80206272 -1.31765164 - 5 Bq 0.0000 2.46994739 -0.32378099 -0.11525509 - 6 Bq 0.0000 3.10905951 -0.22416180 0.59005408 - 7 Bq 0.0000 2.98188113 -0.22050115 -0.91719407 - 8 Bq 0.0000 -0.10364126 0.40048516 -2.44792917 - 9 Bq 0.0000 0.41237801 1.04535687 -2.93136864 - 10 Bq 0.0000 -0.88252132 0.25796348 -2.98540701 - 11 Bq 0.0000 0.13300793 -0.59131764 2.50484234 - 12 Bq 0.0000 0.70507468 -1.28236500 2.83807254 - 13 Bq 0.0000 -0.00127752 -0.00455289 3.24883396 - 14 Bq 0.0000 -2.47508409 0.40246862 0.34201284 - 15 Bq 0.0000 -2.86680200 0.60863235 1.19048366 - 16 Bq 0.0000 -3.02919236 0.84878598 -0.29799797 - 17 Bq 0.0000 0.36363106 2.50432480 0.44057325 - 18 Bq 0.0000 0.31524738 2.89807692 1.31147365 - 19 Bq 0.0000 0.00721315 3.17100407 -0.14624361 - 20 Bq -0.8476 -1.98034132 -2.27391651 -3.66999362 - 21 Bq 0.4238 -2.18046622 -3.21381662 -3.94664832 - 22 Bq 0.4238 -2.81453877 -1.84198305 -3.32713984 - 23 Bq -0.8476 4.13112290 -1.97859164 -0.73551703 - 24 Bq 0.4238 4.00462304 -2.96763755 -0.65945153 - 25 Bq 0.4238 5.04095800 -1.73172651 -0.40196334 - 26 Bq -0.8476 -3.29197414 2.65826408 2.59170374 - 27 Bq 0.4238 -2.51197595 2.53464233 1.97825407 - 28 Bq 0.4238 -3.73914181 3.53007085 2.39171855 - 29 Bq -0.8476 1.96308091 2.30975639 2.64423479 - 30 Bq 0.4238 2.02930454 3.30574288 2.58402399 - 31 Bq 0.4238 2.71887399 1.95765037 3.19632044 + 1 K 19.0000 0.14075891 0.26031027 0.10616849 Atomic Mass ----------- @@ -1626,77 +3345,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.5253225386 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.6429381707 1.0998710400 1.9210300786 + 5.0539197774 9.3463865494 3.8119576054 - Forming initial guess at 7.0s + Forming initial guess at 6.9s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4910070522236308 - Starting SCF solution at 7.0s + Starting SCF solution at 6.9s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4910070522236308 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4910070522236308 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4910070522236308 Final RHF results ------------------ - Total SCF energy = -593.036997266705 - One-electron energy = -811.988371390914 - Two-electron energy = 219.476696662780 - Nuclear repulsion energy = -0.525322538571 + Total SCF energy = -593.035195513697 + One-electron energy = -812.020783408117 + Two-electron energy = 219.476594946644 + Nuclear repulsion energy = -0.491007052224 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4910070522236308 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.01790675 0.03063299 0.05350344 - 2 Bq 0.0000 -0.23384013 -2.43047248 -0.44585799 - 3 Bq 0.0000 -0.58219798 -3.08739641 0.15659281 - 4 Bq 0.0000 -0.36705245 -2.80206272 -1.31765164 - 5 Bq 0.0000 2.46994739 -0.32378099 -0.11525509 - 6 Bq 0.0000 3.10905951 -0.22416180 0.59005408 - 7 Bq 0.0000 2.98188113 -0.22050115 -0.91719407 - 8 Bq 0.0000 -0.10364126 0.40048516 -2.44792917 - 9 Bq 0.0000 0.41237801 1.04535687 -2.93136864 - 10 Bq 0.0000 -0.88252132 0.25796348 -2.98540701 - 11 Bq 0.0000 0.13300793 -0.59131764 2.50484234 - 12 Bq 0.0000 0.70507468 -1.28236500 2.83807254 - 13 Bq 0.0000 -0.00127752 -0.00455289 3.24883396 - 14 Bq 0.0000 -2.47508409 0.40246862 0.34201284 - 15 Bq 0.0000 -2.86680200 0.60863235 1.19048366 - 16 Bq 0.0000 -3.02919236 0.84878598 -0.29799797 - 17 Bq 0.0000 0.36363106 2.50432480 0.44057325 - 18 Bq 0.0000 0.31524738 2.89807692 1.31147365 - 19 Bq 0.0000 0.00721315 3.17100407 -0.14624361 - 20 Bq -0.8476 -1.98034132 -2.27391651 -3.66999362 - 21 Bq 0.4238 -2.18046622 -3.21381662 -3.94664832 - 22 Bq 0.4238 -2.81453877 -1.84198305 -3.32713984 - 23 Bq -0.8476 4.13112290 -1.97859164 -0.73551703 - 24 Bq 0.4238 4.00462304 -2.96763755 -0.65945153 - 25 Bq 0.4238 5.04095800 -1.73172651 -0.40196334 - 26 Bq -0.8476 -3.29197414 2.65826408 2.59170374 - 27 Bq 0.4238 -2.51197595 2.53464233 1.97825407 - 28 Bq 0.4238 -3.73914181 3.53007085 2.39171855 - 29 Bq -0.8476 1.96308091 2.30975639 2.64423479 - 30 Bq 0.4238 2.02930454 3.30574288 2.58402399 - 31 Bq 0.4238 2.71887399 1.95765037 3.19632044 + 1 K 19.0000 0.14075891 0.26031027 0.10616849 Atomic Mass ----------- @@ -1704,13 +3403,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.5253225386 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.6429381707 1.0998710400 1.9210300786 + 5.0539197774 9.3463865494 3.8119576054 @@ -1718,44 +3417,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.033839 0.057888 0.101107 -0.004501 0.000563 -0.000518 - 2 Bq -0.441894 -4.592927 -0.842549 0.000000 0.000000 0.000000 - 3 Bq -1.100195 -5.834333 0.295917 0.000000 0.000000 0.000000 - 4 Bq -0.693629 -5.295131 -2.490001 0.000000 0.000000 0.000000 - 5 Bq 4.667524 -0.611857 -0.217801 0.000000 0.000000 0.000000 - 6 Bq 5.875271 -0.423604 1.115041 0.000000 0.000000 0.000000 - 7 Bq 5.634938 -0.416687 -1.733245 0.000000 0.000000 0.000000 - 8 Bq -0.195854 0.756807 -4.625915 0.000000 0.000000 0.000000 - 9 Bq 0.779281 1.975438 -5.539484 0.000000 0.000000 0.000000 - 10 Bq -1.667723 0.487480 -5.641601 0.000000 0.000000 0.000000 - 11 Bq 0.251349 -1.117428 4.733466 0.000000 0.000000 0.000000 - 12 Bq 1.332398 -2.423318 5.363179 0.000000 0.000000 0.000000 - 13 Bq -0.002414 -0.008604 6.139406 0.000000 0.000000 0.000000 - 14 Bq -4.677231 0.760555 0.646311 0.000000 0.000000 0.000000 - 15 Bq -5.417470 1.150148 2.249688 0.000000 0.000000 0.000000 - 16 Bq -5.724344 1.603973 -0.563135 0.000000 0.000000 0.000000 - 17 Bq 0.687163 4.732488 0.832563 0.000000 0.000000 0.000000 - 18 Bq 0.595731 5.476571 2.478326 0.000000 0.000000 0.000000 - 19 Bq 0.013631 5.992329 -0.276360 0.000000 0.000000 0.000000 - 20 Bq -3.742302 -4.297079 -6.935282 -0.004256 -0.004902 -0.007922 - 21 Bq -4.120484 -6.073233 -7.458084 0.001487 0.002191 0.002702 - 22 Bq -5.318707 -3.480843 -6.287383 0.003056 0.002018 0.003645 - 23 Bq 7.806690 -3.738996 -1.389926 0.009748 -0.004764 -0.001871 - 24 Bq 7.567640 -5.608022 -1.246183 -0.003700 0.002784 0.000662 - 25 Bq 9.526029 -3.272489 -0.759601 -0.003912 0.001373 0.000355 - 26 Bq -6.220929 5.023391 4.897610 -0.006556 0.005201 0.005022 - 27 Bq -4.746946 4.789779 3.738358 0.004531 -0.004480 -0.003442 - 28 Bq -7.065953 6.670867 4.519693 0.002482 -0.002311 -0.001543 - 29 Bq 3.709685 4.364807 4.996879 0.007429 0.008718 0.009906 - 30 Bq 3.834830 6.246948 4.883097 -0.002449 -0.003993 -0.003084 - 31 Bq 5.137927 3.699423 6.040170 -0.003359 -0.002399 -0.003912 + 1 K 0.265996 0.491915 0.200629 -0.004881 0.000388 -0.001038 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.4910070522236308 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -1766,56 +3432,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.01798404 0.03128979 0.05403279 - 2 Bq 0.0000 -0.23434059 -2.43796812 -0.44734140 - 3 Bq 0.0000 -0.58519468 -3.09380436 0.15484589 - 4 Bq 0.0000 -0.37005961 -2.80847186 -1.31921084 - 5 Bq 0.0000 2.46691832 -0.31164866 -0.11118734 - 6 Bq 0.0000 3.10927384 -0.22417124 0.59278450 - 7 Bq 0.0000 2.97844607 -0.22114067 -0.91492652 - 8 Bq 0.0000 -0.10425636 0.40209670 -2.45402568 - 9 Bq 0.0000 0.41094918 1.04805976 -2.93687574 - 10 Bq 0.0000 -0.88380652 0.26070201 -2.99082926 - 11 Bq 0.0000 0.13303971 -0.59326868 2.51193222 - 12 Bq 0.0000 0.70747262 -1.28276034 2.84431360 - 13 Bq 0.0000 0.00128618 -0.00509917 3.25526703 - 14 Bq 0.0000 -2.48213392 0.40301731 0.34262804 - 15 Bq 0.0000 -2.87176552 0.61207548 1.19135128 - 16 Bq 0.0000 -3.03432595 0.85233362 -0.29694043 - 17 Bq 0.0000 0.36043885 2.50669560 0.43736344 - 18 Bq 0.0000 0.31456949 2.89893768 1.30908101 - 19 Bq 0.0000 0.00513553 3.17552231 -0.14768304 - 20 Bq -0.8476 -1.97909948 -2.27359681 -3.66843171 - 21 Bq 0.4238 -2.17867298 -3.21119680 -3.95317227 - 22 Bq 0.4238 -2.81707112 -1.83959510 -3.33760466 - 23 Bq -0.8476 4.14145803 -1.98990072 -0.73724084 - 24 Bq 0.4238 4.01210668 -2.98055182 -0.69389406 - 25 Bq 0.4238 5.06187841 -1.75923731 -0.42161288 - 26 Bq -0.8476 -3.29170277 2.65784171 2.58919889 - 27 Bq 0.4238 -2.50407424 2.57924774 1.97808158 - 28 Bq 0.4238 -3.74960535 3.53298547 2.43283810 - 29 Bq -0.8476 1.96689215 2.30541900 2.64296729 - 30 Bq 0.4238 2.01459312 3.30184419 2.57324074 - 31 Bq 0.4238 2.71194126 1.97522575 3.22251414 + 1 K 19.0000 0.14798061 0.27334047 0.10927789 Atomic Mass ----------- @@ -1823,77 +3459,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.5418328446 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.6457131243 1.1234533462 1.9400361852 + 5.3132133048 9.8142331390 3.9236002004 - Forming initial guess at 7.3s + Forming initial guess at 7.2s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4922063717023781 Starting SCF solution at 7.3s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4922063717023781 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4922063717023781 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4922063717023781 Final RHF results ------------------ - Total SCF energy = -593.037866118787 - One-electron energy = -811.972732274176 - Two-electron energy = 219.476698999980 - Nuclear repulsion energy = -0.541832844591 + Total SCF energy = -593.035258982618 + One-electron energy = -812.019639277288 + Two-electron energy = 219.476586666372 + Nuclear repulsion energy = -0.492206371702 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4922063717023781 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.01798404 0.03128979 0.05403279 - 2 Bq 0.0000 -0.23434059 -2.43796812 -0.44734140 - 3 Bq 0.0000 -0.58519468 -3.09380436 0.15484589 - 4 Bq 0.0000 -0.37005961 -2.80847186 -1.31921084 - 5 Bq 0.0000 2.46691832 -0.31164866 -0.11118734 - 6 Bq 0.0000 3.10927384 -0.22417124 0.59278450 - 7 Bq 0.0000 2.97844607 -0.22114067 -0.91492652 - 8 Bq 0.0000 -0.10425636 0.40209670 -2.45402568 - 9 Bq 0.0000 0.41094918 1.04805976 -2.93687574 - 10 Bq 0.0000 -0.88380652 0.26070201 -2.99082926 - 11 Bq 0.0000 0.13303971 -0.59326868 2.51193222 - 12 Bq 0.0000 0.70747262 -1.28276034 2.84431360 - 13 Bq 0.0000 0.00128618 -0.00509917 3.25526703 - 14 Bq 0.0000 -2.48213392 0.40301731 0.34262804 - 15 Bq 0.0000 -2.87176552 0.61207548 1.19135128 - 16 Bq 0.0000 -3.03432595 0.85233362 -0.29694043 - 17 Bq 0.0000 0.36043885 2.50669560 0.43736344 - 18 Bq 0.0000 0.31456949 2.89893768 1.30908101 - 19 Bq 0.0000 0.00513553 3.17552231 -0.14768304 - 20 Bq -0.8476 -1.97909948 -2.27359681 -3.66843171 - 21 Bq 0.4238 -2.17867298 -3.21119680 -3.95317227 - 22 Bq 0.4238 -2.81707112 -1.83959510 -3.33760466 - 23 Bq -0.8476 4.14145803 -1.98990072 -0.73724084 - 24 Bq 0.4238 4.01210668 -2.98055182 -0.69389406 - 25 Bq 0.4238 5.06187841 -1.75923731 -0.42161288 - 26 Bq -0.8476 -3.29170277 2.65784171 2.58919889 - 27 Bq 0.4238 -2.50407424 2.57924774 1.97808158 - 28 Bq 0.4238 -3.74960535 3.53298547 2.43283810 - 29 Bq -0.8476 1.96689215 2.30541900 2.64296729 - 30 Bq 0.4238 2.01459312 3.30184419 2.57324074 - 31 Bq 0.4238 2.71194126 1.97522575 3.22251414 + 1 K 19.0000 0.14798061 0.27334047 0.10927789 Atomic Mass ----------- @@ -1901,13 +3517,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.5418328446 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.6457131243 1.1234533462 1.9400361852 + 5.3132133048 9.8142331390 3.9236002004 @@ -1915,44 +3531,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.033985 0.059129 0.102107 -0.004452 0.000588 -0.000618 - 2 Bq -0.442839 -4.607092 -0.845353 0.000000 0.000000 0.000000 - 3 Bq -1.105858 -5.846442 0.292616 0.000000 0.000000 0.000000 - 4 Bq -0.699311 -5.307242 -2.492947 0.000000 0.000000 0.000000 - 5 Bq 4.661800 -0.588931 -0.210114 0.000000 0.000000 0.000000 - 6 Bq 5.875676 -0.423622 1.120200 0.000000 0.000000 0.000000 - 7 Bq 5.628447 -0.417895 -1.728960 0.000000 0.000000 0.000000 - 8 Bq -0.197016 0.759853 -4.637436 0.000000 0.000000 0.000000 - 9 Bq 0.776581 1.980546 -5.549890 0.000000 0.000000 0.000000 - 10 Bq -1.670152 0.492655 -5.651848 0.000000 0.000000 0.000000 - 11 Bq 0.251409 -1.121115 4.746864 0.000000 0.000000 0.000000 - 12 Bq 1.336929 -2.424066 5.374973 0.000000 0.000000 0.000000 - 13 Bq 0.002431 -0.009636 6.151563 0.000000 0.000000 0.000000 - 14 Bq -4.690553 0.761592 0.647473 0.000000 0.000000 0.000000 - 15 Bq -5.426850 1.156655 2.251327 0.000000 0.000000 0.000000 - 16 Bq -5.734045 1.610677 -0.561136 0.000000 0.000000 0.000000 - 17 Bq 0.681131 4.736968 0.826497 0.000000 0.000000 0.000000 - 18 Bq 0.594450 5.478198 2.473804 0.000000 0.000000 0.000000 - 19 Bq 0.009705 6.000867 -0.279080 0.000000 0.000000 0.000000 - 20 Bq -3.739956 -4.296475 -6.932331 -0.004257 -0.004906 -0.007925 - 21 Bq -4.117095 -6.068282 -7.470412 0.001483 0.002186 0.002702 - 22 Bq -5.323493 -3.476331 -6.307158 0.003043 0.002005 0.003637 - 23 Bq 7.826221 -3.760367 -1.393183 0.009680 -0.004747 -0.001859 - 24 Bq 7.581782 -5.632426 -1.311270 -0.003665 0.002765 0.000687 - 25 Bq 9.565563 -3.324476 -0.796733 -0.003861 0.001371 0.000365 - 26 Bq -6.220416 5.022593 4.892876 -0.006565 0.005206 0.005023 - 27 Bq -4.732014 4.874071 3.738032 0.004443 -0.004485 -0.003385 - 28 Bq -7.085727 6.676374 4.597397 0.002456 -0.002281 -0.001549 - 29 Bq 3.716887 4.356610 4.994484 0.007456 0.008714 0.009916 - 30 Bq 3.807029 6.239581 4.862720 -0.002456 -0.004029 -0.003102 - 31 Bq 5.124826 3.732635 6.089669 -0.003306 -0.002388 -0.003891 + 1 K 0.279643 0.516539 0.206505 -0.004900 0.000384 -0.001087 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.4922063717023781 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -1963,56 +3546,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.01776584 0.03195010 0.05474804 - 2 Bq 0.0000 -0.23494228 -2.44705312 -0.44914082 - 3 Bq 0.0000 -0.58883628 -3.10148958 0.15279057 - 4 Bq 0.0000 -0.37370092 -2.81614228 -1.32113177 - 5 Bq 0.0000 2.46561963 -0.29867184 -0.10687927 - 6 Bq 0.0000 3.11122316 -0.22391593 0.59558555 - 7 Bq 0.0000 2.97637092 -0.22149508 -0.91250069 - 8 Bq 0.0000 -0.10503578 0.40411244 -2.46141414 - 9 Bq 0.0000 0.40925373 1.05136262 -2.94351665 - 10 Bq 0.0000 -0.88540227 0.26400034 -2.99736725 - 11 Bq 0.0000 0.13307203 -0.59565783 2.52059031 - 12 Bq 0.0000 0.71042547 -1.28325439 2.85183557 - 13 Bq 0.0000 0.00439969 -0.00569955 3.26304682 - 14 Bq 0.0000 -2.49074401 0.40367188 0.34336793 - 15 Bq 0.0000 -2.87770778 0.61624874 1.19243771 - 16 Bq 0.0000 -3.04049320 0.85665692 -0.29571687 - 17 Bq 0.0000 0.35655391 2.50991640 0.43346329 - 18 Bq 0.0000 0.31367268 2.90017908 1.30622090 - 19 Bq 0.0000 0.00251369 3.18128747 -0.14943070 - 20 Bq -0.8476 -1.97778706 -2.27309677 -3.66689551 - 21 Bq 0.4238 -2.17671011 -3.20886083 -3.95805848 - 22 Bq 0.4238 -2.81840985 -1.83793237 -3.34442708 - 23 Bq -0.8476 4.15265015 -2.00235432 -0.73890916 - 24 Bq 0.4238 4.01639806 -2.99300715 -0.73236870 - 25 Bq 0.4238 5.08444221 -1.79152660 -0.44341700 - 26 Bq -0.8476 -3.29119914 2.65764789 2.58575864 - 27 Bq 0.4238 -2.49425482 2.63443800 1.98215181 - 28 Bq 0.4238 -3.76395695 3.53260056 2.48107806 - 29 Bq -0.8476 1.97116446 2.30032522 2.64196507 - 30 Bq 0.4238 2.00075286 3.29635893 2.55804969 - 31 Bq 0.4238 2.70544636 1.99435342 3.24794506 + 1 K 19.0000 0.15527706 0.28640406 0.11241289 Atomic Mass ----------- @@ -2020,77 +3573,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.5592973583 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.6378789040 1.1471616788 1.9657170243 + 5.5751907081 10.2832788827 4.0361617011 - Forming initial guess at 7.6s + Forming initial guess at 7.5s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4934316967148623 - Starting SCF solution at 7.6s + Starting SCF solution at 7.5s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4934316967148623 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4934316967148623 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4934316967148623 Final RHF results ------------------ - Total SCF energy = -593.038785054734 - One-electron energy = -811.956192070115 - Two-electron energy = 219.476704373712 - Nuclear repulsion energy = -0.559297358332 + Total SCF energy = -593.035323834548 + One-electron energy = -812.018470171517 + Two-electron energy = 219.476578033683 + Nuclear repulsion energy = -0.493431696715 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4934316967148623 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.01776584 0.03195010 0.05474804 - 2 Bq 0.0000 -0.23494228 -2.44705312 -0.44914082 - 3 Bq 0.0000 -0.58883628 -3.10148958 0.15279057 - 4 Bq 0.0000 -0.37370092 -2.81614228 -1.32113177 - 5 Bq 0.0000 2.46561963 -0.29867184 -0.10687927 - 6 Bq 0.0000 3.11122316 -0.22391593 0.59558555 - 7 Bq 0.0000 2.97637092 -0.22149508 -0.91250069 - 8 Bq 0.0000 -0.10503578 0.40411244 -2.46141414 - 9 Bq 0.0000 0.40925373 1.05136262 -2.94351665 - 10 Bq 0.0000 -0.88540227 0.26400034 -2.99736725 - 11 Bq 0.0000 0.13307203 -0.59565783 2.52059031 - 12 Bq 0.0000 0.71042547 -1.28325439 2.85183557 - 13 Bq 0.0000 0.00439969 -0.00569955 3.26304682 - 14 Bq 0.0000 -2.49074401 0.40367188 0.34336793 - 15 Bq 0.0000 -2.87770778 0.61624874 1.19243771 - 16 Bq 0.0000 -3.04049320 0.85665692 -0.29571687 - 17 Bq 0.0000 0.35655391 2.50991640 0.43346329 - 18 Bq 0.0000 0.31367268 2.90017908 1.30622090 - 19 Bq 0.0000 0.00251369 3.18128747 -0.14943070 - 20 Bq -0.8476 -1.97778706 -2.27309677 -3.66689551 - 21 Bq 0.4238 -2.17671011 -3.20886083 -3.95805848 - 22 Bq 0.4238 -2.81840985 -1.83793237 -3.34442708 - 23 Bq -0.8476 4.15265015 -2.00235432 -0.73890916 - 24 Bq 0.4238 4.01639806 -2.99300715 -0.73236870 - 25 Bq 0.4238 5.08444221 -1.79152660 -0.44341700 - 26 Bq -0.8476 -3.29119914 2.65764789 2.58575864 - 27 Bq 0.4238 -2.49425482 2.63443800 1.98215181 - 28 Bq 0.4238 -3.76395695 3.53260056 2.48107806 - 29 Bq -0.8476 1.97116446 2.30032522 2.64196507 - 30 Bq 0.4238 2.00075286 3.29635893 2.55804969 - 31 Bq 0.4238 2.70544636 1.99435342 3.24794506 + 1 K 19.0000 0.15527706 0.28640406 0.11241289 Atomic Mass ----------- @@ -2098,13 +3631,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.5592973583 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.6378789040 1.1471616788 1.9657170243 + 5.5751907081 10.2832788827 4.0361617011 @@ -2112,44 +3645,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.033573 0.060377 0.103459 -0.004372 0.000596 -0.000738 - 2 Bq -0.443977 -4.624260 -0.848753 0.000000 0.000000 0.000000 - 3 Bq -1.112739 -5.860965 0.288732 0.000000 0.000000 0.000000 - 4 Bq -0.706192 -5.321737 -2.496577 0.000000 0.000000 0.000000 - 5 Bq 4.659345 -0.564408 -0.201973 0.000000 0.000000 0.000000 - 6 Bq 5.879359 -0.423140 1.125493 0.000000 0.000000 0.000000 - 7 Bq 5.624525 -0.418565 -1.724376 0.000000 0.000000 0.000000 - 8 Bq -0.198489 0.763662 -4.651398 0.000000 0.000000 0.000000 - 9 Bq 0.773377 1.986787 -5.562440 0.000000 0.000000 0.000000 - 10 Bq -1.673168 0.498888 -5.664203 0.000000 0.000000 0.000000 - 11 Bq 0.251470 -1.125630 4.763225 0.000000 0.000000 0.000000 - 12 Bq 1.342509 -2.424999 5.389188 0.000000 0.000000 0.000000 - 13 Bq 0.008314 -0.010771 6.166264 0.000000 0.000000 0.000000 - 14 Bq -4.706824 0.762829 0.648871 0.000000 0.000000 0.000000 - 15 Bq -5.438079 1.164541 2.253381 0.000000 0.000000 0.000000 - 16 Bq -5.745699 1.618847 -0.558824 0.000000 0.000000 0.000000 - 17 Bq 0.673789 4.743054 0.819127 0.000000 0.000000 0.000000 - 18 Bq 0.592755 5.480544 2.468400 0.000000 0.000000 0.000000 - 19 Bq 0.004750 6.011762 -0.282383 0.000000 0.000000 0.000000 - 20 Bq -3.737476 -4.295530 -6.929428 -0.004256 -0.004910 -0.007929 - 21 Bq -4.113386 -6.063868 -7.479646 0.001480 0.002183 0.002703 - 22 Bq -5.326022 -3.473189 -6.320051 0.003033 0.001997 0.003632 - 23 Bq 7.847371 -3.783901 -1.396336 0.009606 -0.004729 -0.001846 - 24 Bq 7.589892 -5.655963 -1.383976 -0.003632 0.002749 0.000716 - 25 Bq 9.608203 -3.385494 -0.837937 -0.003805 0.001370 0.000375 - 26 Bq -6.219465 5.022226 4.886375 -0.006576 0.005214 0.005024 - 27 Bq -4.713458 4.978366 3.745724 0.004330 -0.004482 -0.003317 - 28 Bq -7.112847 6.675647 4.688558 0.002428 -0.002246 -0.001556 - 29 Bq 3.724961 4.346984 4.992590 0.007486 0.008706 0.009926 - 30 Bq 3.780875 6.229215 4.834013 -0.002470 -0.004072 -0.003121 - 31 Bq 5.112552 3.768781 6.137726 -0.003253 -0.002377 -0.003867 + 1 K 0.293431 0.541225 0.212430 -0.004919 0.000379 -0.001136 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.4934316967148623 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -2160,56 +3660,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.01712708 0.03249937 0.05570734 - 2 Bq 0.0000 -0.23564245 -2.45786950 -0.45128461 - 3 Bq 0.0000 -0.59324180 -3.11065520 0.15024940 - 4 Bq 0.0000 -0.37812882 -2.82532197 -1.32336564 - 5 Bq 0.0000 2.46666785 -0.28495865 -0.10238290 - 6 Bq 0.0000 3.11562295 -0.22337861 0.59826985 - 7 Bq 0.0000 2.97638143 -0.22152871 -0.90985903 - 8 Bq 0.0000 -0.10600927 0.40660051 -2.47018873 - 9 Bq 0.0000 0.40712649 1.05533250 -2.95152848 - 10 Bq 0.0000 -0.88726948 0.26804576 -3.00524392 - 11 Bq 0.0000 0.13309531 -0.59853845 2.53098348 - 12 Bq 0.0000 0.71400913 -1.28375653 2.86093038 - 13 Bq 0.0000 0.00825117 -0.00646134 3.27240620 - 14 Bq 0.0000 -2.50109392 0.40442487 0.34423730 - 15 Bq 0.0000 -2.88484503 0.62135043 1.19366530 - 16 Bq 0.0000 -3.04789423 0.86192405 -0.29416142 - 17 Bq 0.0000 0.35190671 2.51421596 0.42879426 - 18 Bq 0.0000 0.31240672 2.90212829 1.30275809 - 19 Bq 0.0000 -0.00078337 3.18869913 -0.15131881 - 20 Bq -0.8476 -1.97640414 -2.27240789 -3.66539642 - 21 Bq 0.4238 -2.17511727 -3.20694458 -3.96061676 - 22 Bq 0.4238 -2.81834497 -1.83661900 -3.34723855 - 23 Bq -0.8476 4.16470645 -2.01602101 -0.74080696 - 24 Bq 0.4238 4.01578720 -3.00439618 -0.77143602 - 25 Bq 0.4238 5.10741818 -1.82880720 -0.46468003 - 26 Bq -0.8476 -3.29026525 2.65784965 2.58113582 - 27 Bq 0.4238 -2.48259591 2.70137758 1.99310877 - 28 Bq 0.4238 -3.78379759 3.52637129 2.53535083 - 29 Bq -0.8476 1.97574792 2.29448877 2.64131579 - 30 Bq 0.4238 1.98946503 3.28907910 2.53834770 - 31 Bq 0.4238 2.70065585 2.01392372 3.27043599 + 1 K 19.0000 0.16264359 0.29947538 0.11556978 Atomic Mass ----------- @@ -2217,77 +3687,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.5772803724 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.6149441815 1.1668832939 2.0001607056 + 5.8396845880 10.7526015896 4.1495090219 - Forming initial guess at 8.0s + Forming initial guess at 7.7s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4946829175714106 - Starting SCF solution at 8.0s + Starting SCF solution at 7.7s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4946829175714106 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4946829175714106 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4946829175714106 Final RHF results ------------------ - Total SCF energy = -593.039731087496 - One-electron energy = -811.939162288905 - Two-electron energy = 219.476711573841 - Nuclear repulsion energy = -0.577280372432 + Total SCF energy = -593.035390063733 + One-electron energy = -812.017276178076 + Two-electron energy = 219.476569031915 + Nuclear repulsion energy = -0.494682917571 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4946829175714106 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.01712708 0.03249937 0.05570734 - 2 Bq 0.0000 -0.23564245 -2.45786950 -0.45128461 - 3 Bq 0.0000 -0.59324180 -3.11065520 0.15024940 - 4 Bq 0.0000 -0.37812882 -2.82532197 -1.32336564 - 5 Bq 0.0000 2.46666785 -0.28495865 -0.10238290 - 6 Bq 0.0000 3.11562295 -0.22337861 0.59826985 - 7 Bq 0.0000 2.97638143 -0.22152871 -0.90985903 - 8 Bq 0.0000 -0.10600927 0.40660051 -2.47018873 - 9 Bq 0.0000 0.40712649 1.05533250 -2.95152848 - 10 Bq 0.0000 -0.88726948 0.26804576 -3.00524392 - 11 Bq 0.0000 0.13309531 -0.59853845 2.53098348 - 12 Bq 0.0000 0.71400913 -1.28375653 2.86093038 - 13 Bq 0.0000 0.00825117 -0.00646134 3.27240620 - 14 Bq 0.0000 -2.50109392 0.40442487 0.34423730 - 15 Bq 0.0000 -2.88484503 0.62135043 1.19366530 - 16 Bq 0.0000 -3.04789423 0.86192405 -0.29416142 - 17 Bq 0.0000 0.35190671 2.51421596 0.42879426 - 18 Bq 0.0000 0.31240672 2.90212829 1.30275809 - 19 Bq 0.0000 -0.00078337 3.18869913 -0.15131881 - 20 Bq -0.8476 -1.97640414 -2.27240789 -3.66539642 - 21 Bq 0.4238 -2.17511727 -3.20694458 -3.96061676 - 22 Bq 0.4238 -2.81834497 -1.83661900 -3.34723855 - 23 Bq -0.8476 4.16470645 -2.01602101 -0.74080696 - 24 Bq 0.4238 4.01578720 -3.00439618 -0.77143602 - 25 Bq 0.4238 5.10741818 -1.82880720 -0.46468003 - 26 Bq -0.8476 -3.29026525 2.65784965 2.58113582 - 27 Bq 0.4238 -2.48259591 2.70137758 1.99310877 - 28 Bq 0.4238 -3.78379759 3.52637129 2.53535083 - 29 Bq -0.8476 1.97574792 2.29448877 2.64131579 - 30 Bq 0.4238 1.98946503 3.28907910 2.53834770 - 31 Bq 0.4238 2.70065585 2.01392372 3.27043599 + 1 K 19.0000 0.16264359 0.29947538 0.11556978 Atomic Mass ----------- @@ -2295,13 +3745,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.5772803724 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.6149441815 1.1668832939 2.0001607056 + 5.8396845880 10.7526015896 4.1495090219 @@ -2309,44 +3759,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.032365 0.061415 0.105272 -0.004248 0.000575 -0.000876 - 2 Bq -0.445300 -4.644700 -0.852804 0.000000 0.000000 0.000000 - 3 Bq -1.121064 -5.878286 0.283930 0.000000 0.000000 0.000000 - 4 Bq -0.714560 -5.339084 -2.500798 0.000000 0.000000 0.000000 - 5 Bq 4.661326 -0.538494 -0.193476 0.000000 0.000000 0.000000 - 6 Bq 5.887674 -0.422124 1.130566 0.000000 0.000000 0.000000 - 7 Bq 5.624545 -0.418629 -1.719384 0.000000 0.000000 0.000000 - 8 Bq -0.200328 0.768364 -4.667980 0.000000 0.000000 0.000000 - 9 Bq 0.769358 1.994289 -5.577580 0.000000 0.000000 0.000000 - 10 Bq -1.676696 0.506533 -5.679088 0.000000 0.000000 0.000000 - 11 Bq 0.251514 -1.131074 4.782865 0.000000 0.000000 0.000000 - 12 Bq 1.349282 -2.425948 5.406374 0.000000 0.000000 0.000000 - 13 Bq 0.015592 -0.012210 6.183951 0.000000 0.000000 0.000000 - 14 Bq -4.726382 0.764252 0.650514 0.000000 0.000000 0.000000 - 15 Bq -5.451567 1.174182 2.255700 0.000000 0.000000 0.000000 - 16 Bq -5.759685 1.628800 -0.555884 0.000000 0.000000 0.000000 - 17 Bq 0.665007 4.751179 0.810304 0.000000 0.000000 0.000000 - 18 Bq 0.590363 5.484227 2.461856 0.000000 0.000000 0.000000 - 19 Bq -0.001480 6.025768 -0.285951 0.000000 0.000000 0.000000 - 20 Bq -3.734862 -4.294228 -6.926595 -0.004255 -0.004914 -0.007935 - 21 Bq -4.110376 -6.060247 -7.484480 0.001477 0.002181 0.002704 - 22 Bq -5.325900 -3.470707 -6.325364 0.003028 0.001994 0.003632 - 23 Bq 7.870154 -3.809727 -1.399922 0.009526 -0.004707 -0.001831 - 24 Bq 7.588737 -5.677486 -1.457803 -0.003603 0.002738 0.000746 - 25 Bq 9.651621 -3.455944 -0.878118 -0.003745 0.001370 0.000383 - 26 Bq -6.217700 5.022608 4.877639 -0.006589 0.005227 0.005026 - 27 Bq -4.691426 5.104863 3.766429 0.004186 -0.004466 -0.003240 - 28 Bq -7.150341 6.663875 4.791118 0.002400 -0.002205 -0.001565 - 29 Bq 3.733622 4.335955 4.991363 0.007519 0.008696 0.009935 - 30 Bq 3.759544 6.215458 4.796782 -0.002492 -0.004120 -0.003140 - 31 Bq 5.103500 3.805764 6.180228 -0.003204 -0.002368 -0.003841 + 1 K 0.307352 0.565926 0.218395 -0.004938 0.000374 -0.001187 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.4946829175714106 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -2357,56 +3774,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.01594528 0.03288700 0.05697965 - 2 Bq 0.0000 -0.23645939 -2.47058335 -0.45381032 - 3 Bq 0.0000 -0.59837078 -3.12110735 0.14759517 - 4 Bq 0.0000 -0.38321249 -2.83569810 -1.32616560 - 5 Bq 0.0000 2.47067739 -0.27057485 -0.09774472 - 6 Bq 0.0000 3.12271751 -0.22265192 0.60110871 - 7 Bq 0.0000 2.97864503 -0.22131511 -0.90730716 - 8 Bq 0.0000 -0.10722577 0.40966579 -2.48044939 - 9 Bq 0.0000 0.40490284 1.06003133 -2.96065622 - 10 Bq 0.0000 -0.88962037 0.27256149 -3.01421910 - 11 Bq 0.0000 0.13312448 -0.60196251 2.54331075 - 12 Bq 0.0000 0.71830566 -1.28449627 2.87127504 - 13 Bq 0.0000 0.01262681 -0.00707311 3.28319988 - 14 Bq 0.0000 -2.51339822 0.40530125 0.34524712 - 15 Bq 0.0000 -2.89289233 0.62719776 1.19530354 - 16 Bq 0.0000 -3.05632826 0.86806944 -0.29265693 - 17 Bq 0.0000 0.34641154 2.51990958 0.42330425 - 18 Bq 0.0000 0.31090853 2.90452772 1.29889401 - 19 Bq 0.0000 -0.00479853 3.19775680 -0.15377777 - 20 Bq -0.8476 -1.97495436 -2.27155875 -3.66387199 - 21 Bq 0.4238 -2.17464663 -3.20546165 -3.96043393 - 22 Bq 0.4238 -2.81680030 -1.83466717 -3.34697810 - 23 Bq -0.8476 4.17753872 -2.03096194 -0.74314939 - 24 Bq 0.4238 4.00967960 -3.01463448 -0.80804998 - 25 Bq 0.4238 5.12983440 -1.87119711 -0.48313293 - 26 Bq -0.8476 -3.28858053 2.65861516 2.57508917 - 27 Bq 0.4238 -2.46975341 2.78081574 2.01420647 - 28 Bq 0.4238 -3.81103623 3.51108571 2.59337228 - 29 Bq -0.8476 1.98045424 2.28797163 2.64100433 - 30 Bq 0.4238 1.98228858 3.28000163 2.51501416 - 31 Bq 0.4238 2.69873735 2.03225540 3.28805840 + 1 K 19.0000 0.17007591 0.31252723 0.11874472 Atomic Mass ----------- @@ -2414,77 +3801,285 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.5959333687 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.5725118226 1.1808009692 2.0458426493 + 6.1065405873 11.2212257185 4.2635048616 + + + + Forming initial guess at 7.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4959598519070201 + + Starting SCF solution at 7.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4959598519070201 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4959598519070201 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4959598519070201 + + + Final RHF results + ------------------ + + Total SCF energy = -593.035457660517 + One-electron energy = -812.016057475444 + Two-electron energy = 219.476559666833 + Nuclear repulsion energy = -0.495959851907 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4959598519070201 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.17007591 0.31252723 0.11874472 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 6.1065405873 11.2212257185 4.2635048616 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.321397 0.590591 0.224395 -0.004957 0.000369 -0.001238 + + Bq nuclear interaction energy = -0.4959598519070201 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.17757012 0.32553083 0.12193378 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 6.3756184325 11.6881174471 4.3780072497 + + + + Forming initial guess at 8.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4972625161580730 + + Starting SCF solution at 8.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4972625161580730 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4972625161580730 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4972625161580730 + + + Final RHF results + ------------------ + + Total SCF energy = -593.035526625626 + One-electron energy = -812.014814046967 + Two-electron energy = 219.476549937500 + Nuclear repulsion energy = -0.497262516158 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4972625161580730 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.17757012 0.32553083 0.12193378 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 6.3756184325 11.6881174471 4.3780072497 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.335559 0.615164 0.230421 -0.004976 0.000363 -0.001290 + + Bq nuclear interaction energy = -0.4972625161580730 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.18512272 0.33845564 0.12513285 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 6.6467931555 12.1521800425 4.4928691576 Forming initial guess at 8.3s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4985907476494997 Starting SCF solution at 8.3s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4985907476494997 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4985907476494997 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4985907476494997 Final RHF results ------------------ - Total SCF energy = -593.040712171794 - One-electron energy = -811.921503048109 - Two-electron energy = 219.476724244971 - Nuclear repulsion energy = -0.595933368656 + Total SCF energy = -593.035596950208 + One-electron energy = -812.013546052497 + Two-electron energy = 219.476539849939 + Nuclear repulsion energy = -0.498590747649 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4985907476494997 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.01594528 0.03288700 0.05697965 - 2 Bq 0.0000 -0.23645939 -2.47058335 -0.45381032 - 3 Bq 0.0000 -0.59837078 -3.12110735 0.14759517 - 4 Bq 0.0000 -0.38321249 -2.83569810 -1.32616560 - 5 Bq 0.0000 2.47067739 -0.27057485 -0.09774472 - 6 Bq 0.0000 3.12271751 -0.22265192 0.60110871 - 7 Bq 0.0000 2.97864503 -0.22131511 -0.90730716 - 8 Bq 0.0000 -0.10722577 0.40966579 -2.48044939 - 9 Bq 0.0000 0.40490284 1.06003133 -2.96065622 - 10 Bq 0.0000 -0.88962037 0.27256149 -3.01421910 - 11 Bq 0.0000 0.13312448 -0.60196251 2.54331075 - 12 Bq 0.0000 0.71830566 -1.28449627 2.87127504 - 13 Bq 0.0000 0.01262681 -0.00707311 3.28319988 - 14 Bq 0.0000 -2.51339822 0.40530125 0.34524712 - 15 Bq 0.0000 -2.89289233 0.62719776 1.19530354 - 16 Bq 0.0000 -3.05632826 0.86806944 -0.29265693 - 17 Bq 0.0000 0.34641154 2.51990958 0.42330425 - 18 Bq 0.0000 0.31090853 2.90452772 1.29889401 - 19 Bq 0.0000 -0.00479853 3.19775680 -0.15377777 - 20 Bq -0.8476 -1.97495436 -2.27155875 -3.66387199 - 21 Bq 0.4238 -2.17464663 -3.20546165 -3.96043393 - 22 Bq 0.4238 -2.81680030 -1.83466717 -3.34697810 - 23 Bq -0.8476 4.17753872 -2.03096194 -0.74314939 - 24 Bq 0.4238 4.00967960 -3.01463448 -0.80804998 - 25 Bq 0.4238 5.12983440 -1.87119711 -0.48313293 - 26 Bq -0.8476 -3.28858053 2.65861516 2.57508917 - 27 Bq 0.4238 -2.46975341 2.78081574 2.01420647 - 28 Bq 0.4238 -3.81103623 3.51108571 2.59337228 - 29 Bq -0.8476 1.98045424 2.28797163 2.64100433 - 30 Bq 0.4238 1.98228858 3.28000163 2.51501416 - 31 Bq 0.4238 2.69873735 2.03225540 3.28805840 + 1 K 19.0000 0.18512272 0.33845564 0.12513285 Atomic Mass ----------- @@ -2492,13 +4087,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.5959333687 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.5725118226 1.1808009692 2.0458426493 + 6.6467931555 12.1521800425 4.4928691576 @@ -2506,44 +4101,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.030132 0.062147 0.107676 -0.004072 0.000511 -0.001027 - 2 Bq -0.446843 -4.668726 -0.857577 0.000000 0.000000 0.000000 - 3 Bq -1.130757 -5.898038 0.278914 0.000000 0.000000 0.000000 - 4 Bq -0.724167 -5.358692 -2.506090 0.000000 0.000000 0.000000 - 5 Bq 4.668903 -0.511312 -0.184711 0.000000 0.000000 0.000000 - 6 Bq 5.901080 -0.420751 1.135931 0.000000 0.000000 0.000000 - 7 Bq 5.628823 -0.418225 -1.714562 0.000000 0.000000 0.000000 - 8 Bq -0.202627 0.774156 -4.687370 0.000000 0.000000 0.000000 - 9 Bq 0.765155 2.003169 -5.594829 0.000000 0.000000 0.000000 - 10 Bq -1.681139 0.515067 -5.696048 0.000000 0.000000 0.000000 - 11 Bq 0.251569 -1.137544 4.806160 0.000000 0.000000 0.000000 - 12 Bq 1.357401 -2.427346 5.425923 0.000000 0.000000 0.000000 - 13 Bq 0.023861 -0.013366 6.204348 0.000000 0.000000 0.000000 - 14 Bq -4.749634 0.765908 0.652422 0.000000 0.000000 0.000000 - 15 Bq -5.466774 1.185232 2.258796 0.000000 0.000000 0.000000 - 16 Bq -5.775623 1.640413 -0.553041 0.000000 0.000000 0.000000 - 17 Bq 0.654623 4.761939 0.799929 0.000000 0.000000 0.000000 - 18 Bq 0.587532 5.488762 2.454554 0.000000 0.000000 0.000000 - 19 Bq -0.009068 6.042884 -0.290598 0.000000 0.000000 0.000000 - 20 Bq -3.732123 -4.292624 -6.923714 -0.004253 -0.004917 -0.007941 - 21 Bq -4.109486 -6.057444 -7.484135 0.001477 0.002180 0.002705 - 22 Bq -5.322981 -3.467018 -6.324871 0.003028 0.001994 0.003636 - 23 Bq 7.894403 -3.837962 -1.404349 0.009438 -0.004683 -0.001817 - 24 Bq 7.577196 -5.696833 -1.526993 -0.003580 0.002733 0.000776 - 25 Bq 9.693981 -3.536050 -0.912989 -0.003683 0.001372 0.000390 - 26 Bq -6.214516 5.024054 4.866213 -0.006606 0.005246 0.005028 - 27 Bq -4.667157 5.254980 3.806298 0.004009 -0.004428 -0.003152 - 28 Bq -7.201814 6.634990 4.900763 0.002376 -0.002159 -0.001573 - 29 Bq 3.742516 4.323639 4.990775 0.007554 0.008683 0.009945 - 30 Bq 3.745982 6.198304 4.752688 -0.002522 -0.004171 -0.003156 - 31 Bq 5.099874 3.840406 6.213529 -0.003165 -0.002361 -0.003815 + 1 K 0.349831 0.639588 0.236467 -0.004995 0.000357 -0.001343 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.4985907476494997 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -2554,56 +4116,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.01419687 0.03301642 0.05859505 - 2 Bq 0.0000 -0.23728155 -2.48466625 -0.45660580 - 3 Bq 0.0000 -0.60451824 -3.13346215 0.14343595 - 4 Bq 0.0000 -0.38958746 -2.84834058 -1.32861091 - 5 Bq 0.0000 2.47766400 -0.25600789 -0.09311835 - 6 Bq 0.0000 3.13375199 -0.22175115 0.60274374 - 7 Bq 0.0000 2.98475571 -0.22083776 -0.90396362 - 8 Bq 0.0000 -0.10864112 0.41321119 -2.49167217 - 9 Bq 0.0000 0.40131797 1.06530812 -2.97183997 - 10 Bq 0.0000 -0.89167785 0.27863488 -3.02514353 - 11 Bq 0.0000 0.13308763 -0.60583012 2.55708263 - 12 Bq 0.0000 0.72321365 -1.28453511 2.88412976 - 13 Bq 0.0000 0.01852888 -0.00859959 3.29602850 - 14 Bq 0.0000 -2.52721376 0.40615477 0.34632352 - 15 Bq 0.0000 -2.90284077 0.63467997 1.19634092 - 16 Bq 0.0000 -3.06651932 0.87559191 -0.28977969 - 17 Bq 0.0000 0.34026371 2.52685600 0.41708225 - 18 Bq 0.0000 0.30838530 2.90909459 1.29385271 - 19 Bq 0.0000 -0.00970625 3.20953044 -0.15504159 - 20 Bq -0.8476 -1.97351817 -2.27063709 -3.66225143 - 21 Bq 0.4238 -2.17608697 -3.20436360 -3.95741476 - 22 Bq 0.4238 -2.81389895 -1.83089651 -3.34540910 - 23 Bq -0.8476 4.19055767 -2.04678513 -0.74607533 - 24 Bq 0.4238 3.99924131 -3.02400224 -0.83797375 - 25 Bq 0.4238 5.15002673 -1.91645764 -0.49620664 - 26 Bq -0.8476 -3.28577342 2.66000923 2.56764943 - 27 Bq 0.4238 -2.45766158 2.87009605 2.04794312 - 28 Bq 0.4238 -3.84631616 3.48402859 2.65001634 - 29 Bq -0.8476 1.98496823 2.28108918 2.64088115 - 30 Bq 0.4238 1.98021013 3.26975085 2.49079471 - 31 Bq 0.4238 2.70002775 2.04680443 3.29951686 + 1 K 19.0000 0.19273072 0.35126924 0.12833769 Atomic Mass ----------- @@ -2611,77 +4143,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6152348423 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.5097356827 1.1854476228 2.1038430939 + 6.9199566341 12.6122497096 4.6079382735 - Forming initial guess at 8.6s + Forming initial guess at 8.5s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4999444370321631 - Starting SCF solution at 8.6s + Starting SCF solution at 8.5s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4999444370321631 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4999444370321631 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4999444370321631 Final RHF results ------------------ - Total SCF energy = -593.041727230991 - One-electron energy = -811.903232565781 - Two-electron energy = 219.476740177048 - Nuclear repulsion energy = -0.615234842257 + Total SCF energy = -593.035668628089 + One-electron energy = -812.012253602785 + Two-electron energy = 219.476529411729 + Nuclear repulsion energy = -0.499944437032 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4999444370321631 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.01419687 0.03301642 0.05859505 - 2 Bq 0.0000 -0.23728155 -2.48466625 -0.45660580 - 3 Bq 0.0000 -0.60451824 -3.13346215 0.14343595 - 4 Bq 0.0000 -0.38958746 -2.84834058 -1.32861091 - 5 Bq 0.0000 2.47766400 -0.25600789 -0.09311835 - 6 Bq 0.0000 3.13375199 -0.22175115 0.60274374 - 7 Bq 0.0000 2.98475571 -0.22083776 -0.90396362 - 8 Bq 0.0000 -0.10864112 0.41321119 -2.49167217 - 9 Bq 0.0000 0.40131797 1.06530812 -2.97183997 - 10 Bq 0.0000 -0.89167785 0.27863488 -3.02514353 - 11 Bq 0.0000 0.13308763 -0.60583012 2.55708263 - 12 Bq 0.0000 0.72321365 -1.28453511 2.88412976 - 13 Bq 0.0000 0.01852888 -0.00859959 3.29602850 - 14 Bq 0.0000 -2.52721376 0.40615477 0.34632352 - 15 Bq 0.0000 -2.90284077 0.63467997 1.19634092 - 16 Bq 0.0000 -3.06651932 0.87559191 -0.28977969 - 17 Bq 0.0000 0.34026371 2.52685600 0.41708225 - 18 Bq 0.0000 0.30838530 2.90909459 1.29385271 - 19 Bq 0.0000 -0.00970625 3.20953044 -0.15504159 - 20 Bq -0.8476 -1.97351817 -2.27063709 -3.66225143 - 21 Bq 0.4238 -2.17608697 -3.20436360 -3.95741476 - 22 Bq 0.4238 -2.81389895 -1.83089651 -3.34540910 - 23 Bq -0.8476 4.19055767 -2.04678513 -0.74607533 - 24 Bq 0.4238 3.99924131 -3.02400224 -0.83797375 - 25 Bq 0.4238 5.15002673 -1.91645764 -0.49620664 - 26 Bq -0.8476 -3.28577342 2.66000923 2.56764943 - 27 Bq 0.4238 -2.45766158 2.87009605 2.04794312 - 28 Bq 0.4238 -3.84631616 3.48402859 2.65001634 - 29 Bq -0.8476 1.98496823 2.28108918 2.64088115 - 30 Bq 0.4238 1.98021013 3.26975085 2.49079471 - 31 Bq 0.4238 2.70002775 2.04680443 3.29951686 + 1 K 19.0000 0.19273072 0.35126924 0.12833769 Atomic Mass ----------- @@ -2689,13 +4201,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6152348423 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.5097356827 1.1854476228 2.1038430939 + 6.9199566341 12.6122497096 4.6079382735 @@ -2703,44 +4215,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.026828 0.062392 0.110729 -0.003850 0.000395 -0.001182 - 2 Bq -0.448397 -4.695338 -0.862860 0.000000 0.000000 0.000000 - 3 Bq -1.142374 -5.921385 0.271055 0.000000 0.000000 0.000000 - 4 Bq -0.736214 -5.382583 -2.510711 0.000000 0.000000 0.000000 - 5 Bq 4.682106 -0.483785 -0.175968 0.000000 0.000000 0.000000 - 6 Bq 5.921933 -0.419049 1.139021 0.000000 0.000000 0.000000 - 7 Bq 5.640370 -0.417323 -1.708244 0.000000 0.000000 0.000000 - 8 Bq -0.205302 0.780856 -4.708578 0.000000 0.000000 0.000000 - 9 Bq 0.758381 2.013140 -5.615963 0.000000 0.000000 0.000000 - 10 Bq -1.685027 0.526544 -5.716692 0.000000 0.000000 0.000000 - 11 Bq 0.251499 -1.144853 4.832186 0.000000 0.000000 0.000000 - 12 Bq 1.366676 -2.427419 5.450215 0.000000 0.000000 0.000000 - 13 Bq 0.035015 -0.016251 6.228591 0.000000 0.000000 0.000000 - 14 Bq -4.775742 0.767521 0.654457 0.000000 0.000000 0.000000 - 15 Bq -5.485574 1.199371 2.260757 0.000000 0.000000 0.000000 - 16 Bq -5.794881 1.654629 -0.547604 0.000000 0.000000 0.000000 - 17 Bq 0.643005 4.775065 0.788171 0.000000 0.000000 0.000000 - 18 Bq 0.582764 5.497392 2.445027 0.000000 0.000000 0.000000 - 19 Bq -0.018342 6.065133 -0.292986 0.000000 0.000000 0.000000 - 20 Bq -3.729409 -4.290882 -6.920652 -0.004251 -0.004921 -0.007950 - 21 Bq -4.112208 -6.055369 -7.478430 0.001478 0.002182 0.002707 - 22 Bq -5.317498 -3.459893 -6.321907 0.003031 0.001996 0.003646 - 23 Bq 7.919006 -3.867863 -1.409878 0.009347 -0.004657 -0.001803 - 24 Bq 7.557470 -5.714536 -1.583541 -0.003563 0.002734 0.000802 - 25 Bq 9.732139 -3.621580 -0.937695 -0.003623 0.001376 0.000392 - 26 Bq -6.209211 5.026689 4.852154 -0.006626 0.005271 0.005032 - 27 Bq -4.644307 5.423695 3.870051 0.003805 -0.004364 -0.003058 - 28 Bq -7.268484 6.583859 5.007805 0.002360 -0.002108 -0.001582 - 29 Bq 3.751046 4.310634 4.990542 0.007590 0.008669 0.009953 - 30 Bq 3.742055 6.178933 4.706919 -0.002559 -0.004218 -0.003168 - 31 Bq 5.102313 3.867900 6.235183 -0.003139 -0.002356 -0.003790 + 1 K 0.364208 0.663803 0.242523 -0.005013 0.000350 -0.001396 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.4999444370321631 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -2751,56 +4230,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.01223545 0.03287050 0.06032938 - 2 Bq 0.0000 -0.23829470 -2.49850636 -0.45939757 - 3 Bq 0.0000 -0.60885393 -3.14161207 0.14471326 - 4 Bq 0.0000 -0.39295188 -2.85519242 -1.33387182 - 5 Bq 0.0000 2.48683305 -0.24324841 -0.08921573 - 6 Bq 0.0000 3.14169506 -0.22131791 0.60829690 - 7 Bq 0.0000 2.98743373 -0.22067597 -0.90453066 - 8 Bq 0.0000 -0.11021673 0.41703427 -2.50264386 - 9 Bq 0.0000 0.40265084 1.07036584 -2.97801162 - 10 Bq 0.0000 -0.89607232 0.28006351 -3.03133942 - 11 Bq 0.0000 0.13328784 -0.60957994 2.57077635 - 12 Bq 0.0000 0.72796274 -1.28769599 2.89072849 - 13 Bq 0.0000 0.02032446 -0.00610710 3.30488045 - 14 Bq 0.0000 -2.54095848 0.40729226 0.34742421 - 15 Bq 0.0000 -2.90774064 0.63817623 1.20066066 - 16 Bq 0.0000 -3.07262619 0.88054873 -0.29226851 - 17 Bq 0.0000 0.33415176 2.53472233 0.41131531 - 18 Bq 0.0000 0.30856022 2.90805747 1.29211888 - 19 Bq 0.0000 -0.01379934 3.21741812 -0.16201316 - 20 Bq -0.8476 -1.97240151 -2.26976055 -3.66086339 - 21 Bq 0.4238 -2.17864925 -3.20439127 -3.95056667 - 22 Bq 0.4238 -2.81031457 -1.82621002 -3.34279843 - 23 Bq -0.8476 4.20170304 -2.06118480 -0.74911982 - 24 Bq 0.4238 3.98789107 -3.03205665 -0.85725335 - 25 Bq 0.4238 5.16524423 -1.95692720 -0.50270701 - 26 Bq -0.8476 -3.28200289 2.66167031 2.56007003 - 27 Bq 0.4238 -2.44979822 2.95445370 2.08920522 - 28 Bq 0.4238 -3.88400423 3.44875343 2.69458757 - 29 Bq -0.8476 1.98859789 2.27495546 2.64071272 - 30 Bq 0.4238 1.98259792 3.26046928 2.47122232 - 31 Bq 0.4238 2.70295848 2.05474890 3.30494045 + 1 K 19.0000 0.20039161 0.36393725 0.13154391 Atomic Mass ----------- @@ -2808,77 +4257,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6326789114 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.4393113265 1.1802086910 2.1661138042 + 7.1950193927 13.0670920380 4.7230569187 - Forming initial guess at 9.0s + Forming initial guess at 8.7s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5013236997622299 - Starting SCF solution at 9.0s + Starting SCF solution at 8.7s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5013236997622299 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5013236997622299 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5013236997622299 Final RHF results ------------------ - Total SCF energy = -593.042644593534 - One-electron energy = -811.886720812385 - Two-electron energy = 219.476755130209 - Nuclear repulsion energy = -0.632678911358 + Total SCF energy = -593.035741664823 + One-electron energy = -812.010936599894 + Two-electron energy = 219.476518634834 + Nuclear repulsion energy = -0.501323699762 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5013236997622299 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.01223545 0.03287050 0.06032938 - 2 Bq 0.0000 -0.23829470 -2.49850636 -0.45939757 - 3 Bq 0.0000 -0.60885393 -3.14161207 0.14471326 - 4 Bq 0.0000 -0.39295188 -2.85519242 -1.33387182 - 5 Bq 0.0000 2.48683305 -0.24324841 -0.08921573 - 6 Bq 0.0000 3.14169506 -0.22131791 0.60829690 - 7 Bq 0.0000 2.98743373 -0.22067597 -0.90453066 - 8 Bq 0.0000 -0.11021673 0.41703427 -2.50264386 - 9 Bq 0.0000 0.40265084 1.07036584 -2.97801162 - 10 Bq 0.0000 -0.89607232 0.28006351 -3.03133942 - 11 Bq 0.0000 0.13328784 -0.60957994 2.57077635 - 12 Bq 0.0000 0.72796274 -1.28769599 2.89072849 - 13 Bq 0.0000 0.02032446 -0.00610710 3.30488045 - 14 Bq 0.0000 -2.54095848 0.40729226 0.34742421 - 15 Bq 0.0000 -2.90774064 0.63817623 1.20066066 - 16 Bq 0.0000 -3.07262619 0.88054873 -0.29226851 - 17 Bq 0.0000 0.33415176 2.53472233 0.41131531 - 18 Bq 0.0000 0.30856022 2.90805747 1.29211888 - 19 Bq 0.0000 -0.01379934 3.21741812 -0.16201316 - 20 Bq -0.8476 -1.97240151 -2.26976055 -3.66086339 - 21 Bq 0.4238 -2.17864925 -3.20439127 -3.95056667 - 22 Bq 0.4238 -2.81031457 -1.82621002 -3.34279843 - 23 Bq -0.8476 4.20170304 -2.06118480 -0.74911982 - 24 Bq 0.4238 3.98789107 -3.03205665 -0.85725335 - 25 Bq 0.4238 5.16524423 -1.95692720 -0.50270701 - 26 Bq -0.8476 -3.28200289 2.66167031 2.56007003 - 27 Bq 0.4238 -2.44979822 2.95445370 2.08920522 - 28 Bq 0.4238 -3.88400423 3.44875343 2.69458757 - 29 Bq -0.8476 1.98859789 2.27495546 2.64071272 - 30 Bq 0.4238 1.98259792 3.26046928 2.47122232 - 31 Bq 0.4238 2.70295848 2.05474890 3.30494045 + 1 K 19.0000 0.20039161 0.36393725 0.13154391 Atomic Mass ----------- @@ -2886,13 +4315,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6326789114 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.4393113265 1.1802086910 2.1661138042 + 7.1950193927 13.0670920380 4.7230569187 @@ -2900,44 +4329,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.023122 0.062116 0.114006 -0.003631 0.000241 -0.001318 - 2 Bq -0.450312 -4.721492 -0.868136 0.000000 0.000000 0.000000 - 3 Bq -1.150567 -5.936786 0.273468 0.000000 0.000000 0.000000 - 4 Bq -0.742571 -5.395531 -2.520652 0.000000 0.000000 0.000000 - 5 Bq 4.699433 -0.459673 -0.168593 0.000000 0.000000 0.000000 - 6 Bq 5.936943 -0.418230 1.149514 0.000000 0.000000 0.000000 - 7 Bq 5.645431 -0.417017 -1.709315 0.000000 0.000000 0.000000 - 8 Bq -0.208279 0.788081 -4.729311 0.000000 0.000000 0.000000 - 9 Bq 0.760900 2.022698 -5.627626 0.000000 0.000000 0.000000 - 10 Bq -1.693331 0.529243 -5.728401 0.000000 0.000000 0.000000 - 11 Bq 0.251877 -1.151939 4.858063 0.000000 0.000000 0.000000 - 12 Bq 1.375650 -2.433393 5.462685 0.000000 0.000000 0.000000 - 13 Bq 0.038408 -0.011541 6.245318 0.000000 0.000000 0.000000 - 14 Bq -4.801715 0.769671 0.656537 0.000000 0.000000 0.000000 - 15 Bq -5.494833 1.205978 2.268920 0.000000 0.000000 0.000000 - 16 Bq -5.806422 1.663996 -0.552307 0.000000 0.000000 0.000000 - 17 Bq 0.631455 4.789931 0.777273 0.000000 0.000000 0.000000 - 18 Bq 0.583094 5.495432 2.441751 0.000000 0.000000 0.000000 - 19 Bq -0.026077 6.080039 -0.306160 0.000000 0.000000 0.000000 - 20 Bq -3.727298 -4.289225 -6.918029 -0.004248 -0.004923 -0.007958 - 21 Bq -4.117050 -6.055421 -7.465489 0.001481 0.002186 0.002709 - 22 Bq -5.310724 -3.451037 -6.316973 0.003036 0.001998 0.003658 - 23 Bq 7.940067 -3.895074 -1.415631 0.009266 -0.004634 -0.001792 - 24 Bq 7.536021 -5.729756 -1.619974 -0.003552 0.002739 0.000821 - 25 Bq 9.760896 -3.698056 -0.949978 -0.003575 0.001381 0.000391 - 26 Bq -6.202086 5.029828 4.837831 -0.006646 0.005300 0.005037 - 27 Bq -4.629447 5.583108 3.948025 0.003610 -0.004281 -0.002971 - 28 Bq -7.339704 6.517199 5.092032 0.002354 -0.002063 -0.001590 - 29 Bq 3.757905 4.299042 4.990223 0.007623 0.008658 0.009960 - 30 Bq 3.746567 6.161394 4.669933 -0.002592 -0.004251 -0.003174 - 31 Bq 5.107851 3.882912 6.245432 -0.003127 -0.002352 -0.003772 + 1 K 0.378685 0.687742 0.248582 -0.005032 0.000343 -0.001449 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5013236997622299 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -2948,56 +4344,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.01024140 0.03256227 0.06215543 - 2 Bq 0.0000 -0.23797691 -2.50917339 -0.46139534 - 3 Bq 0.0000 -0.62012164 -3.16437450 0.12215102 - 4 Bq 0.0000 -0.40876706 -2.88398226 -1.32522289 - 5 Bq 0.0000 2.49405172 -0.23185432 -0.08549684 - 6 Bq 0.0000 3.16875094 -0.22022227 0.59310074 - 7 Bq 0.0000 3.01339192 -0.21975347 -0.88923083 - 8 Bq 0.0000 -0.11114690 0.41961106 -2.51039854 - 9 Bq 0.0000 0.38230961 1.07484399 -3.00336888 - 10 Bq 0.0000 -0.88886754 0.30115277 -3.05534555 - 11 Bq 0.0000 0.13233219 -0.61297531 2.58128040 - 12 Bq 0.0000 0.73263141 -1.27586145 2.92197426 - 13 Bq 0.0000 0.04007711 -0.02130302 3.32778017 - 14 Bq 0.0000 -2.55185016 0.40658754 0.34789731 - 15 Bq 0.0000 -2.93202460 0.65847744 1.18924637 - 16 Bq 0.0000 -3.09373280 0.89587691 -0.27081759 - 17 Bq 0.0000 0.32923896 2.53980748 0.40495264 - 18 Bq 0.0000 0.29618473 2.93396904 1.27638427 - 19 Bq 0.0000 -0.02106130 3.24303894 -0.14149430 - 20 Bq -0.8476 -1.97151692 -2.26905494 -3.65938015 - 21 Bq 0.4238 -2.18264313 -3.20432645 -3.94344642 - 22 Bq 0.4238 -2.80672428 -1.81990674 -3.34205499 - 23 Bq -0.8476 4.21131192 -2.07455157 -0.75196241 - 24 Bq 0.4238 3.97766295 -3.03946646 -0.87174553 - 25 Bq 0.4238 5.17741538 -1.99286573 -0.50707044 - 26 Bq -0.8476 -3.27733836 2.66339257 2.55250997 - 27 Bq 0.4238 -2.44712436 3.03348400 2.13564372 - 28 Bq 0.4238 -3.92222016 3.40695717 2.72925728 - 29 Bq -0.8476 1.99158980 2.26939698 2.64037690 - 30 Bq 0.4238 1.98710645 3.25226356 2.45611169 - 31 Bq 0.4238 2.70594974 2.05801648 3.30746656 + 1 K 19.0000 0.20810348 0.37642325 0.13474697 Atomic Mass ----------- @@ -3005,77 +4371,285 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6497450625 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.3677153218 1.1691415722 2.2316777272 + 7.4719126973 13.5153992325 4.8380621510 + + + + Forming initial guess at 8.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5027285218499087 + + Starting SCF solution at 8.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5027285218499087 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5027285218499087 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5027285218499087 + + + Final RHF results + ------------------ + + Total SCF energy = -593.035816058893 + One-electron energy = -812.009595072238 + Two-electron energy = 219.476507535194 + Nuclear repulsion energy = -0.502728521850 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5027285218499087 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.20810348 0.37642325 0.13474697 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 7.4719126973 13.5153992325 4.8380621510 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.393259 0.711337 0.254635 -0.005050 0.000335 -0.001503 + + Bq nuclear interaction energy = -0.5027285218499087 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.21586507 0.38868872 0.13794220 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 7.7505909600 13.9557883236 4.9527860869 + + + + Forming initial guess at 9.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5041589965533055 + + Starting SCF solution at 9.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5041589965533055 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5041589965533055 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5041589965533055 + + + Final RHF results + ------------------ + + Total SCF energy = -593.035891814327 + One-electron energy = -812.008228951119 + Two-electron energy = 219.476496133346 + Nuclear repulsion energy = -0.504158996553 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5041589965533055 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.21586507 0.38868872 0.13794220 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 7.7505909600 13.9557883236 4.9527860869 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.407926 0.734515 0.260673 -0.005068 0.000327 -0.001557 + + Bq nuclear interaction energy = -0.5041589965533055 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.22367583 0.40069303 0.14112479 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 8.0310344575 14.3868005660 5.0670564798 Forming initial guess at 9.3s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5056152690257822 Starting SCF solution at 9.3s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5056152690257822 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5056152690257822 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5056152690257822 Final RHF results ------------------ - Total SCF energy = -593.043542197249 - One-electron energy = -811.870564660709 - Two-electron energy = 219.476767525994 - Nuclear repulsion energy = -0.649745062534 + Total SCF energy = -593.035968937652 + One-electron energy = -812.006838123340 + Two-electron energy = 219.476484454714 + Nuclear repulsion energy = -0.505615269026 - Time for solution = 0.2s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5056152690257822 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.01024140 0.03256227 0.06215543 - 2 Bq 0.0000 -0.23797691 -2.50917339 -0.46139534 - 3 Bq 0.0000 -0.62012164 -3.16437450 0.12215102 - 4 Bq 0.0000 -0.40876706 -2.88398226 -1.32522289 - 5 Bq 0.0000 2.49405172 -0.23185432 -0.08549684 - 6 Bq 0.0000 3.16875094 -0.22022227 0.59310074 - 7 Bq 0.0000 3.01339192 -0.21975347 -0.88923083 - 8 Bq 0.0000 -0.11114690 0.41961106 -2.51039854 - 9 Bq 0.0000 0.38230961 1.07484399 -3.00336888 - 10 Bq 0.0000 -0.88886754 0.30115277 -3.05534555 - 11 Bq 0.0000 0.13233219 -0.61297531 2.58128040 - 12 Bq 0.0000 0.73263141 -1.27586145 2.92197426 - 13 Bq 0.0000 0.04007711 -0.02130302 3.32778017 - 14 Bq 0.0000 -2.55185016 0.40658754 0.34789731 - 15 Bq 0.0000 -2.93202460 0.65847744 1.18924637 - 16 Bq 0.0000 -3.09373280 0.89587691 -0.27081759 - 17 Bq 0.0000 0.32923896 2.53980748 0.40495264 - 18 Bq 0.0000 0.29618473 2.93396904 1.27638427 - 19 Bq 0.0000 -0.02106130 3.24303894 -0.14149430 - 20 Bq -0.8476 -1.97151692 -2.26905494 -3.65938015 - 21 Bq 0.4238 -2.18264313 -3.20432645 -3.94344642 - 22 Bq 0.4238 -2.80672428 -1.81990674 -3.34205499 - 23 Bq -0.8476 4.21131192 -2.07455157 -0.75196241 - 24 Bq 0.4238 3.97766295 -3.03946646 -0.87174553 - 25 Bq 0.4238 5.17741538 -1.99286573 -0.50707044 - 26 Bq -0.8476 -3.27733836 2.66339257 2.55250997 - 27 Bq 0.4238 -2.44712436 3.03348400 2.13564372 - 28 Bq 0.4238 -3.92222016 3.40695717 2.72925728 - 29 Bq -0.8476 1.99158980 2.26939698 2.64037690 - 30 Bq 0.4238 1.98710645 3.25226356 2.45611169 - 31 Bq 0.4238 2.70594974 2.05801648 3.30746656 + 1 K 19.0000 0.22367583 0.40069303 0.14112479 Atomic Mass ----------- @@ -3083,13 +4657,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6497450625 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.3677153218 1.1691415722 2.2316777272 + 8.0310344575 14.3868005660 5.0670564798 @@ -3097,44 +4671,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.019353 0.061534 0.117457 -0.003426 0.000071 -0.001440 - 2 Bq -0.449711 -4.741650 -0.871911 0.000000 0.000000 0.000000 - 3 Bq -1.171860 -5.979801 0.230832 0.000000 0.000000 0.000000 - 4 Bq -0.772458 -5.449936 -2.504308 0.000000 0.000000 0.000000 - 5 Bq 4.713074 -0.438141 -0.161566 0.000000 0.000000 0.000000 - 6 Bq 5.988071 -0.416160 1.120798 0.000000 0.000000 0.000000 - 7 Bq 5.694485 -0.415274 -1.680403 0.000000 0.000000 0.000000 - 8 Bq -0.210037 0.792950 -4.743965 0.000000 0.000000 0.000000 - 9 Bq 0.722460 2.031161 -5.675544 0.000000 0.000000 0.000000 - 10 Bq -1.679716 0.569096 -5.773766 0.000000 0.000000 0.000000 - 11 Bq 0.250072 -1.158355 4.877913 0.000000 0.000000 0.000000 - 12 Bq 1.384473 -2.411029 5.521731 0.000000 0.000000 0.000000 - 13 Bq 0.075735 -0.040257 6.288593 0.000000 0.000000 0.000000 - 14 Bq -4.822298 0.768339 0.657431 0.000000 0.000000 0.000000 - 15 Bq -5.540723 1.244342 2.247350 0.000000 0.000000 0.000000 - 16 Bq -5.846307 1.692962 -0.511771 0.000000 0.000000 0.000000 - 17 Bq 0.622171 4.799540 0.765250 0.000000 0.000000 0.000000 - 18 Bq 0.559708 5.544398 2.412017 0.000000 0.000000 0.000000 - 19 Bq -0.039800 6.128455 -0.267385 0.000000 0.000000 0.000000 - 20 Bq -3.725627 -4.287892 -6.915226 -0.004245 -0.004925 -0.007965 - 21 Bq -4.124597 -6.055299 -7.452033 0.001484 0.002189 0.002710 - 22 Bq -5.303940 -3.439125 -6.315568 0.003039 0.001997 0.003671 - 23 Bq 7.958226 -3.920334 -1.421003 0.009193 -0.004613 -0.001784 - 24 Bq 7.516693 -5.743759 -1.647360 -0.003542 0.002744 0.000835 - 25 Bq 9.783896 -3.765970 -0.958224 -0.003533 0.001386 0.000390 - 26 Bq -6.193271 5.033082 4.823544 -0.006666 0.005331 0.005044 - 27 Bq -4.624395 5.732454 4.035781 0.003429 -0.004184 -0.002889 - 28 Bq -7.411921 6.438216 5.157548 0.002358 -0.002022 -0.001598 - 29 Bq 3.763559 4.288538 4.989589 0.007654 0.008650 0.009966 - 30 Bq 3.755087 6.145887 4.641378 -0.002622 -0.004275 -0.003177 - 31 Bq 5.113504 3.889087 6.250206 -0.003123 -0.002348 -0.003761 + 1 K 0.422686 0.757200 0.266687 -0.005085 0.000319 -0.001611 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5056152690257822 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -3145,56 +4686,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00822615 0.03215261 0.06407301 - 2 Bq 0.0000 -0.24367048 -2.53067171 -0.46638245 - 3 Bq 0.0000 -0.59514094 -3.11256312 0.20720552 - 4 Bq 0.0000 -0.36409851 -2.80604974 -1.37495992 - 5 Bq 0.0000 2.51433490 -0.22125133 -0.08348725 - 6 Bq 0.0000 3.10592768 -0.22163488 0.66875404 - 7 Bq 0.0000 2.93244012 -0.22121160 -0.94432232 - 8 Bq 0.0000 -0.11521565 0.42810386 -2.52907757 - 9 Bq 0.0000 0.46010963 1.07665298 -2.93433603 - 10 Bq 0.0000 -0.92978765 0.23052098 -2.99090272 - 11 Bq 0.0000 0.13694098 -0.61705706 2.60331519 - 12 Bq 0.0000 0.73262977 -1.32948340 2.83451336 - 13 Bq 0.0000 -0.02416176 0.04176188 3.27848371 - 14 Bq 0.0000 -2.57292324 0.41427244 0.35084976 - 15 Bq 0.0000 -2.86227289 0.59724150 1.24452129 - 16 Bq 0.0000 -3.04014240 0.85802623 -0.35670789 - 17 Bq 0.0000 0.31988759 2.55866428 0.40286958 - 18 Bq 0.0000 0.34159426 2.83295101 1.31946361 - 19 Bq 0.0000 -0.01134556 3.18197125 -0.24336726 - 20 Bq -0.8476 -1.97086722 -2.26848354 -3.65785465 - 21 Bq 0.4238 -2.18751421 -3.20421068 -3.93620608 - 22 Bq 0.4238 -2.80309839 -1.81302883 -3.34170119 - 23 Bq -0.8476 4.21958819 -2.08702933 -0.75455253 - 24 Bq 0.4238 3.96939333 -3.04665932 -0.88305706 - 25 Bq 0.4238 5.18722536 -2.02410761 -0.51017634 - 26 Bq -0.8476 -3.27186420 2.66505333 2.54507315 - 27 Bq 0.4238 -2.45028946 3.10721200 2.18519662 - 28 Bq 0.4238 -3.95970439 3.35961805 2.75591954 - 29 Bq -0.8476 1.99409045 2.26427473 2.63988281 - 30 Bq 0.4238 1.99265420 3.24501153 2.44455297 - 31 Bq 0.4238 2.70850224 2.05805198 3.30852952 + 1 K 19.0000 0.23153600 0.41239346 0.14428986 Atomic Mass ----------- @@ -3202,77 +4713,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6663909935 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.2953581610 1.1544327273 2.3005283140 + 8.3132523491 14.8069022359 5.1806975844 - Forming initial guess at 9.7s + Forming initial guess at 9.5s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5070975195644083 - Starting SCF solution at 9.7s + Starting SCF solution at 9.5s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5070975195644083 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5070975195644083 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5070975195644083 Final RHF results ------------------ - Total SCF energy = -593.044417839880 - One-electron energy = -811.854803659220 - Two-electron energy = 219.476776812858 - Nuclear repulsion energy = -0.666390993518 + Total SCF energy = -593.036047437012 + One-electron energy = -812.005422447736 + Two-electron energy = 219.476472530288 + Nuclear repulsion energy = -0.507097519564 Time for solution = 0.1s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5070975195644083 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00822615 0.03215261 0.06407301 - 2 Bq 0.0000 -0.24367048 -2.53067171 -0.46638245 - 3 Bq 0.0000 -0.59514094 -3.11256312 0.20720552 - 4 Bq 0.0000 -0.36409851 -2.80604974 -1.37495992 - 5 Bq 0.0000 2.51433490 -0.22125133 -0.08348725 - 6 Bq 0.0000 3.10592768 -0.22163488 0.66875404 - 7 Bq 0.0000 2.93244012 -0.22121160 -0.94432232 - 8 Bq 0.0000 -0.11521565 0.42810386 -2.52907757 - 9 Bq 0.0000 0.46010963 1.07665298 -2.93433603 - 10 Bq 0.0000 -0.92978765 0.23052098 -2.99090272 - 11 Bq 0.0000 0.13694098 -0.61705706 2.60331519 - 12 Bq 0.0000 0.73262977 -1.32948340 2.83451336 - 13 Bq 0.0000 -0.02416176 0.04176188 3.27848371 - 14 Bq 0.0000 -2.57292324 0.41427244 0.35084976 - 15 Bq 0.0000 -2.86227289 0.59724150 1.24452129 - 16 Bq 0.0000 -3.04014240 0.85802623 -0.35670789 - 17 Bq 0.0000 0.31988759 2.55866428 0.40286958 - 18 Bq 0.0000 0.34159426 2.83295101 1.31946361 - 19 Bq 0.0000 -0.01134556 3.18197125 -0.24336726 - 20 Bq -0.8476 -1.97086722 -2.26848354 -3.65785465 - 21 Bq 0.4238 -2.18751421 -3.20421068 -3.93620608 - 22 Bq 0.4238 -2.80309839 -1.81302883 -3.34170119 - 23 Bq -0.8476 4.21958819 -2.08702933 -0.75455253 - 24 Bq 0.4238 3.96939333 -3.04665932 -0.88305706 - 25 Bq 0.4238 5.18722536 -2.02410761 -0.51017634 - 26 Bq -0.8476 -3.27186420 2.66505333 2.54507315 - 27 Bq 0.4238 -2.45028946 3.10721200 2.18519662 - 28 Bq 0.4238 -3.95970439 3.35961805 2.75591954 - 29 Bq -0.8476 1.99409045 2.26427473 2.63988281 - 30 Bq 0.4238 1.99265420 3.24501153 2.44455297 - 31 Bq 0.4238 2.70850224 2.05805198 3.30852952 + 1 K 19.0000 0.23153600 0.41239346 0.14428986 Atomic Mass ----------- @@ -3280,13 +4771,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6663909935 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.2953581610 1.1544327273 2.3005283140 + 8.3132523491 14.8069022359 5.1806975844 @@ -3294,44 +4785,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.015545 0.060760 0.121080 -0.003243 -0.000110 -0.001553 - 2 Bq -0.460470 -4.782276 -0.881335 0.000000 0.000000 0.000000 - 3 Bq -1.124653 -5.881891 0.391562 0.000000 0.000000 0.000000 - 4 Bq -0.688046 -5.302665 -2.598298 0.000000 0.000000 0.000000 - 5 Bq 4.751404 -0.418104 -0.157768 0.000000 0.000000 0.000000 - 6 Bq 5.869352 -0.418829 1.263762 0.000000 0.000000 0.000000 - 7 Bq 5.541508 -0.418029 -1.784510 0.000000 0.000000 0.000000 - 8 Bq -0.217726 0.808999 -4.779264 0.000000 0.000000 0.000000 - 9 Bq 0.869481 2.034579 -5.545091 0.000000 0.000000 0.000000 - 10 Bq -1.757044 0.435621 -5.651987 0.000000 0.000000 0.000000 - 11 Bq 0.258781 -1.166069 4.919552 0.000000 0.000000 0.000000 - 12 Bq 1.384470 -2.512359 5.356454 0.000000 0.000000 0.000000 - 13 Bq -0.045659 0.078919 6.195436 0.000000 0.000000 0.000000 - 14 Bq -4.862120 0.782861 0.663010 0.000000 0.000000 0.000000 - 15 Bq -5.408911 1.128623 2.351804 0.000000 0.000000 0.000000 - 16 Bq -5.745036 1.621434 -0.674080 0.000000 0.000000 0.000000 - 17 Bq 0.604500 4.835174 0.761313 0.000000 0.000000 0.000000 - 18 Bq 0.645520 5.353501 2.493425 0.000000 0.000000 0.000000 - 19 Bq -0.021440 6.013054 -0.459897 0.000000 0.000000 0.000000 - 20 Bq -3.724399 -4.286812 -6.912343 -0.004242 -0.004927 -0.007972 - 21 Bq -4.133802 -6.055080 -7.438351 0.001489 0.002192 0.002710 - 22 Bq -5.297088 -3.426128 -6.314900 0.003042 0.001995 0.003684 - 23 Bq 7.973865 -3.943914 -1.425898 0.009127 -0.004596 -0.001777 - 24 Bq 7.501066 -5.757351 -1.668736 -0.003533 0.002748 0.000846 - 25 Bq 9.802435 -3.825009 -0.964093 -0.003498 0.001390 0.000389 - 26 Bq -6.182927 5.036221 4.809491 -0.006687 0.005364 0.005052 - 27 Bq -4.630376 5.871779 4.129423 0.003264 -0.004079 -0.002812 - 28 Bq -7.482756 6.348758 5.207933 0.002369 -0.001986 -0.001606 - 29 Bq 3.768285 4.278859 4.988655 0.007684 0.008645 0.009971 - 30 Bq 3.765570 6.132183 4.619535 -0.002648 -0.004291 -0.003178 - 31 Bq 5.118327 3.889154 6.252214 -0.003124 -0.002345 -0.003755 + 1 K 0.437540 0.779311 0.272668 -0.005102 0.000310 -0.001664 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5070975195644083 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -3342,56 +4800,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00683102 0.03184267 0.06574878 - 2 Bq 0.0000 -0.22644971 -2.50772846 -0.45942679 - 3 Bq 0.0000 -0.68903958 -3.30794706 -0.21141610 - 4 Bq 0.0000 -0.55924139 -3.13575037 -1.10027559 - 5 Bq 0.0000 2.48574693 -0.21250636 -0.07698498 - 6 Bq 0.0000 3.36252696 -0.22164755 0.30644945 - 7 Bq 0.0000 3.25853193 -0.22139808 -0.64140793 - 8 Bq 0.0000 -0.10747866 0.41416884 -2.50309502 - 9 Bq 0.0000 0.08119612 1.02857414 -3.21214821 - 10 Bq 0.0000 -0.69706928 0.55469639 -3.24369201 - 11 Bq 0.0000 0.12064388 -0.61768472 2.57867032 - 12 Bq 0.0000 0.69987513 -1.04574882 3.20882967 - 13 Bq 0.0000 0.27430307 -0.27450863 3.45870897 - 14 Bq 0.0000 -2.55284428 0.39022572 0.34414056 - 15 Bq 0.0000 -3.14344946 0.85623243 0.93563986 - 16 Bq 0.0000 -3.23985346 0.99742594 0.06995942 - 17 Bq 0.0000 0.32805931 2.52615818 0.38670070 - 18 Bq 0.0000 0.14762035 3.22476948 1.01537631 - 19 Bq 0.0000 -0.02907318 3.40163310 0.23888629 - 20 Bq -0.8476 -1.97049941 -2.26810829 -3.65653985 - 21 Bq 0.4238 -2.19210390 -3.20403896 -3.93026575 - 22 Bq 0.4238 -2.80008341 -1.80708006 -3.34150973 - 23 Bq -0.8476 4.22600675 -2.09739284 -0.75673110 - 24 Bq 0.4238 3.96432621 -3.05321541 -0.89062295 - 25 Bq 0.4238 5.19434240 -2.04744886 -0.51212496 - 26 Bq -0.8476 -3.26665836 2.66632603 2.53900976 - 27 Bq 0.4238 -2.45788330 3.16537685 2.22783202 - 28 Bq 0.4238 -3.99018616 3.31575627 2.77299333 - 29 Bq -0.8476 1.99586175 2.26020592 2.63932639 - 30 Bq 0.4238 1.99761714 3.23953771 2.43707269 - 31 Bq 0.4238 2.71017556 2.05625167 3.30877306 + 1 K 19.0000 0.23944674 0.42374528 0.14743244 Atomic Mass ----------- @@ -3399,77 +4827,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6800335813 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.2452663129 1.1433044051 2.3606963525 + 8.5972859578 15.2144870173 5.2935313330 - Forming initial guess at 10.0s + Forming initial guess at 9.9s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5086059937766416 - Starting SCF solution at 10.0s + Starting SCF solution at 9.9s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5086059937766416 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5086059937766416 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5086059937766416 Final RHF results ------------------ - Total SCF energy = -593.045135608627 - One-electron energy = -811.841884225989 - Two-electron energy = 219.476782198645 - Nuclear repulsion energy = -0.680033581282 + Total SCF energy = -593.036127323782 + One-electron energy = -812.003981726810 + Two-electron energy = 219.476460396804 + Nuclear repulsion energy = -0.508605993777 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5086059937766416 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00683102 0.03184267 0.06574878 - 2 Bq 0.0000 -0.22644971 -2.50772846 -0.45942679 - 3 Bq 0.0000 -0.68903958 -3.30794706 -0.21141610 - 4 Bq 0.0000 -0.55924139 -3.13575037 -1.10027559 - 5 Bq 0.0000 2.48574693 -0.21250636 -0.07698498 - 6 Bq 0.0000 3.36252696 -0.22164755 0.30644945 - 7 Bq 0.0000 3.25853193 -0.22139808 -0.64140793 - 8 Bq 0.0000 -0.10747866 0.41416884 -2.50309502 - 9 Bq 0.0000 0.08119612 1.02857414 -3.21214821 - 10 Bq 0.0000 -0.69706928 0.55469639 -3.24369201 - 11 Bq 0.0000 0.12064388 -0.61768472 2.57867032 - 12 Bq 0.0000 0.69987513 -1.04574882 3.20882967 - 13 Bq 0.0000 0.27430307 -0.27450863 3.45870897 - 14 Bq 0.0000 -2.55284428 0.39022572 0.34414056 - 15 Bq 0.0000 -3.14344946 0.85623243 0.93563986 - 16 Bq 0.0000 -3.23985346 0.99742594 0.06995942 - 17 Bq 0.0000 0.32805931 2.52615818 0.38670070 - 18 Bq 0.0000 0.14762035 3.22476948 1.01537631 - 19 Bq 0.0000 -0.02907318 3.40163310 0.23888629 - 20 Bq -0.8476 -1.97049941 -2.26810829 -3.65653985 - 21 Bq 0.4238 -2.19210390 -3.20403896 -3.93026575 - 22 Bq 0.4238 -2.80008341 -1.80708006 -3.34150973 - 23 Bq -0.8476 4.22600675 -2.09739284 -0.75673110 - 24 Bq 0.4238 3.96432621 -3.05321541 -0.89062295 - 25 Bq 0.4238 5.19434240 -2.04744886 -0.51212496 - 26 Bq -0.8476 -3.26665836 2.66632603 2.53900976 - 27 Bq 0.4238 -2.45788330 3.16537685 2.22783202 - 28 Bq 0.4238 -3.99018616 3.31575627 2.77299333 - 29 Bq -0.8476 1.99586175 2.26020592 2.63932639 - 30 Bq 0.4238 1.99761714 3.23953771 2.43707269 - 31 Bq 0.4238 2.71017556 2.05625167 3.30877306 + 1 K 19.0000 0.23944674 0.42374528 0.14743244 Atomic Mass ----------- @@ -3477,13 +4885,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6800335813 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.2452663129 1.1433044051 2.3606963525 + 8.5972859578 15.2144870173 5.2935313330 @@ -3491,44 +4899,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.012909 0.060174 0.124247 -0.003106 -0.000267 -0.001643 - 2 Bq -0.427928 -4.738920 -0.868191 0.000000 0.000000 0.000000 - 3 Bq -1.302096 -6.251114 -0.399518 0.000000 0.000000 0.000000 - 4 Bq -1.056813 -5.925709 -2.079219 0.000000 0.000000 0.000000 - 5 Bq 4.697381 -0.401579 -0.145481 0.000000 0.000000 0.000000 - 6 Bq 6.354255 -0.418853 0.579105 0.000000 0.000000 0.000000 - 7 Bq 6.157732 -0.418382 -1.212085 0.000000 0.000000 0.000000 - 8 Bq -0.203105 0.782666 -4.730164 0.000000 0.000000 0.000000 - 9 Bq 0.153438 1.943723 -6.070080 0.000000 0.000000 0.000000 - 10 Bq -1.317270 1.048224 -6.129689 0.000000 0.000000 0.000000 - 11 Bq 0.227984 -1.167255 4.872980 0.000000 0.000000 0.000000 - 12 Bq 1.322572 -1.976179 6.063809 0.000000 0.000000 0.000000 - 13 Bq 0.518358 -0.518746 6.536012 0.000000 0.000000 0.000000 - 14 Bq -4.824176 0.737420 0.650331 0.000000 0.000000 0.000000 - 15 Bq -5.940258 1.618045 1.768103 0.000000 0.000000 0.000000 - 16 Bq -6.122435 1.884862 0.132204 0.000000 0.000000 0.000000 - 17 Bq 0.619942 4.773747 0.730758 0.000000 0.000000 0.000000 - 18 Bq 0.278962 6.093931 1.918783 0.000000 0.000000 0.000000 - 19 Bq -0.054940 6.428154 0.451430 0.000000 0.000000 0.000000 - 20 Bq -3.723704 -4.286103 -6.909858 -0.004240 -0.004928 -0.007977 - 21 Bq -4.142476 -6.054756 -7.427125 0.001492 0.002194 0.002710 - 22 Bq -5.291390 -3.414886 -6.314538 0.003045 0.001994 0.003695 - 23 Bq 7.985995 -3.963498 -1.430014 0.009076 -0.004583 -0.001772 - 24 Bq 7.491490 -5.769741 -1.683033 -0.003524 0.002749 0.000853 - 25 Bq 9.815884 -3.869117 -0.967776 -0.003473 0.001393 0.000388 - 26 Bq -6.173089 5.038626 4.798033 -0.006705 0.005393 0.005060 - 27 Bq -4.644726 5.981695 4.209992 0.003137 -0.003986 -0.002748 - 28 Bq -7.540358 6.265871 5.240198 0.002384 -0.001957 -0.001613 - 29 Bq 3.771632 4.271170 4.987604 0.007708 0.008643 0.009978 - 30 Bq 3.774949 6.121839 4.605400 -0.002667 -0.004301 -0.003178 - 31 Bq 5.121489 3.885752 6.252674 -0.003127 -0.002343 -0.003753 + 1 K 0.452489 0.800762 0.278607 -0.005118 0.000300 -0.001718 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5086059937766416 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -3539,56 +4914,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00805351 0.03211426 0.06428037 - 2 Bq 0.0000 -0.24112714 -2.52708344 -0.46531636 - 3 Bq 0.0000 -0.61163595 -3.14481258 0.16474993 - 4 Bq 0.0000 -0.38991626 -2.85066738 -1.35357546 - 5 Bq 0.0000 2.51000843 -0.22016896 -0.08260829 - 6 Bq 0.0000 3.14506704 -0.22164124 0.63331628 - 7 Bq 0.0000 2.97792667 -0.22123418 -0.91741390 - 8 Bq 0.0000 -0.11404846 0.42598218 -2.52509937 - 9 Bq 0.0000 0.42126516 1.07976963 -2.97437759 - 10 Bq 0.0000 -0.91236388 0.26787590 -3.02863079 - 11 Bq 0.0000 0.13454605 -0.61708888 2.59947530 - 12 Bq 0.0000 0.73681256 -1.30422387 2.88402782 - 13 Bq 0.0000 0.01053967 0.01174863 3.31013331 - 14 Bq 0.0000 -2.56971779 0.41069961 0.34984414 - 15 Bq 0.0000 -2.90143533 0.63205218 1.21979597 - 16 Bq 0.0000 -3.07192752 0.88199319 -0.31462313 - 17 Bq 0.0000 0.32125126 2.55363022 0.40058998 - 18 Bq 0.0000 0.31797284 2.88624833 1.29792168 - 19 Bq 0.0000 -0.01951537 3.22039811 -0.19535269 - 20 Bq -0.8476 -1.97082161 -2.26843704 -3.65769195 - 21 Bq 0.4238 -2.18808229 -3.20419175 -3.93547179 - 22 Bq 0.4238 -2.80272685 -1.81229146 -3.34167677 - 23 Bq -0.8476 4.22038206 -2.08831124 -0.75482216 - 24 Bq 0.4238 3.96876351 -3.04747920 -0.88399456 - 25 Bq 0.4238 5.18811453 -2.02699475 -0.51041528 - 26 Bq -0.8476 -3.27122692 2.66519173 2.54432719 - 27 Bq 0.4238 -2.45099367 3.11455837 2.19036730 - 28 Bq 0.4238 -3.96360224 3.35434451 2.75806862 - 29 Bq -0.8476 1.99430961 2.26377107 2.63981398 - 30 Bq 0.4238 1.99326829 3.24433719 2.44362675 - 31 Bq 0.4238 2.70870952 2.05782911 3.30855988 + 1 K 19.0000 0.24741020 0.43470185 0.15054755 Atomic Mass ----------- @@ -3596,77 +4941,171 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6681029631 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.2891597867 1.1530557067 2.3079735178 + 8.8832122352 15.6078801380 5.4053788367 + + + + Forming initial guess at 10.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5101410377394386 + + Starting SCF solution at 10.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5101410377394386 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5101410377394386 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5101410377394386 + + + Final RHF results + ------------------ + + Total SCF energy = -593.036208614386 + One-electron energy = -812.002515673151 + Two-electron energy = 219.476448096505 + Nuclear repulsion energy = -0.510141037739 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5101410377394386 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.24741020 0.43470185 0.15054755 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 8.8832122352 15.6078801380 5.4053788367 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.467537 0.821467 0.284494 -0.005133 0.000290 -0.001771 + + Bq nuclear interaction energy = -0.5101410377394386 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.25542960 0.44521477 0.15363024 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 9.1711472704 15.9853443559 5.5160622038 Forming initial guess at 10.3s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5117030844475894 Starting SCF solution at 10.3s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5117030844475894 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5117030844475894 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5117030844475894 Final RHF results ------------------ - Total SCF energy = -593.044507906088 - One-electron energy = -811.853183028742 - Two-electron energy = 219.476778085794 - Nuclear repulsion energy = -0.668102963141 + Total SCF energy = -593.036291329554 + One-electron energy = -812.001023922984 + Two-electron energy = 219.476435677877 + Nuclear repulsion energy = -0.511703084448 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5117030844475894 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00805351 0.03211426 0.06428037 - 2 Bq 0.0000 -0.24112714 -2.52708344 -0.46531636 - 3 Bq 0.0000 -0.61163595 -3.14481258 0.16474993 - 4 Bq 0.0000 -0.38991626 -2.85066738 -1.35357546 - 5 Bq 0.0000 2.51000843 -0.22016896 -0.08260829 - 6 Bq 0.0000 3.14506704 -0.22164124 0.63331628 - 7 Bq 0.0000 2.97792667 -0.22123418 -0.91741390 - 8 Bq 0.0000 -0.11404846 0.42598218 -2.52509937 - 9 Bq 0.0000 0.42126516 1.07976963 -2.97437759 - 10 Bq 0.0000 -0.91236388 0.26787590 -3.02863079 - 11 Bq 0.0000 0.13454605 -0.61708888 2.59947530 - 12 Bq 0.0000 0.73681256 -1.30422387 2.88402782 - 13 Bq 0.0000 0.01053967 0.01174863 3.31013331 - 14 Bq 0.0000 -2.56971779 0.41069961 0.34984414 - 15 Bq 0.0000 -2.90143533 0.63205218 1.21979597 - 16 Bq 0.0000 -3.07192752 0.88199319 -0.31462313 - 17 Bq 0.0000 0.32125126 2.55363022 0.40058998 - 18 Bq 0.0000 0.31797284 2.88624833 1.29792168 - 19 Bq 0.0000 -0.01951537 3.22039811 -0.19535269 - 20 Bq -0.8476 -1.97082161 -2.26843704 -3.65769195 - 21 Bq 0.4238 -2.18808229 -3.20419175 -3.93547179 - 22 Bq 0.4238 -2.80272685 -1.81229146 -3.34167677 - 23 Bq -0.8476 4.22038206 -2.08831124 -0.75482216 - 24 Bq 0.4238 3.96876351 -3.04747920 -0.88399456 - 25 Bq 0.4238 5.18811453 -2.02699475 -0.51041528 - 26 Bq -0.8476 -3.27122692 2.66519173 2.54432719 - 27 Bq 0.4238 -2.45099367 3.11455837 2.19036730 - 28 Bq 0.4238 -3.96360224 3.35434451 2.75806862 - 29 Bq -0.8476 1.99430961 2.26377107 2.63981398 - 30 Bq 0.4238 1.99326829 3.24433719 2.44362675 - 31 Bq 0.4238 2.70870952 2.05782911 3.30855988 + 1 K 19.0000 0.25542960 0.44521477 0.15363024 Atomic Mass ----------- @@ -3674,13 +5113,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6681029631 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.2891597867 1.1530557067 2.3079735178 + 9.1711472704 15.9853443559 5.5160622038 @@ -3688,44 +5127,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.015219 0.060687 0.121472 -0.003225 -0.000129 -0.001564 - 2 Bq -0.455664 -4.775495 -0.879320 0.000000 0.000000 0.000000 - 3 Bq -1.155824 -5.942834 0.311332 0.000000 0.000000 0.000000 - 4 Bq -0.736835 -5.386980 -2.557887 0.000000 0.000000 0.000000 - 5 Bq 4.743228 -0.416059 -0.156107 0.000000 0.000000 0.000000 - 6 Bq 5.943315 -0.418841 1.196794 0.000000 0.000000 0.000000 - 7 Bq 5.627465 -0.418072 -1.733661 0.000000 0.000000 0.000000 - 8 Bq -0.215520 0.804990 -4.771746 0.000000 0.000000 0.000000 - 9 Bq 0.796076 2.040469 -5.620759 0.000000 0.000000 0.000000 - 10 Bq -1.724118 0.506212 -5.723282 0.000000 0.000000 0.000000 - 11 Bq 0.254255 -1.166129 4.912296 0.000000 0.000000 0.000000 - 12 Bq 1.392374 -2.464626 5.450022 0.000000 0.000000 0.000000 - 13 Bq 0.019917 0.022202 6.255245 0.000000 0.000000 0.000000 - 14 Bq -4.856062 0.776110 0.661110 0.000000 0.000000 0.000000 - 15 Bq -5.482918 1.194405 2.305080 0.000000 0.000000 0.000000 - 16 Bq -5.805101 1.666725 -0.594551 0.000000 0.000000 0.000000 - 17 Bq 0.607077 4.825661 0.757005 0.000000 0.000000 0.000000 - 18 Bq 0.600882 5.454218 2.452716 0.000000 0.000000 0.000000 - 19 Bq -0.036879 6.085670 -0.369163 0.000000 0.000000 0.000000 - 20 Bq -3.724313 -4.286724 -6.912036 -0.004242 -0.004927 -0.007973 - 21 Bq -4.134876 -6.055044 -7.436963 0.001489 0.002193 0.002710 - 22 Bq -5.296386 -3.424734 -6.314853 0.003043 0.001995 0.003685 - 23 Bq 7.975366 -3.946336 -1.426407 0.009121 -0.004594 -0.001776 - 24 Bq 7.499876 -5.758901 -1.670508 -0.003532 0.002748 0.000847 - 25 Bq 9.804115 -3.830465 -0.964545 -0.003495 0.001390 0.000388 - 26 Bq -6.181723 5.036482 4.808081 -0.006689 0.005368 0.005053 - 27 Bq -4.631706 5.885662 4.139194 0.003248 -0.004068 -0.002804 - 28 Bq -7.490122 6.338792 5.211994 0.002371 -0.001982 -0.001606 - 29 Bq 3.768699 4.277907 4.988525 0.007687 0.008645 0.009972 - 30 Bq 3.766731 6.130908 4.617785 -0.002650 -0.004292 -0.003178 - 31 Bq 5.118719 3.888733 6.252272 -0.003124 -0.002345 -0.003755 + 1 K 0.482692 0.841334 0.290319 -0.005147 0.000279 -0.001823 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5117030844475894 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -3736,56 +5142,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00698723 0.03187007 0.06548147 - 2 Bq 0.0000 -0.23597317 -2.52380826 -0.46393247 - 3 Bq 0.0000 -0.64602067 -3.21305809 0.05822145 - 4 Bq 0.0000 -0.44865322 -2.95122053 -1.29335093 - 5 Bq 0.0000 2.50453612 -0.21417421 -0.07965148 - 6 Bq 0.0000 3.23043426 -0.22183649 0.54393667 - 7 Bq 0.0000 3.07868478 -0.22146718 -0.84525527 - 8 Bq 0.0000 -0.11214838 0.42286880 -2.51987253 - 9 Bq 0.0000 0.32441315 1.07932847 -3.06238864 - 10 Bq 0.0000 -0.86222402 0.35682808 -3.11052827 - 11 Bq 0.0000 0.12947539 -0.61839114 2.59571275 - 12 Bq 0.0000 0.73970414 -1.23714710 2.99647569 - 13 Bq 0.0000 0.09318185 -0.06553367 3.37602066 - 14 Bq 0.0000 -2.56741956 0.40339164 0.34800390 - 15 Bq 0.0000 -2.98819052 0.71031506 1.15087302 - 16 Bq 0.0000 -3.13944810 0.93190128 -0.20815251 - 17 Bq 0.0000 0.32202299 2.54596088 0.39378844 - 18 Bq 0.0000 0.26362660 3.00325958 1.23242827 - 19 Bq 0.0000 -0.03361096 3.29989949 -0.07626487 - 20 Bq -0.8476 -1.97057170 -2.26817785 -3.65675534 - 21 Bq 0.4238 -2.19136908 -3.20406488 -3.93128164 - 22 Bq 0.4238 -2.80059328 -1.80806379 -3.34154126 - 23 Bq -0.8476 4.22477276 -2.09549509 -0.75629960 - 24 Bq 0.4238 3.96515472 -3.05200366 -0.88930485 - 25 Bq 0.4238 5.19301146 -2.04323195 -0.51179411 - 26 Bq -0.8476 -3.26750041 2.66604324 2.54003221 - 27 Bq 0.4238 -2.45634658 3.15587121 2.22050364 - 28 Bq 0.4238 -3.98535606 3.32316917 2.76996546 - 29 Bq -0.8476 1.99554757 2.26090074 2.63942006 - 30 Bq 0.4238 1.99680301 3.24049549 2.43844002 - 31 Bq 0.4238 2.70986965 2.05646337 3.30871055 + 1 K 19.0000 0.26350937 0.45523414 0.15667564 Atomic Mass ----------- @@ -3793,77 +5169,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6778243379 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.2508751025 1.1442884166 2.3510986196 + 9.4612496182 16.3450878171 5.6254066395 - Forming initial guess at 10.7s + Forming initial guess at 10.6s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5132926346238975 - Starting SCF solution at 10.7s + Starting SCF solution at 10.6s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5132926346238975 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5132926346238975 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5132926346238975 Final RHF results ------------------ - Total SCF energy = -593.045019371402 - One-electron energy = -811.843976585025 - Two-electron energy = 219.476781551559 - Nuclear repulsion energy = -0.677824337936 + Total SCF energy = -593.036375493415 + One-electron energy = -811.999506054380 + Two-electron energy = 219.476423195590 + Nuclear repulsion energy = -0.513292634624 - Time for solution = 0.2s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5132926346238975 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00698723 0.03187007 0.06548147 - 2 Bq 0.0000 -0.23597317 -2.52380826 -0.46393247 - 3 Bq 0.0000 -0.64602067 -3.21305809 0.05822145 - 4 Bq 0.0000 -0.44865322 -2.95122053 -1.29335093 - 5 Bq 0.0000 2.50453612 -0.21417421 -0.07965148 - 6 Bq 0.0000 3.23043426 -0.22183649 0.54393667 - 7 Bq 0.0000 3.07868478 -0.22146718 -0.84525527 - 8 Bq 0.0000 -0.11214838 0.42286880 -2.51987253 - 9 Bq 0.0000 0.32441315 1.07932847 -3.06238864 - 10 Bq 0.0000 -0.86222402 0.35682808 -3.11052827 - 11 Bq 0.0000 0.12947539 -0.61839114 2.59571275 - 12 Bq 0.0000 0.73970414 -1.23714710 2.99647569 - 13 Bq 0.0000 0.09318185 -0.06553367 3.37602066 - 14 Bq 0.0000 -2.56741956 0.40339164 0.34800390 - 15 Bq 0.0000 -2.98819052 0.71031506 1.15087302 - 16 Bq 0.0000 -3.13944810 0.93190128 -0.20815251 - 17 Bq 0.0000 0.32202299 2.54596088 0.39378844 - 18 Bq 0.0000 0.26362660 3.00325958 1.23242827 - 19 Bq 0.0000 -0.03361096 3.29989949 -0.07626487 - 20 Bq -0.8476 -1.97057170 -2.26817785 -3.65675534 - 21 Bq 0.4238 -2.19136908 -3.20406488 -3.93128164 - 22 Bq 0.4238 -2.80059328 -1.80806379 -3.34154126 - 23 Bq -0.8476 4.22477276 -2.09549509 -0.75629960 - 24 Bq 0.4238 3.96515472 -3.05200366 -0.88930485 - 25 Bq 0.4238 5.19301146 -2.04323195 -0.51179411 - 26 Bq -0.8476 -3.26750041 2.66604324 2.54003221 - 27 Bq 0.4238 -2.45634658 3.15587121 2.22050364 - 28 Bq 0.4238 -3.98535606 3.32316917 2.76996546 - 29 Bq -0.8476 1.99554757 2.26090074 2.63942006 - 30 Bq 0.4238 1.99680301 3.24049549 2.43844002 - 31 Bq 0.4238 2.70986965 2.05646337 3.30871055 + 1 K 19.0000 0.26350937 0.45523414 0.15667564 Atomic Mass ----------- @@ -3871,13 +5227,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6778243379 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.2508751025 1.1442884166 2.3510986196 + 9.4612496182 16.3450878171 5.6254066395 @@ -3885,44 +5241,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.013204 0.060226 0.123742 -0.003129 -0.000241 -0.001628 - 2 Bq -0.445925 -4.769306 -0.876705 0.000000 0.000000 0.000000 - 3 Bq -1.220802 -6.071799 0.110023 0.000000 0.000000 0.000000 - 4 Bq -0.847832 -5.576998 -2.444079 0.000000 0.000000 0.000000 - 5 Bq 4.732887 -0.404731 -0.150519 0.000000 0.000000 0.000000 - 6 Bq 6.104636 -0.419210 1.027891 0.000000 0.000000 0.000000 - 7 Bq 5.817871 -0.418512 -1.597301 0.000000 0.000000 0.000000 - 8 Bq -0.211930 0.799106 -4.761869 0.000000 0.000000 0.000000 - 9 Bq 0.613052 2.039635 -5.787075 0.000000 0.000000 0.000000 - 10 Bq -1.629367 0.674307 -5.878046 0.000000 0.000000 0.000000 - 11 Bq 0.244673 -1.168590 4.905186 0.000000 0.000000 0.000000 - 12 Bq 1.397838 -2.337869 5.662518 0.000000 0.000000 0.000000 - 13 Bq 0.176088 -0.123841 6.379754 0.000000 0.000000 0.000000 - 14 Bq -4.851719 0.762300 0.657632 0.000000 0.000000 0.000000 - 15 Bq -5.646861 1.342301 2.174835 0.000000 0.000000 0.000000 - 16 Bq -5.932697 1.761038 -0.393351 0.000000 0.000000 0.000000 - 17 Bq 0.608535 4.811168 0.744152 0.000000 0.000000 0.000000 - 18 Bq 0.498182 5.675338 2.328952 0.000000 0.000000 0.000000 - 19 Bq -0.063516 6.235906 -0.144120 0.000000 0.000000 0.000000 - 20 Bq -3.723841 -4.286235 -6.910266 -0.004241 -0.004928 -0.007976 - 21 Bq -4.141087 -6.054805 -7.429045 0.001492 0.002194 0.002710 - 22 Bq -5.292354 -3.416745 -6.314597 0.003045 0.001994 0.003693 - 23 Bq 7.983663 -3.959912 -1.429199 0.009085 -0.004585 -0.001772 - 24 Bq 7.493056 -5.767451 -1.680542 -0.003526 0.002748 0.000851 - 25 Bq 9.813369 -3.861149 -0.967151 -0.003477 0.001392 0.000388 - 26 Bq -6.174680 5.038091 4.799965 -0.006702 0.005388 0.005059 - 27 Bq -4.641822 5.963732 4.196143 0.003158 -0.004002 -0.002759 - 28 Bq -7.531231 6.279879 5.234476 0.002381 -0.001962 -0.001612 - 29 Bq 3.771038 4.272483 4.987781 0.007704 0.008643 0.009976 - 30 Bq 3.773411 6.123649 4.607983 -0.002663 -0.004299 -0.003178 - 31 Bq 5.120911 3.886152 6.252556 -0.003127 -0.002344 -0.003753 + 1 K 0.497961 0.860268 0.296074 -0.005160 0.000267 -0.001875 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5132926346238975 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -3933,56 +5256,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00758070 0.03200598 0.06481297 - 2 Bq 0.0000 -0.23876426 -2.52549069 -0.46466417 - 3 Bq 0.0000 -0.62776047 -3.17653731 0.11900483 - 4 Bq 0.0000 -0.41631407 -2.89602151 -1.32897429 - 5 Bq 0.0000 2.50743360 -0.21751040 -0.08128554 - 6 Bq 0.0000 3.18429983 -0.22173101 0.59523765 - 7 Bq 0.0000 3.02358001 -0.22133972 -0.88715601 - 8 Bq 0.0000 -0.11316677 0.42452708 -2.52263874 - 9 Bq 0.0000 0.37959528 1.08113322 -3.01447531 - 10 Bq 0.0000 -0.89202869 0.30694356 -3.06614331 - 11 Bq 0.0000 0.13222661 -0.61765804 2.59765863 - 12 Bq 0.0000 0.73951501 -1.27610079 2.93456098 - 13 Bq 0.0000 0.04689165 -0.02103149 3.34103181 - 14 Bq 0.0000 -2.56856401 0.40734715 0.34899573 - 15 Bq 0.0000 -2.94075193 0.66732120 1.19145579 - 16 Bq 0.0000 -3.10315847 0.90533488 -0.26911914 - 17 Bq 0.0000 0.32165972 2.55004119 0.39752757 - 18 Bq 0.0000 0.29386504 2.93908285 1.27144019 - 19 Bq 0.0000 -0.02680798 3.25769036 -0.14436902 - 20 Bq -0.8476 -1.97071067 -2.26832203 -3.65727663 - 21 Bq 0.4238 -2.18953993 -3.20413816 -3.93361465 - 22 Bq 0.4238 -2.80178256 -1.81041535 -3.34161584 - 23 Bq -0.8476 4.22232861 -2.09149620 -0.75547736 - 24 Bq 0.4238 3.96716018 -3.04949508 -0.88635071 - 25 Bq 0.4238 5.19029538 -2.03419355 -0.51102426 - 26 Bq -0.8476 -3.26958223 2.66554742 2.54242743 - 27 Bq 0.4238 -2.45309803 3.13304978 2.20361232 - 28 Bq 0.4238 -3.97339488 3.34069575 2.76338685 - 29 Bq -0.8476 1.99485854 2.26249809 2.63963933 - 30 Bq 0.4238 1.99483570 3.24263703 2.44132618 - 31 Bq 0.4238 2.70922423 2.05722347 3.30862694 + 1 K 19.0000 0.27165518 0.46470880 0.15967903 Atomic Mass ----------- @@ -3990,77 +5283,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6724418218 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.2721834244 1.1491680766 2.3270962392 + 9.7537230877 16.6852737366 5.7332427499 - Forming initial guess at 11.0s + Forming initial guess at 10.9s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5149102860422166 - Starting SCF solution at 11.0s + Starting SCF solution at 10.9s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5149102860422166 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5149102860422166 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5149102860422166 Final RHF results ------------------ - Total SCF energy = -593.044736178882 - One-electron energy = -811.849073661412 - Two-electron energy = 219.476779304331 - Nuclear repulsion energy = -0.672441821801 + Total SCF energy = -593.036461134873 + One-electron energy = -811.997961558733 + Two-electron energy = 219.476410709902 + Nuclear repulsion energy = -0.514910286042 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5149102860422166 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00758070 0.03200598 0.06481297 - 2 Bq 0.0000 -0.23876426 -2.52549069 -0.46466417 - 3 Bq 0.0000 -0.62776047 -3.17653731 0.11900483 - 4 Bq 0.0000 -0.41631407 -2.89602151 -1.32897429 - 5 Bq 0.0000 2.50743360 -0.21751040 -0.08128554 - 6 Bq 0.0000 3.18429983 -0.22173101 0.59523765 - 7 Bq 0.0000 3.02358001 -0.22133972 -0.88715601 - 8 Bq 0.0000 -0.11316677 0.42452708 -2.52263874 - 9 Bq 0.0000 0.37959528 1.08113322 -3.01447531 - 10 Bq 0.0000 -0.89202869 0.30694356 -3.06614331 - 11 Bq 0.0000 0.13222661 -0.61765804 2.59765863 - 12 Bq 0.0000 0.73951501 -1.27610079 2.93456098 - 13 Bq 0.0000 0.04689165 -0.02103149 3.34103181 - 14 Bq 0.0000 -2.56856401 0.40734715 0.34899573 - 15 Bq 0.0000 -2.94075193 0.66732120 1.19145579 - 16 Bq 0.0000 -3.10315847 0.90533488 -0.26911914 - 17 Bq 0.0000 0.32165972 2.55004119 0.39752757 - 18 Bq 0.0000 0.29386504 2.93908285 1.27144019 - 19 Bq 0.0000 -0.02680798 3.25769036 -0.14436902 - 20 Bq -0.8476 -1.97071067 -2.26832203 -3.65727663 - 21 Bq 0.4238 -2.18953993 -3.20413816 -3.93361465 - 22 Bq 0.4238 -2.80178256 -1.81041535 -3.34161584 - 23 Bq -0.8476 4.22232861 -2.09149620 -0.75547736 - 24 Bq 0.4238 3.96716018 -3.04949508 -0.88635071 - 25 Bq 0.4238 5.19029538 -2.03419355 -0.51102426 - 26 Bq -0.8476 -3.26958223 2.66554742 2.54242743 - 27 Bq 0.4238 -2.45309803 3.13304978 2.20361232 - 28 Bq 0.4238 -3.97339488 3.34069575 2.76338685 - 29 Bq -0.8476 1.99485854 2.26249809 2.63963933 - 30 Bq 0.4238 1.99483570 3.24263703 2.44132618 - 31 Bq 0.4238 2.70922423 2.05722347 3.30862694 + 1 K 19.0000 0.27165518 0.46470880 0.15967903 Atomic Mass ----------- @@ -4068,13 +5341,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6724418218 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.2721834244 1.1491680766 2.3270962392 + 9.7537230877 16.6852737366 5.7332427499 @@ -4082,44 +5355,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.014325 0.060483 0.122479 -0.003182 -0.000179 -0.001593 - 2 Bq -0.451199 -4.772485 -0.878088 0.000000 0.000000 0.000000 - 3 Bq -1.186295 -6.002785 0.224887 0.000000 0.000000 0.000000 - 4 Bq -0.786720 -5.472687 -2.511397 0.000000 0.000000 0.000000 - 5 Bq 4.738362 -0.411035 -0.153607 0.000000 0.000000 0.000000 - 6 Bq 6.017454 -0.419011 1.124836 0.000000 0.000000 0.000000 - 7 Bq 5.713738 -0.418271 -1.676482 0.000000 0.000000 0.000000 - 8 Bq -0.213854 0.802240 -4.767096 0.000000 0.000000 0.000000 - 9 Bq 0.717331 2.043046 -5.696532 0.000000 0.000000 0.000000 - 10 Bq -1.685690 0.580039 -5.794171 0.000000 0.000000 0.000000 - 11 Bq 0.249872 -1.167204 4.908863 0.000000 0.000000 0.000000 - 12 Bq 1.397481 -2.411481 5.545516 0.000000 0.000000 0.000000 - 13 Bq 0.088612 -0.039744 6.313635 0.000000 0.000000 0.000000 - 14 Bq -4.853882 0.769775 0.659506 0.000000 0.000000 0.000000 - 15 Bq -5.557215 1.261054 2.251525 0.000000 0.000000 0.000000 - 16 Bq -5.864119 1.710835 -0.508561 0.000000 0.000000 0.000000 - 17 Bq 0.607849 4.818879 0.751218 0.000000 0.000000 0.000000 - 18 Bq 0.555324 5.554061 2.402674 0.000000 0.000000 0.000000 - 19 Bq -0.050660 6.156142 -0.272818 0.000000 0.000000 0.000000 - 20 Bq -3.724103 -4.286507 -6.911251 -0.004241 -0.004927 -0.007974 - 21 Bq -4.137631 -6.054943 -7.433454 0.001490 0.002193 0.002710 - 22 Bq -5.294601 -3.421189 -6.314738 0.003044 0.001995 0.003689 - 23 Bq 7.979044 -3.952355 -1.427645 0.009105 -0.004590 -0.001774 - 24 Bq 7.496846 -5.762710 -1.674960 -0.003529 0.002748 0.000849 - 25 Bq 9.808236 -3.844068 -0.965696 -0.003487 0.001391 0.000388 - 26 Bq -6.178615 5.037154 4.804491 -0.006695 0.005377 0.005056 - 27 Bq -4.635683 5.920606 4.164223 0.003207 -0.004039 -0.002784 - 28 Bq -7.508628 6.313000 5.222044 0.002375 -0.001973 -0.001609 - 29 Bq 3.769736 4.275501 4.988195 0.007695 0.008644 0.009974 - 30 Bq 3.769693 6.127695 4.613438 -0.002656 -0.004295 -0.003178 - 31 Bq 5.119691 3.887589 6.252398 -0.003126 -0.002344 -0.003754 + 1 K 0.513354 0.878172 0.301750 -0.005173 0.000255 -0.001925 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5149102860422166 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -4130,56 +5370,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00690338 0.03184585 0.06554449 - 2 Bq 0.0000 -0.24073840 -2.53274808 -0.46636129 - 3 Bq 0.0000 -0.61915925 -3.15928250 0.15016243 - 4 Bq 0.0000 -0.40038814 -2.86904999 -1.34798592 - 5 Bq 0.0000 2.51456116 -0.21411992 -0.08067272 - 6 Bq 0.0000 3.16300697 -0.22157552 0.62311101 - 7 Bq 0.0000 2.99561222 -0.22116202 -0.90795096 - 8 Bq 0.0000 -0.11459383 0.42750230 -2.52888154 - 9 Bq 0.0000 0.40808466 1.08274685 -2.99073752 - 10 Bq 0.0000 -0.90775069 0.28157345 -3.04410574 - 11 Bq 0.0000 0.13384463 -0.61902032 2.60514335 - 12 Bq 0.0000 0.74014693 -1.29640255 2.90414179 - 13 Bq 0.0000 0.02361708 0.00209244 3.32480844 - 14 Bq 0.0000 -2.57570121 0.41000151 0.34998399 - 15 Bq 0.0000 -2.91693347 0.64557712 1.21248843 - 16 Bq 0.0000 -3.08537797 0.89232732 -0.30073900 - 17 Bq 0.0000 0.31845481 2.55659445 0.39681033 - 18 Bq 0.0000 0.30978800 2.90395524 1.28850244 - 19 Bq 0.0000 -0.02426624 3.23755364 -0.18171008 - 20 Bq -0.8476 -1.97057858 -2.26817827 -3.65671200 - 21 Bq 0.4238 -2.19155126 -3.20405147 -3.93114431 - 22 Bq 0.4238 -2.80051162 -1.80788108 -3.34153221 - 23 Bq -0.8476 4.22481463 -2.09566994 -0.75631267 - 24 Bq 0.4238 3.96508980 -3.05213649 -0.88941148 - 25 Bq 0.4238 5.19306514 -2.04353706 -0.51182620 - 26 Bq -0.8476 -3.26729540 2.66601782 2.53987242 - 27 Bq 0.4238 -2.45667131 3.15754065 2.22160462 - 28 Bq 0.4238 -3.98636438 3.32171024 2.77010653 - 29 Bq -0.8476 1.99556903 2.26080226 2.63939750 - 30 Bq 0.4238 1.99696008 3.24039360 2.43840179 - 31 Bq 0.4238 2.70987221 2.05627445 3.30868050 + 1 K 19.0000 0.27987401 0.47358667 0.16263591 Atomic Mass ----------- @@ -4187,77 +5397,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6782576660 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.2478644652 1.1434185921 2.3533612272 + 10.0488185128 17.0040317251 5.8394089260 - Forming initial guess at 11.3s + Forming initial guess at 11.1s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5165567615523294 - Starting SCF solution at 11.3s + Starting SCF solution at 11.1s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5165567615523294 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5165567615523294 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5165567615523294 Final RHF results ------------------ - Total SCF energy = -593.045042173634 - One-electron energy = -811.843567123731 - Two-electron energy = 219.476782616107 - Nuclear repulsion energy = -0.678257666010 + Total SCF energy = -593.036548289288 + One-electron energy = -811.996389814552 + Two-electron energy = 219.476398286817 + Nuclear repulsion energy = -0.516556761552 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5165567615523294 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00690338 0.03184585 0.06554449 - 2 Bq 0.0000 -0.24073840 -2.53274808 -0.46636129 - 3 Bq 0.0000 -0.61915925 -3.15928250 0.15016243 - 4 Bq 0.0000 -0.40038814 -2.86904999 -1.34798592 - 5 Bq 0.0000 2.51456116 -0.21411992 -0.08067272 - 6 Bq 0.0000 3.16300697 -0.22157552 0.62311101 - 7 Bq 0.0000 2.99561222 -0.22116202 -0.90795096 - 8 Bq 0.0000 -0.11459383 0.42750230 -2.52888154 - 9 Bq 0.0000 0.40808466 1.08274685 -2.99073752 - 10 Bq 0.0000 -0.90775069 0.28157345 -3.04410574 - 11 Bq 0.0000 0.13384463 -0.61902032 2.60514335 - 12 Bq 0.0000 0.74014693 -1.29640255 2.90414179 - 13 Bq 0.0000 0.02361708 0.00209244 3.32480844 - 14 Bq 0.0000 -2.57570121 0.41000151 0.34998399 - 15 Bq 0.0000 -2.91693347 0.64557712 1.21248843 - 16 Bq 0.0000 -3.08537797 0.89232732 -0.30073900 - 17 Bq 0.0000 0.31845481 2.55659445 0.39681033 - 18 Bq 0.0000 0.30978800 2.90395524 1.28850244 - 19 Bq 0.0000 -0.02426624 3.23755364 -0.18171008 - 20 Bq -0.8476 -1.97057858 -2.26817827 -3.65671200 - 21 Bq 0.4238 -2.19155126 -3.20405147 -3.93114431 - 22 Bq 0.4238 -2.80051162 -1.80788108 -3.34153221 - 23 Bq -0.8476 4.22481463 -2.09566994 -0.75631267 - 24 Bq 0.4238 3.96508980 -3.05213649 -0.88941148 - 25 Bq 0.4238 5.19306514 -2.04353706 -0.51182620 - 26 Bq -0.8476 -3.26729540 2.66601782 2.53987242 - 27 Bq 0.4238 -2.45667131 3.15754065 2.22160462 - 28 Bq 0.4238 -3.98636438 3.32171024 2.77010653 - 29 Bq -0.8476 1.99556903 2.26080226 2.63939750 - 30 Bq 0.4238 1.99696008 3.24039360 2.43840179 - 31 Bq 0.4238 2.70987221 2.05627445 3.30868050 + 1 K 19.0000 0.27987401 0.47358667 0.16263591 Atomic Mass ----------- @@ -4265,13 +5455,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6782576660 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.2478644652 1.1434185921 2.3533612272 + 10.0488185128 17.0040317251 5.8394089260 @@ -4279,44 +5469,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.013045 0.060180 0.123861 -0.003126 -0.000245 -0.001631 - 2 Bq -0.454930 -4.786200 -0.881295 0.000000 0.000000 0.000000 - 3 Bq -1.170041 -5.970178 0.283766 0.000000 0.000000 0.000000 - 4 Bq -0.756624 -5.421718 -2.547324 0.000000 0.000000 0.000000 - 5 Bq 4.751832 -0.404628 -0.152449 0.000000 0.000000 0.000000 - 6 Bq 5.977216 -0.418717 1.177509 0.000000 0.000000 0.000000 - 7 Bq 5.660886 -0.417936 -1.715779 0.000000 0.000000 0.000000 - 8 Bq -0.216551 0.807862 -4.778893 0.000000 0.000000 0.000000 - 9 Bq 0.771168 2.046095 -5.651674 0.000000 0.000000 0.000000 - 10 Bq -1.715400 0.532097 -5.752526 0.000000 0.000000 0.000000 - 11 Bq 0.252930 -1.169779 4.923007 0.000000 0.000000 0.000000 - 12 Bq 1.398675 -2.449846 5.488032 0.000000 0.000000 0.000000 - 13 Bq 0.044630 0.003954 6.282977 0.000000 0.000000 0.000000 - 14 Bq -4.867370 0.774791 0.661374 0.000000 0.000000 0.000000 - 15 Bq -5.512205 1.219964 2.291271 0.000000 0.000000 0.000000 - 16 Bq -5.830519 1.686254 -0.568314 0.000000 0.000000 0.000000 - 17 Bq 0.601792 4.831263 0.749863 0.000000 0.000000 0.000000 - 18 Bq 0.585414 5.487680 2.434917 0.000000 0.000000 0.000000 - 19 Bq -0.045857 6.118089 -0.343382 0.000000 0.000000 0.000000 - 20 Bq -3.723854 -4.286235 -6.910184 -0.004240 -0.004928 -0.007976 - 21 Bq -4.141431 -6.054779 -7.428786 0.001492 0.002194 0.002710 - 22 Bq -5.292200 -3.416400 -6.314580 0.003045 0.001994 0.003693 - 23 Bq 7.983742 -3.960242 -1.429224 0.009084 -0.004585 -0.001772 - 24 Bq 7.492933 -5.767702 -1.680744 -0.003525 0.002748 0.000852 - 25 Bq 9.813470 -3.861725 -0.967211 -0.003477 0.001392 0.000388 - 26 Bq -6.174293 5.038043 4.799663 -0.006702 0.005389 0.005060 - 27 Bq -4.642436 5.966887 4.198224 0.003154 -0.003999 -0.002757 - 28 Bq -7.533136 6.277122 5.234742 0.002382 -0.001961 -0.001612 - 29 Bq 3.771079 4.272297 4.987738 0.007705 0.008643 0.009976 - 30 Bq 3.773707 6.123456 4.607911 -0.002664 -0.004299 -0.003177 - 31 Bq 5.120916 3.885795 6.252500 -0.003127 -0.002344 -0.003753 + 1 K 0.528885 0.894949 0.307337 -0.005183 0.000242 -0.001975 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5165567615523294 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -4327,56 +5484,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00615056 0.03166851 0.06643211 - 2 Bq 0.0000 -0.23871763 -2.53342349 -0.46620246 - 3 Bq 0.0000 -0.63442320 -3.18877622 0.10806138 - 4 Bq 0.0000 -0.42507509 -2.91104579 -1.32557508 - 5 Bq 0.0000 2.51412375 -0.20995683 -0.07898209 - 6 Bq 0.0000 3.20003224 -0.22208524 0.58827469 - 7 Bq 0.0000 3.03802237 -0.22166961 -0.87975799 - 8 Bq 0.0000 -0.11409733 0.42690319 -2.52818156 - 9 Bq 0.0000 0.36975017 1.08421869 -3.02785848 - 10 Bq 0.0000 -0.88915606 0.31763347 -3.07881128 - 11 Bq 0.0000 0.13175643 -0.62014472 2.60565975 - 12 Bq 0.0000 0.74306324 -1.27047999 2.95093802 - 13 Bq 0.0000 0.05741281 -0.02783285 3.35364950 - 14 Bq 0.0000 -2.57686538 0.40708440 0.34934894 - 15 Bq 0.0000 -2.95301685 0.67837554 1.18646319 - 16 Bq 0.0000 -3.11411097 0.91423759 -0.25893701 - 17 Bq 0.0000 0.31779592 2.55481068 0.39307246 - 18 Bq 0.0000 0.28767960 2.95223400 1.26312805 - 19 Bq 0.0000 -0.03116669 3.27245109 -0.13519485 - 20 Bq -0.8476 -1.97044863 -2.26802549 -3.65603103 - 21 Bq 0.4238 -2.19402456 -3.20392536 -3.92825528 - 22 Bq 0.4238 -2.79900011 -1.80485032 -3.34143289 - 23 Bq -0.8476 4.22771786 -2.10065413 -0.75731262 - 24 Bq 0.4238 3.96289810 -3.05537885 -0.89285545 - 25 Bq 0.4238 5.19623795 -2.05430789 -0.51272830 - 26 Bq -0.8476 -3.26446229 2.66656694 2.53684863 - 27 Bq 0.4238 -2.46207318 3.18611636 2.24318096 - 28 Bq 0.4238 -4.00148211 3.29816701 2.77743901 - 29 Bq -0.8476 1.99636987 2.25879987 2.63908820 - 30 Bq 0.4238 1.99949742 3.23778290 2.43516931 - 31 Bq 0.4238 2.71056916 2.05494251 3.30868661 + 1 K 19.0000 0.28817416 0.48181507 0.16554206 Atomic Mass ----------- @@ -4384,77 +5511,171 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6851299445 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.2208346607 1.1370513213 2.3852313400 + 10.3468337339 17.2994706644 5.9437536213 + + + + Forming initial guess at 11.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5182328719814981 + + Starting SCF solution at 11.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5182328719814981 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5182328719814981 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5182328719814981 + + + Final RHF results + ------------------ + + Total SCF energy = -593.036636996359 + One-electron energy = -811.994790121840 + Two-electron energy = 219.476385997463 + Nuclear repulsion energy = -0.518232871981 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5182328719814981 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.28817416 0.48181507 0.16554206 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 10.3468337339 17.2994706644 5.9437536213 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.544570 0.910498 0.312829 -0.005193 0.000228 -0.002023 + + Bq nuclear interaction energy = -0.5182328719814981 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.29656516 0.48934115 0.16839360 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 10.6481108343 17.5696930005 6.0461373225 Forming initial guess at 11.6s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5199394583999775 Starting SCF solution at 11.6s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5199394583999775 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5199394583999775 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5199394583999775 Final RHF results ------------------ - Total SCF energy = -593.045403775228 - One-electron energy = -811.837057769773 - Two-electron energy = 219.476783939047 - Nuclear repulsion energy = -0.685129944501 + Total SCF energy = -593.036727297251 + One-electron energy = -811.993161756841 + Two-electron energy = 219.476373917990 + Nuclear repulsion energy = -0.519939458400 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5199394583999775 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00615056 0.03166851 0.06643211 - 2 Bq 0.0000 -0.23871763 -2.53342349 -0.46620246 - 3 Bq 0.0000 -0.63442320 -3.18877622 0.10806138 - 4 Bq 0.0000 -0.42507509 -2.91104579 -1.32557508 - 5 Bq 0.0000 2.51412375 -0.20995683 -0.07898209 - 6 Bq 0.0000 3.20003224 -0.22208524 0.58827469 - 7 Bq 0.0000 3.03802237 -0.22166961 -0.87975799 - 8 Bq 0.0000 -0.11409733 0.42690319 -2.52818156 - 9 Bq 0.0000 0.36975017 1.08421869 -3.02785848 - 10 Bq 0.0000 -0.88915606 0.31763347 -3.07881128 - 11 Bq 0.0000 0.13175643 -0.62014472 2.60565975 - 12 Bq 0.0000 0.74306324 -1.27047999 2.95093802 - 13 Bq 0.0000 0.05741281 -0.02783285 3.35364950 - 14 Bq 0.0000 -2.57686538 0.40708440 0.34934894 - 15 Bq 0.0000 -2.95301685 0.67837554 1.18646319 - 16 Bq 0.0000 -3.11411097 0.91423759 -0.25893701 - 17 Bq 0.0000 0.31779592 2.55481068 0.39307246 - 18 Bq 0.0000 0.28767960 2.95223400 1.26312805 - 19 Bq 0.0000 -0.03116669 3.27245109 -0.13519485 - 20 Bq -0.8476 -1.97044863 -2.26802549 -3.65603103 - 21 Bq 0.4238 -2.19402456 -3.20392536 -3.92825528 - 22 Bq 0.4238 -2.79900011 -1.80485032 -3.34143289 - 23 Bq -0.8476 4.22771786 -2.10065413 -0.75731262 - 24 Bq 0.4238 3.96289810 -3.05537885 -0.89285545 - 25 Bq 0.4238 5.19623795 -2.05430789 -0.51272830 - 26 Bq -0.8476 -3.26446229 2.66656694 2.53684863 - 27 Bq 0.4238 -2.46207318 3.18611636 2.24318096 - 28 Bq 0.4238 -4.00148211 3.29816701 2.77743901 - 29 Bq -0.8476 1.99636987 2.25879987 2.63908820 - 30 Bq 0.4238 1.99949742 3.23778290 2.43516931 - 31 Bq 0.4238 2.71056916 2.05494251 3.30868661 + 1 K 19.0000 0.29656516 0.48934115 0.16839360 Atomic Mass ----------- @@ -4462,13 +5683,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6851299445 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.2208346607 1.1370513213 2.3852313400 + 10.6481108343 17.5696930005 6.0461373225 @@ -4476,44 +5697,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.011623 0.059845 0.125538 -0.003062 -0.000326 -0.001676 - 2 Bq -0.451111 -4.787476 -0.880995 0.000000 0.000000 0.000000 - 3 Bq -1.198886 -6.025913 0.204206 0.000000 0.000000 0.000000 - 4 Bq -0.803275 -5.501079 -2.504974 0.000000 0.000000 0.000000 - 5 Bq 4.751005 -0.396761 -0.149255 0.000000 0.000000 0.000000 - 6 Bq 6.047184 -0.419680 1.111678 0.000000 0.000000 0.000000 - 7 Bq 5.741030 -0.418895 -1.662502 0.000000 0.000000 0.000000 - 8 Bq -0.215613 0.806730 -4.777570 0.000000 0.000000 0.000000 - 9 Bq 0.698727 2.048876 -5.721823 0.000000 0.000000 0.000000 - 10 Bq -1.680261 0.600240 -5.818110 0.000000 0.000000 0.000000 - 11 Bq 0.248984 -1.171904 4.923983 0.000000 0.000000 0.000000 - 12 Bq 1.404186 -2.400859 5.576464 0.000000 0.000000 0.000000 - 13 Bq 0.108494 -0.052596 6.337479 0.000000 0.000000 0.000000 - 14 Bq -4.869569 0.769278 0.660174 0.000000 0.000000 0.000000 - 15 Bq -5.580393 1.281944 2.242090 0.000000 0.000000 0.000000 - 16 Bq -5.884816 1.727659 -0.489320 0.000000 0.000000 0.000000 - 17 Bq 0.600547 4.827892 0.742799 0.000000 0.000000 0.000000 - 18 Bq 0.543636 5.578913 2.386966 0.000000 0.000000 0.000000 - 19 Bq -0.058896 6.184036 -0.255481 0.000000 0.000000 0.000000 - 20 Bq -3.723608 -4.285947 -6.908897 -0.004239 -0.004928 -0.007979 - 21 Bq -4.146105 -6.054541 -7.423326 0.001494 0.002195 0.002710 - 22 Bq -5.289343 -3.410673 -6.314393 0.003046 0.001993 0.003699 - 23 Bq 7.989228 -3.969661 -1.431113 0.009060 -0.004579 -0.001770 - 24 Bq 7.488792 -5.773829 -1.687252 -0.003521 0.002749 0.000855 - 25 Bq 9.819466 -3.882079 -0.968916 -0.003465 0.001393 0.000387 - 26 Bq -6.168939 5.039081 4.793949 -0.006712 0.005404 0.005064 - 27 Bq -4.652644 6.020887 4.238997 0.003094 -0.003951 -0.002725 - 28 Bq -7.561705 6.232632 5.248599 0.002391 -0.001948 -0.001616 - 29 Bq 3.772592 4.268513 4.987154 0.007717 0.008643 0.009980 - 30 Bq 3.778502 6.118523 4.601803 -0.002673 -0.004303 -0.003177 - 31 Bq 5.122233 3.883278 6.252511 -0.003130 -0.002343 -0.003753 + 1 K 0.560427 0.924721 0.318218 -0.005201 0.000213 -0.002069 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5199394583999775 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -4524,56 +5712,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00521408 0.03144102 0.06751887 - 2 Bq 0.0000 -0.24310625 -2.54639260 -0.46936462 - 3 Bq 0.0000 -0.61241522 -3.14607099 0.17859062 - 4 Bq 0.0000 -0.38678485 -2.84674174 -1.36658024 - 5 Bq 0.0000 2.52745714 -0.20544106 -0.07854001 - 6 Bq 0.0000 3.14718585 -0.22093837 0.65053148 - 7 Bq 0.0000 2.97113889 -0.22045242 -0.92634315 - 8 Bq 0.0000 -0.11692761 0.43263895 -2.53975661 - 9 Bq 0.0000 0.43431662 1.08548485 -2.97076847 - 10 Bq 0.0000 -0.92294697 0.25890215 -3.02555216 - 11 Bq 0.0000 0.13553029 -0.62219763 2.61914418 - 12 Bq 0.0000 0.74183494 -1.31564349 2.87871461 - 13 Bq 0.0000 0.00300377 0.02354426 3.31290432 - 14 Bq 0.0000 -2.58945825 0.41305363 0.35137604 - 15 Bq 0.0000 -2.89662998 0.62634253 1.23228614 - 16 Bq 0.0000 -3.07104712 0.88154317 -0.33012137 - 17 Bq 0.0000 0.31214014 2.56758943 0.39315558 - 18 Bq 0.0000 0.32444211 2.87011637 1.30099683 - 19 Bq 0.0000 -0.02367749 3.22226880 -0.21878432 - 20 Bq -0.8476 -1.97033146 -2.26787038 -3.65520906 - 21 Bq 0.4238 -2.19706861 -3.20374157 -3.92490516 - 22 Bq 0.4238 -2.79720690 -1.80123537 -3.34131518 - 23 Bq -0.8476 4.23094481 -2.10641234 -0.75843134 - 24 Bq 0.4238 3.96052331 -3.05916628 -0.89675219 - 25 Bq 0.4238 5.19973128 -2.06646393 -0.51377368 - 26 Bq -0.8476 -3.26094584 2.66719399 2.53328032 - 27 Bq 0.4238 -2.47015526 3.21923081 2.26888279 - 28 Bq 0.4238 -4.01891845 3.26884842 2.78525238 - 29 Bq -0.8476 1.99726080 2.25644746 2.63870181 - 30 Bq 0.4238 2.00251471 3.23476529 2.43165836 - 31 Bq 0.4238 2.71130051 2.05310781 3.30862766 + 1 K 19.0000 0.30505758 0.49611232 0.17118700 Atomic Mass ----------- @@ -4581,77 +5739,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6932116731 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1872102959 1.1288833904 2.4242510910 + 10.9530294658 17.8128107112 6.1464339126 Forming initial guess at 12.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5216773695909684 Starting SCF solution at 12.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5216773695909684 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5216773695909684 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5216773695909684 Final RHF results ------------------ - Total SCF energy = -593.045829048184 - One-electron energy = -811.829403056190 - Two-electron energy = 219.476785681135 - Nuclear repulsion energy = -0.693211673128 + Total SCF energy = -593.036819233339 + One-electron energy = -811.991503992303 + Two-electron energy = 219.476362128555 + Nuclear repulsion energy = -0.521677369591 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5216773695909684 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00521408 0.03144102 0.06751887 - 2 Bq 0.0000 -0.24310625 -2.54639260 -0.46936462 - 3 Bq 0.0000 -0.61241522 -3.14607099 0.17859062 - 4 Bq 0.0000 -0.38678485 -2.84674174 -1.36658024 - 5 Bq 0.0000 2.52745714 -0.20544106 -0.07854001 - 6 Bq 0.0000 3.14718585 -0.22093837 0.65053148 - 7 Bq 0.0000 2.97113889 -0.22045242 -0.92634315 - 8 Bq 0.0000 -0.11692761 0.43263895 -2.53975661 - 9 Bq 0.0000 0.43431662 1.08548485 -2.97076847 - 10 Bq 0.0000 -0.92294697 0.25890215 -3.02555216 - 11 Bq 0.0000 0.13553029 -0.62219763 2.61914418 - 12 Bq 0.0000 0.74183494 -1.31564349 2.87871461 - 13 Bq 0.0000 0.00300377 0.02354426 3.31290432 - 14 Bq 0.0000 -2.58945825 0.41305363 0.35137604 - 15 Bq 0.0000 -2.89662998 0.62634253 1.23228614 - 16 Bq 0.0000 -3.07104712 0.88154317 -0.33012137 - 17 Bq 0.0000 0.31214014 2.56758943 0.39315558 - 18 Bq 0.0000 0.32444211 2.87011637 1.30099683 - 19 Bq 0.0000 -0.02367749 3.22226880 -0.21878432 - 20 Bq -0.8476 -1.97033146 -2.26787038 -3.65520906 - 21 Bq 0.4238 -2.19706861 -3.20374157 -3.92490516 - 22 Bq 0.4238 -2.79720690 -1.80123537 -3.34131518 - 23 Bq -0.8476 4.23094481 -2.10641234 -0.75843134 - 24 Bq 0.4238 3.96052331 -3.05916628 -0.89675219 - 25 Bq 0.4238 5.19973128 -2.06646393 -0.51377368 - 26 Bq -0.8476 -3.26094584 2.66719399 2.53328032 - 27 Bq 0.4238 -2.47015526 3.21923081 2.26888279 - 28 Bq 0.4238 -4.01891845 3.26884842 2.78525238 - 29 Bq -0.8476 1.99726080 2.25644746 2.63870181 - 30 Bq 0.4238 2.00251471 3.23476529 2.43165836 - 31 Bq 0.4238 2.71130051 2.05310781 3.30862766 + 1 K 19.0000 0.30505758 0.49611232 0.17118700 Atomic Mass ----------- @@ -4659,13 +5797,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6932116731 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1872102959 1.1288833904 2.4242510910 + 10.9530294658 17.8128107112 6.1464339126 @@ -4673,44 +5811,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.009853 0.059415 0.127592 -0.002991 -0.000422 -0.001728 - 2 Bq -0.459404 -4.811984 -0.886971 0.000000 0.000000 0.000000 - 3 Bq -1.157297 -5.945212 0.337487 0.000000 0.000000 0.000000 - 4 Bq -0.730917 -5.379562 -2.582462 0.000000 0.000000 0.000000 - 5 Bq 4.776201 -0.388227 -0.148419 0.000000 0.000000 0.000000 - 6 Bq 5.947319 -0.417513 1.229326 0.000000 0.000000 0.000000 - 7 Bq 5.614638 -0.416595 -1.750535 0.000000 0.000000 0.000000 - 8 Bq -0.220961 0.817569 -4.799444 0.000000 0.000000 0.000000 - 9 Bq 0.820739 2.051269 -5.613938 0.000000 0.000000 0.000000 - 10 Bq -1.744117 0.489254 -5.717465 0.000000 0.000000 0.000000 - 11 Bq 0.256115 -1.175783 4.949465 0.000000 0.000000 0.000000 - 12 Bq 1.401865 -2.486206 5.439982 0.000000 0.000000 0.000000 - 13 Bq 0.005676 0.044492 6.260481 0.000000 0.000000 0.000000 - 14 Bq -4.893367 0.780558 0.664004 0.000000 0.000000 0.000000 - 15 Bq -5.473837 1.183616 2.328683 0.000000 0.000000 0.000000 - 16 Bq -5.803438 1.665875 -0.623839 0.000000 0.000000 0.000000 - 17 Bq 0.589859 4.852040 0.742956 0.000000 0.000000 0.000000 - 18 Bq 0.613107 5.423733 2.458528 0.000000 0.000000 0.000000 - 19 Bq -0.044744 6.089205 -0.413442 0.000000 0.000000 0.000000 - 20 Bq -3.723387 -4.285654 -6.907344 -0.004238 -0.004929 -0.007981 - 21 Bq -4.151858 -6.054194 -7.416995 0.001496 0.002196 0.002710 - 22 Bq -5.285955 -3.403841 -6.314170 0.003047 0.001992 0.003706 - 23 Bq 7.995326 -3.980542 -1.433227 0.009032 -0.004572 -0.001768 - 24 Bq 7.484304 -5.780986 -1.694616 -0.003515 0.002748 0.000858 - 25 Bq 9.826067 -3.905051 -0.970891 -0.003452 0.001395 0.000387 - 26 Bq -6.162294 5.040266 4.787206 -0.006723 0.005422 0.005070 - 27 Bq -4.667917 6.083464 4.287567 0.003025 -0.003893 -0.002687 - 28 Bq -7.594655 6.177228 5.263364 0.002403 -0.001932 -0.001621 - 29 Bq 3.774276 4.264067 4.986423 0.007732 0.008643 0.009983 - 30 Bq 3.784204 6.112820 4.595168 -0.002683 -0.004307 -0.003177 - 31 Bq 5.123615 3.879811 6.252400 -0.003133 -0.002341 -0.003753 + 1 K 0.576475 0.937516 0.323497 -0.005207 0.000197 -0.002114 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5216773695909684 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -4721,56 +5826,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00426222 0.03122618 0.06883991 - 2 Bq 0.0000 -0.23396215 -2.53618648 -0.46606642 - 3 Bq 0.0000 -0.66877480 -3.25414515 -0.00636836 - 4 Bq 0.0000 -0.48611735 -3.01182754 -1.25728891 - 5 Bq 0.0000 2.51425571 -0.19915799 -0.07478218 - 6 Bq 0.0000 3.28552071 -0.22531857 0.49118154 - 7 Bq 0.0000 3.13974478 -0.22487065 -0.79862741 - 8 Bq 0.0000 -0.11314401 0.42599393 -2.52725449 - 9 Bq 0.0000 0.26587507 1.07914516 -3.11512097 - 10 Bq 0.0000 -0.83158348 0.41069114 -3.15928321 - 11 Bq 0.0000 0.12679683 -0.62317721 2.60812059 - 12 Bq 0.0000 0.74331807 -1.19543131 3.06449304 - 13 Bq 0.0000 0.14506251 -0.11091644 3.41626967 - 14 Bq 0.0000 -2.58095296 0.40020989 0.34789712 - 15 Bq 0.0000 -3.03803095 0.75894835 1.10831505 - 16 Bq 0.0000 -3.17806054 0.96369034 -0.14383678 - 17 Bq 0.0000 0.31554267 2.55165734 0.38372261 - 18 Bq 0.0000 0.23193680 3.06952567 1.18414216 - 19 Bq 0.0000 -0.04212809 3.34887828 -0.00660980 - 20 Bq -0.8476 -1.97024471 -2.26772584 -3.65421871 - 21 Bq 0.4238 -2.20082079 -3.20347655 -3.92106329 - 22 Bq 0.4238 -2.79508764 -1.79694017 -3.34117604 - 23 Bq -0.8476 4.23473437 -2.11335099 -0.75980194 - 24 Bq 0.4238 3.95824968 -3.06393425 -0.90104036 - 25 Bq 0.4238 5.20372752 -2.08033378 -0.51492907 - 26 Bq -0.8476 -3.25658707 2.66791721 2.52911915 - 27 Bq 0.4238 -2.48214180 3.25729093 2.29917637 - 28 Bq 0.4238 -4.03872443 3.23223395 2.79333179 - 29 Bq -0.8476 1.99823236 2.25367576 2.63819833 - 30 Bq 0.4238 2.00605205 3.23128279 2.42790374 - 31 Bq 0.4238 2.71202415 2.05061951 3.30847431 + 1 K 19.0000 0.31366271 0.50207679 0.17391915 Atomic Mass ----------- @@ -4778,77 +5853,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7026124006 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1530340139 1.1211695349 2.4716826357 + 11.2619949202 18.0269636283 6.2445312193 Forming initial guess at 12.3s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5234473772136106 Starting SCF solution at 12.3s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5234473772136106 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5234473772136106 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5234473772136106 Final RHF results ------------------ - Total SCF energy = -593.046323774624 - One-electron energy = -811.820497673802 - Two-electron energy = 219.476786299737 - Nuclear repulsion energy = -0.702612400559 + Total SCF energy = -593.036912841833 + One-electron energy = -811.989816177362 + Two-electron energy = 219.476350712742 + Nuclear repulsion energy = -0.523447377214 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5234473772136106 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00426222 0.03122618 0.06883991 - 2 Bq 0.0000 -0.23396215 -2.53618648 -0.46606642 - 3 Bq 0.0000 -0.66877480 -3.25414515 -0.00636836 - 4 Bq 0.0000 -0.48611735 -3.01182754 -1.25728891 - 5 Bq 0.0000 2.51425571 -0.19915799 -0.07478218 - 6 Bq 0.0000 3.28552071 -0.22531857 0.49118154 - 7 Bq 0.0000 3.13974478 -0.22487065 -0.79862741 - 8 Bq 0.0000 -0.11314401 0.42599393 -2.52725449 - 9 Bq 0.0000 0.26587507 1.07914516 -3.11512097 - 10 Bq 0.0000 -0.83158348 0.41069114 -3.15928321 - 11 Bq 0.0000 0.12679683 -0.62317721 2.60812059 - 12 Bq 0.0000 0.74331807 -1.19543131 3.06449304 - 13 Bq 0.0000 0.14506251 -0.11091644 3.41626967 - 14 Bq 0.0000 -2.58095296 0.40020989 0.34789712 - 15 Bq 0.0000 -3.03803095 0.75894835 1.10831505 - 16 Bq 0.0000 -3.17806054 0.96369034 -0.14383678 - 17 Bq 0.0000 0.31554267 2.55165734 0.38372261 - 18 Bq 0.0000 0.23193680 3.06952567 1.18414216 - 19 Bq 0.0000 -0.04212809 3.34887828 -0.00660980 - 20 Bq -0.8476 -1.97024471 -2.26772584 -3.65421871 - 21 Bq 0.4238 -2.20082079 -3.20347655 -3.92106329 - 22 Bq 0.4238 -2.79508764 -1.79694017 -3.34117604 - 23 Bq -0.8476 4.23473437 -2.11335099 -0.75980194 - 24 Bq 0.4238 3.95824968 -3.06393425 -0.90104036 - 25 Bq 0.4238 5.20372752 -2.08033378 -0.51492907 - 26 Bq -0.8476 -3.25658707 2.66791721 2.52911915 - 27 Bq 0.4238 -2.48214180 3.25729093 2.29917637 - 28 Bq 0.4238 -4.03872443 3.23223395 2.79333179 - 29 Bq -0.8476 1.99823236 2.25367576 2.63819833 - 30 Bq 0.4238 2.00605205 3.23128279 2.42790374 - 31 Bq 0.4238 2.71202415 2.05061951 3.30847431 + 1 K 19.0000 0.31366271 0.50207679 0.17391915 Atomic Mass ----------- @@ -4856,13 +5911,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7026124006 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1530340139 1.1211695349 2.4716826357 + 11.2619949202 18.0269636283 6.2445312193 @@ -4870,44 +5925,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.008054 0.059009 0.130089 -0.002914 -0.000537 -0.001789 - 2 Bq -0.442124 -4.792698 -0.880738 0.000000 0.000000 0.000000 - 3 Bq -1.263801 -6.149443 -0.012034 0.000000 0.000000 0.000000 - 4 Bq -0.918629 -5.691529 -2.375932 0.000000 0.000000 0.000000 - 5 Bq 4.751254 -0.376354 -0.141318 0.000000 0.000000 0.000000 - 6 Bq 6.208734 -0.425790 0.928199 0.000000 0.000000 0.000000 - 7 Bq 5.933257 -0.424944 -1.509187 0.000000 0.000000 0.000000 - 8 Bq -0.213811 0.805012 -4.775818 0.000000 0.000000 0.000000 - 9 Bq 0.502431 2.039289 -5.886725 0.000000 0.000000 0.000000 - 10 Bq -1.571465 0.776094 -5.970180 0.000000 0.000000 0.000000 - 11 Bq 0.239611 -1.177634 4.928633 0.000000 0.000000 0.000000 - 12 Bq 1.404667 -2.259038 5.791052 0.000000 0.000000 0.000000 - 13 Bq 0.274128 -0.209602 6.455814 0.000000 0.000000 0.000000 - 14 Bq -4.877294 0.756287 0.657430 0.000000 0.000000 0.000000 - 15 Bq -5.741046 1.434204 2.094412 0.000000 0.000000 0.000000 - 16 Bq -6.005664 1.821111 -0.271812 0.000000 0.000000 0.000000 - 17 Bq 0.596289 4.821933 0.725131 0.000000 0.000000 0.000000 - 18 Bq 0.438297 5.800562 2.237704 0.000000 0.000000 0.000000 - 19 Bq -0.079611 6.328462 -0.012491 0.000000 0.000000 0.000000 - 20 Bq -3.723223 -4.285380 -6.905472 -0.004237 -0.004929 -0.007983 - 21 Bq -4.158948 -6.053693 -7.409735 0.001498 0.002197 0.002710 - 22 Bq -5.281950 -3.395725 -6.313907 0.003049 0.001990 0.003713 - 23 Bq 8.002488 -3.993654 -1.435817 0.008999 -0.004564 -0.001765 - 24 Bq 7.480007 -5.789996 -1.702719 -0.003508 0.002748 0.000862 - 25 Bq 9.833619 -3.931261 -0.973075 -0.003437 0.001396 0.000387 - 26 Bq -6.154057 5.041632 4.779342 -0.006737 0.005444 0.005077 - 27 Bq -4.690568 6.155387 4.344813 0.002949 -0.003823 -0.002641 - 28 Bq -7.632083 6.108036 5.278632 0.002419 -0.001914 -0.001629 - 29 Bq 3.776112 4.258830 4.985472 0.007750 0.008644 0.009989 - 30 Bq 3.790889 6.106239 4.588073 -0.002695 -0.004311 -0.003176 - 31 Bq 5.124983 3.875109 6.252110 -0.003137 -0.002340 -0.003754 + 1 K 0.592737 0.948788 0.328660 -0.005211 0.000180 -0.002156 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5234473772136106 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -4918,56 +5940,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00498068 0.03138834 0.06784279 - 2 Bq 0.0000 -0.24069507 -2.54359348 -0.46847374 - 3 Bq 0.0000 -0.62816623 -3.17570736 0.13662750 - 4 Bq 0.0000 -0.41189282 -2.88879200 -1.34447506 - 5 Bq 0.0000 2.52389942 -0.20389126 -0.07758821 - 6 Bq 0.0000 3.18410032 -0.22208728 0.61498172 - 7 Bq 0.0000 3.01457725 -0.22160669 -0.89903232 - 8 Bq 0.0000 -0.11591560 0.43085000 -2.53638625 - 9 Bq 0.0000 0.39592694 1.08737948 -3.00844097 - 10 Bq 0.0000 -0.90479448 0.29520488 -3.06090461 - 11 Bq 0.0000 0.13323339 -0.62242261 2.61612774 - 12 Bq 0.0000 0.74535806 -1.28978091 2.92562028 - 13 Bq 0.0000 0.03714466 -0.00605363 3.34187235 - 14 Bq 0.0000 -2.58709061 0.40966040 0.35045277 - 15 Bq 0.0000 -2.93304159 0.66006576 1.20687819 - 16 Bq 0.0000 -3.10002524 0.90434958 -0.28831924 - 17 Bq 0.0000 0.31311350 2.56327705 0.39073066 - 18 Bq 0.0000 0.30184030 2.92099315 1.27828997 - 19 Bq 0.0000 -0.03048944 3.25777373 -0.17092793 - 20 Bq -0.8476 -1.97031008 -2.26783489 -3.65496623 - 21 Bq 0.4238 -2.19798885 -3.20367857 -3.92396376 - 22 Bq 0.4238 -2.79668876 -1.80018102 -3.34128038 - 23 Bq -0.8476 4.23187384 -2.10811347 -0.75876744 - 24 Bq 0.4238 3.95996435 -3.06033957 -0.89780433 - 25 Bq 0.4238 5.20071532 -2.06986439 -0.51405591 - 26 Bq -0.8476 -3.25988053 2.66735424 2.53226117 - 27 Bq 0.4238 -2.47290184 3.22871112 2.27624641 - 28 Bq 0.4238 -4.02391242 3.25999379 2.78727916 - 29 Bq -0.8476 1.99749902 2.25576774 2.63857837 - 30 Bq 0.4238 2.00338211 3.23391289 2.43073743 - 31 Bq 0.4238 2.71147800 2.05249771 3.30859009 + 1 K 19.0000 0.32239204 0.50718413 0.17658730 Atomic Mass ----------- @@ -4975,77 +5967,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6955487832 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1788302401 1.1269919460 2.4358813494 + 11.5754197956 18.2103415618 6.3403306106 - Forming initial guess at 12.6s + Forming initial guess at 12.5s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5252501237630942 - Starting SCF solution at 12.6s + Starting SCF solution at 12.5s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5252501237630942 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5252501237630942 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5252501237630942 Final RHF results ------------------ - Total SCF energy = -593.045952038253 - One-electron energy = -811.827188842728 - Two-electron energy = 219.476785587686 - Nuclear repulsion energy = -0.695548783210 + Total SCF energy = -593.037008153063 + One-electron energy = -811.988097786287 + Two-electron energy = 219.476339756987 + Nuclear repulsion energy = -0.525250123763 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5252501237630942 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00498068 0.03138834 0.06784279 - 2 Bq 0.0000 -0.24069507 -2.54359348 -0.46847374 - 3 Bq 0.0000 -0.62816623 -3.17570736 0.13662750 - 4 Bq 0.0000 -0.41189282 -2.88879200 -1.34447506 - 5 Bq 0.0000 2.52389942 -0.20389126 -0.07758821 - 6 Bq 0.0000 3.18410032 -0.22208728 0.61498172 - 7 Bq 0.0000 3.01457725 -0.22160669 -0.89903232 - 8 Bq 0.0000 -0.11591560 0.43085000 -2.53638625 - 9 Bq 0.0000 0.39592694 1.08737948 -3.00844097 - 10 Bq 0.0000 -0.90479448 0.29520488 -3.06090461 - 11 Bq 0.0000 0.13323339 -0.62242261 2.61612774 - 12 Bq 0.0000 0.74535806 -1.28978091 2.92562028 - 13 Bq 0.0000 0.03714466 -0.00605363 3.34187235 - 14 Bq 0.0000 -2.58709061 0.40966040 0.35045277 - 15 Bq 0.0000 -2.93304159 0.66006576 1.20687819 - 16 Bq 0.0000 -3.10002524 0.90434958 -0.28831924 - 17 Bq 0.0000 0.31311350 2.56327705 0.39073066 - 18 Bq 0.0000 0.30184030 2.92099315 1.27828997 - 19 Bq 0.0000 -0.03048944 3.25777373 -0.17092793 - 20 Bq -0.8476 -1.97031008 -2.26783489 -3.65496623 - 21 Bq 0.4238 -2.19798885 -3.20367857 -3.92396376 - 22 Bq 0.4238 -2.79668876 -1.80018102 -3.34128038 - 23 Bq -0.8476 4.23187384 -2.10811347 -0.75876744 - 24 Bq 0.4238 3.95996435 -3.06033957 -0.89780433 - 25 Bq 0.4238 5.20071532 -2.06986439 -0.51405591 - 26 Bq -0.8476 -3.25988053 2.66735424 2.53226117 - 27 Bq 0.4238 -2.47290184 3.22871112 2.27624641 - 28 Bq 0.4238 -4.02391242 3.25999379 2.78727916 - 29 Bq -0.8476 1.99749902 2.25576774 2.63857837 - 30 Bq 0.4238 2.00338211 3.23391289 2.43073743 - 31 Bq 0.4238 2.71147800 2.05249771 3.30859009 + 1 K 19.0000 0.32239204 0.50718413 0.17658730 Atomic Mass ----------- @@ -5053,13 +6025,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6955487832 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1788302401 1.1269919460 2.4358813494 + 11.5754197956 18.2103415618 6.3403306106 @@ -5067,44 +6039,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.009412 0.059315 0.128204 -0.002971 -0.000450 -0.001743 - 2 Bq -0.454848 -4.806695 -0.885287 0.000000 0.000000 0.000000 - 3 Bq -1.187062 -6.001217 0.258189 0.000000 0.000000 0.000000 - 4 Bq -0.778365 -5.459025 -2.540689 0.000000 0.000000 0.000000 - 5 Bq 4.769478 -0.385299 -0.146620 0.000000 0.000000 0.000000 - 6 Bq 6.017077 -0.419684 1.162147 0.000000 0.000000 0.000000 - 7 Bq 5.696725 -0.418776 -1.698925 0.000000 0.000000 0.000000 - 8 Bq -0.219049 0.814188 -4.793075 0.000000 0.000000 0.000000 - 9 Bq 0.748193 2.054849 -5.685129 0.000000 0.000000 0.000000 - 10 Bq -1.709814 0.557856 -5.784271 0.000000 0.000000 0.000000 - 11 Bq 0.251775 -1.176208 4.943765 0.000000 0.000000 0.000000 - 12 Bq 1.408523 -2.437333 5.528621 0.000000 0.000000 0.000000 - 13 Bq 0.070193 -0.011440 6.315223 0.000000 0.000000 0.000000 - 14 Bq -4.888892 0.774146 0.662260 0.000000 0.000000 0.000000 - 15 Bq -5.542645 1.247343 2.280669 0.000000 0.000000 0.000000 - 16 Bq -5.858198 1.708973 -0.544844 0.000000 0.000000 0.000000 - 17 Bq 0.591699 4.843891 0.738374 0.000000 0.000000 0.000000 - 18 Bq 0.570395 5.519877 2.415618 0.000000 0.000000 0.000000 - 19 Bq -0.057617 6.156300 -0.323007 0.000000 0.000000 0.000000 - 20 Bq -3.723346 -4.285587 -6.906885 -0.004238 -0.004929 -0.007982 - 21 Bq -4.153597 -6.054075 -7.415216 0.001496 0.002196 0.002710 - 22 Bq -5.284975 -3.401849 -6.314104 0.003048 0.001991 0.003707 - 23 Bq 7.997082 -3.983757 -1.433863 0.009023 -0.004570 -0.001767 - 24 Bq 7.483248 -5.783203 -1.696604 -0.003514 0.002748 0.000859 - 25 Bq 9.827927 -3.911477 -0.971425 -0.003448 0.001395 0.000387 - 26 Bq -6.160281 5.040569 4.785280 -0.006726 0.005427 0.005072 - 27 Bq -4.673107 6.101379 4.301482 0.003006 -0.003876 -0.002675 - 28 Bq -7.604092 6.160495 5.267194 0.002407 -0.001928 -0.001623 - 29 Bq 3.774726 4.262783 4.986190 0.007736 0.008643 0.009985 - 30 Bq 3.785843 6.111209 4.593428 -0.002686 -0.004308 -0.003177 - 31 Bq 5.123950 3.878658 6.252329 -0.003134 -0.002341 -0.003753 + 1 K 0.609233 0.958439 0.333702 -0.005214 0.000162 -0.002196 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5252501237630942 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -5115,56 +6054,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00437142 0.03124480 0.06864266 - 2 Bq 0.0000 -0.24021636 -2.54632707 -0.46894251 - 3 Bq 0.0000 -0.63380760 -3.18614713 0.12398687 - 4 Bq 0.0000 -0.42023817 -2.90282069 -1.33862834 - 5 Bq 0.0000 2.52611096 -0.20052956 -0.07649195 - 6 Bq 0.0000 3.19737244 -0.22252728 0.60525075 - 7 Bq 0.0000 3.02859652 -0.22201300 -0.89067608 - 8 Bq 0.0000 -0.11614013 0.43155947 -2.53796362 - 9 Bq 0.0000 0.38446999 1.08881580 -3.02092597 - 10 Bq 0.0000 -0.89993887 0.30650654 -3.07263240 - 11 Bq 0.0000 0.13261001 -0.62349853 2.61888213 - 12 Bq 0.0000 0.74734877 -1.28234428 2.94116705 - 13 Bq 0.0000 0.04802191 -0.01462628 3.35234544 - 14 Bq 0.0000 -2.59009728 0.40890107 0.35040619 - 15 Bq 0.0000 -2.94481167 0.67093097 1.19973947 - 16 Bq 0.0000 -3.10981074 0.91220486 -0.27603864 - 17 Bq 0.0000 0.31164766 2.56455765 0.38841625 - 18 Bq 0.0000 0.29508257 2.93579064 1.27032372 - 19 Bq 0.0000 -0.03345907 3.27032581 -0.15806491 - 20 Bq -0.8476 -1.97026654 -2.26775528 -3.65437133 - 21 Bq 0.4238 -2.20025613 -3.20351463 -3.92169123 - 22 Bq 0.4238 -2.79542406 -1.79761116 -3.34119365 - 23 Bq -0.8476 4.23404880 -2.11217196 -0.75955035 - 24 Bq 0.4238 3.95860914 -3.06312621 -0.90033234 - 25 Bq 0.4238 5.20301876 -2.07796794 -0.51474868 - 26 Bq -0.8476 -3.25724775 2.66775258 2.52978133 - 27 Bq 0.4238 -2.48021597 3.25147121 2.29420815 - 28 Bq 0.4238 -4.03578378 3.23795042 2.79199614 - 29 Bq -0.8476 1.99806594 2.25411709 2.63827638 - 30 Bq 0.4238 2.00549171 3.23185041 2.42855552 - 31 Bq 0.4238 2.71189667 2.05096593 3.30848210 + 1 K 19.0000 0.33125657 0.51138610 0.17918905 Atomic Mass ----------- @@ -5172,77 +6081,55 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7011864480 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1569548789 1.1218380390 2.4646007087 + 11.8936986734 18.3612124361 6.4337457356 - Forming initial guess at 13.0s + Forming initial guess at 12.7s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5270858947377808 - Starting SCF solution at 13.0s + Starting SCF solution at 12.7s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5270858947377808 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5270858947377808 Final RHF results ------------------ - Total SCF energy = -593.046248730955 - One-electron energy = -811.821848499959 - Two-electron energy = 219.476786216973 - Nuclear repulsion energy = -0.701186447969 + Total SCF energy = -593.037105177022 + One-electron energy = -811.986359039270 + Two-electron energy = 219.476339756986 + Nuclear repulsion energy = -0.527085894738 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5270858947377808 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00437142 0.03124480 0.06864266 - 2 Bq 0.0000 -0.24021636 -2.54632707 -0.46894251 - 3 Bq 0.0000 -0.63380760 -3.18614713 0.12398687 - 4 Bq 0.0000 -0.42023817 -2.90282069 -1.33862834 - 5 Bq 0.0000 2.52611096 -0.20052956 -0.07649195 - 6 Bq 0.0000 3.19737244 -0.22252728 0.60525075 - 7 Bq 0.0000 3.02859652 -0.22201300 -0.89067608 - 8 Bq 0.0000 -0.11614013 0.43155947 -2.53796362 - 9 Bq 0.0000 0.38446999 1.08881580 -3.02092597 - 10 Bq 0.0000 -0.89993887 0.30650654 -3.07263240 - 11 Bq 0.0000 0.13261001 -0.62349853 2.61888213 - 12 Bq 0.0000 0.74734877 -1.28234428 2.94116705 - 13 Bq 0.0000 0.04802191 -0.01462628 3.35234544 - 14 Bq 0.0000 -2.59009728 0.40890107 0.35040619 - 15 Bq 0.0000 -2.94481167 0.67093097 1.19973947 - 16 Bq 0.0000 -3.10981074 0.91220486 -0.27603864 - 17 Bq 0.0000 0.31164766 2.56455765 0.38841625 - 18 Bq 0.0000 0.29508257 2.93579064 1.27032372 - 19 Bq 0.0000 -0.03345907 3.27032581 -0.15806491 - 20 Bq -0.8476 -1.97026654 -2.26775528 -3.65437133 - 21 Bq 0.4238 -2.20025613 -3.20351463 -3.92169123 - 22 Bq 0.4238 -2.79542406 -1.79761116 -3.34119365 - 23 Bq -0.8476 4.23404880 -2.11217196 -0.75955035 - 24 Bq 0.4238 3.95860914 -3.06312621 -0.90033234 - 25 Bq 0.4238 5.20301876 -2.07796794 -0.51474868 - 26 Bq -0.8476 -3.25724775 2.66775258 2.52978133 - 27 Bq 0.4238 -2.48021597 3.25147121 2.29420815 - 28 Bq 0.4238 -4.03578378 3.23795042 2.79199614 - 29 Bq -0.8476 1.99806594 2.25411709 2.63827638 - 30 Bq 0.4238 2.00549171 3.23185041 2.42855552 - 31 Bq 0.4238 2.71189667 2.05096593 3.30848210 + 1 K 19.0000 0.33125657 0.51138610 0.17918905 Atomic Mass ----------- @@ -5250,13 +6137,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7011864480 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1569548789 1.1218380390 2.4646007087 + 11.8936986734 18.3612124361 6.4337457356 @@ -5264,44 +6151,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.008261 0.059044 0.129716 -0.002926 -0.000519 -0.001780 - 2 Bq -0.453943 -4.811860 -0.886173 0.000000 0.000000 0.000000 - 3 Bq -1.197723 -6.020945 0.234301 0.000000 0.000000 0.000000 - 4 Bq -0.794135 -5.485536 -2.529641 0.000000 0.000000 0.000000 - 5 Bq 4.773658 -0.378946 -0.144549 0.000000 0.000000 0.000000 - 6 Bq 6.042158 -0.420516 1.143758 0.000000 0.000000 0.000000 - 7 Bq 5.723218 -0.419544 -1.683134 0.000000 0.000000 0.000000 - 8 Bq -0.219473 0.815529 -4.796056 0.000000 0.000000 0.000000 - 9 Bq 0.726543 2.057564 -5.708722 0.000000 0.000000 0.000000 - 10 Bq -1.700638 0.579213 -5.806433 0.000000 0.000000 0.000000 - 11 Bq 0.250597 -1.178241 4.948970 0.000000 0.000000 0.000000 - 12 Bq 1.412284 -2.423279 5.558000 0.000000 0.000000 0.000000 - 13 Bq 0.090748 -0.027640 6.335014 0.000000 0.000000 0.000000 - 14 Bq -4.894574 0.772711 0.662172 0.000000 0.000000 0.000000 - 15 Bq -5.564887 1.267876 2.267179 0.000000 0.000000 0.000000 - 16 Bq -5.876690 1.723817 -0.521637 0.000000 0.000000 0.000000 - 17 Bq 0.588929 4.846311 0.734000 0.000000 0.000000 0.000000 - 18 Bq 0.557625 5.547840 2.400564 0.000000 0.000000 0.000000 - 19 Bq -0.063228 6.180020 -0.298699 0.000000 0.000000 0.000000 - 20 Bq -3.723264 -4.285436 -6.905760 -0.004237 -0.004929 -0.007983 - 21 Bq -4.157881 -6.053765 -7.410922 0.001498 0.002197 0.002710 - 22 Bq -5.282585 -3.396993 -6.313940 0.003049 0.001991 0.003712 - 23 Bq 8.001192 -3.991426 -1.435342 0.009004 -0.004566 -0.001766 - 24 Bq 7.480687 -5.788469 -1.701381 -0.003510 0.002748 0.000861 - 25 Bq 9.832280 -3.926790 -0.972734 -0.003439 0.001396 0.000387 - 26 Bq -6.155306 5.041321 4.780594 -0.006735 0.005440 0.005076 - 27 Bq -4.686929 6.144390 4.335425 0.002960 -0.003834 -0.002648 - 28 Bq -7.626525 6.118839 5.276108 0.002417 -0.001917 -0.001627 - 29 Bq 3.775797 4.259664 4.985619 0.007747 0.008644 0.009988 - 30 Bq 3.789830 6.107312 4.589304 -0.002693 -0.004310 -0.003176 - 31 Bq 5.124742 3.875764 6.252125 -0.003136 -0.002340 -0.003754 + 1 K 0.625984 0.966380 0.338618 -0.005214 0.000142 -0.002233 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5270858947377808 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -5312,56 +6166,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00364865 0.03107535 0.06961615 - 2 Bq 0.0000 -0.24136538 -2.55257451 -0.47033320 - 3 Bq 0.0000 -0.63032317 -3.17932800 0.13937254 - 4 Bq 0.0000 -0.41301861 -2.89104887 -1.34886566 - 5 Bq 0.0000 2.53217807 -0.19671329 -0.07559370 - 6 Bq 0.0000 3.18916066 -0.22217148 0.61980174 - 7 Bq 0.0000 3.01602910 -0.22159151 -0.90089259 - 8 Bq 0.0000 -0.11726627 0.43402085 -2.54289608 - 9 Bq 0.0000 0.39860208 1.09055201 -3.01054534 - 10 Bq 0.0000 -0.90835280 0.29442253 -3.06303395 - 11 Bq 0.0000 0.13345747 -0.62493482 2.62534183 - 12 Bq 0.0000 0.74847339 -1.29288425 2.92774586 - 13 Bq 0.0000 0.03698066 -0.00298958 3.34626162 - 14 Bq 0.0000 -2.59641561 0.41037540 0.35104015 - 15 Bq 0.0000 -2.93428015 0.66084458 1.21066910 - 16 Bq 0.0000 -3.10250617 0.90670528 -0.29190463 - 17 Bq 0.0000 0.30871442 2.56975937 0.38679530 - 18 Bq 0.0000 0.30260125 2.91878981 1.27785640 - 19 Bq 0.0000 -0.03336890 3.26286956 -0.17749740 - 20 Bq -0.8476 -1.97023952 -2.26768162 -3.65365642 - 21 Bq 0.4238 -2.20302425 -3.20329635 -3.91905646 - 22 Bq 0.4238 -2.79391965 -1.79455286 -3.34108475 - 23 Bq -0.8476 4.23652526 -2.11693164 -0.76045404 - 24 Bq 0.4238 3.95715277 -3.06644428 -0.90320362 - 25 Bq 0.4238 5.20561983 -2.08724772 -0.51555560 - 26 Bq -0.8476 -3.25403150 2.66820957 2.52686598 - 27 Bq 0.4238 -2.49016313 3.27793055 2.31533333 - 28 Bq 0.4238 -4.04938317 3.21079039 2.79709258 - 29 Bq -0.8476 1.99869924 2.25216370 2.63790276 - 30 Bq 0.4238 2.00797064 3.22943955 2.42613292 - 31 Bq 0.4238 2.71234414 2.04901972 3.30830858 + 1 K 19.0000 0.34026589 0.51463766 0.18172228 Atomic Mass ----------- @@ -5369,77 +6193,283 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7077835092 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1310039755 1.1157541881 2.4995534451 + 12.2171766380 18.4779589593 6.5247008212 + + + + Forming initial guess at 12.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5289544047315760 + + Starting SCF solution at 12.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5289544047315760 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5289544047315760 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5289544047315760 + + + Final RHF results + ------------------ + + Total SCF energy = -593.037203899409 + One-electron energy = -811.984565018281 + Two-electron energy = 219.476315523603 + Nuclear repulsion energy = -0.528954404732 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5289544047315760 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.34026589 0.51463766 0.18172228 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 12.2171766380 18.4779589593 6.5247008212 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.643009 0.972524 0.343405 -0.005213 0.000122 -0.002268 + + Bq nuclear interaction energy = -0.5289544047315760 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.34942728 0.51689827 0.18418514 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 12.5461142787 18.5591257695 6.6131293767 + + + + Forming initial guess at 13.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5308546435848882 + + Starting SCF solution at 13.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5308546435848882 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5308546435848882 + + + Final RHF results + ------------------ + + Total SCF energy = -593.037304257995 + One-electron energy = -811.982765138015 + Two-electron energy = 219.476315523606 + Nuclear repulsion energy = -0.530854643585 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5308546435848882 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.34942728 0.51689827 0.18418514 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 12.5461142787 18.5591257695 6.6131293767 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.660322 0.976796 0.348059 -0.005208 0.000100 -0.002299 + + Bq nuclear interaction energy = -0.5308546435848882 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.35874468 0.51813350 0.18657604 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 12.8806537905 18.6034764521 6.6989741418 Forming initial guess at 13.3s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5327847243828026 - Starting SCF solution at 13.3s + Starting SCF solution at 13.4s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5327847243828026 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5327847243828026 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5327847243828026 Final RHF results ------------------ - Total SCF energy = -593.046595936377 - One-electron energy = -811.815598567153 - Two-electron energy = 219.476786139945 - Nuclear repulsion energy = -0.707783509169 + Total SCF energy = -593.037406155341 + One-electron energy = -811.980921938514 + Two-electron energy = 219.476300507556 + Nuclear repulsion energy = -0.532784724383 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5327847243828026 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00364865 0.03107535 0.06961615 - 2 Bq 0.0000 -0.24136538 -2.55257451 -0.47033320 - 3 Bq 0.0000 -0.63032317 -3.17932800 0.13937254 - 4 Bq 0.0000 -0.41301861 -2.89104887 -1.34886566 - 5 Bq 0.0000 2.53217807 -0.19671329 -0.07559370 - 6 Bq 0.0000 3.18916066 -0.22217148 0.61980174 - 7 Bq 0.0000 3.01602910 -0.22159151 -0.90089259 - 8 Bq 0.0000 -0.11726627 0.43402085 -2.54289608 - 9 Bq 0.0000 0.39860208 1.09055201 -3.01054534 - 10 Bq 0.0000 -0.90835280 0.29442253 -3.06303395 - 11 Bq 0.0000 0.13345747 -0.62493482 2.62534183 - 12 Bq 0.0000 0.74847339 -1.29288425 2.92774586 - 13 Bq 0.0000 0.03698066 -0.00298958 3.34626162 - 14 Bq 0.0000 -2.59641561 0.41037540 0.35104015 - 15 Bq 0.0000 -2.93428015 0.66084458 1.21066910 - 16 Bq 0.0000 -3.10250617 0.90670528 -0.29190463 - 17 Bq 0.0000 0.30871442 2.56975937 0.38679530 - 18 Bq 0.0000 0.30260125 2.91878981 1.27785640 - 19 Bq 0.0000 -0.03336890 3.26286956 -0.17749740 - 20 Bq -0.8476 -1.97023952 -2.26768162 -3.65365642 - 21 Bq 0.4238 -2.20302425 -3.20329635 -3.91905646 - 22 Bq 0.4238 -2.79391965 -1.79455286 -3.34108475 - 23 Bq -0.8476 4.23652526 -2.11693164 -0.76045404 - 24 Bq 0.4238 3.95715277 -3.06644428 -0.90320362 - 25 Bq 0.4238 5.20561983 -2.08724772 -0.51555560 - 26 Bq -0.8476 -3.25403150 2.66820957 2.52686598 - 27 Bq 0.4238 -2.49016313 3.27793055 2.31533333 - 28 Bq 0.4238 -4.04938317 3.21079039 2.79709258 - 29 Bq -0.8476 1.99869924 2.25216370 2.63790276 - 30 Bq 0.4238 2.00797064 3.22943955 2.42613292 - 31 Bq 0.4238 2.71234414 2.04901972 3.30830858 + 1 K 19.0000 0.35874468 0.51813350 0.18657604 Atomic Mass ----------- @@ -5447,13 +6477,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7077835092 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1310039755 1.1157541881 2.4995534451 + 12.8806537905 18.6034764521 6.6989741418 @@ -5461,44 +6491,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.006895 0.058724 0.131555 -0.002875 -0.000600 -0.001823 - 2 Bq -0.456114 -4.823666 -0.888801 0.000000 0.000000 0.000000 - 3 Bq -1.191138 -6.008059 0.263376 0.000000 0.000000 0.000000 - 4 Bq -0.780492 -5.463290 -2.548986 0.000000 0.000000 0.000000 - 5 Bq 4.785123 -0.371734 -0.142851 0.000000 0.000000 0.000000 - 6 Bq 6.026640 -0.419843 1.171255 0.000000 0.000000 0.000000 - 7 Bq 5.699469 -0.418747 -1.702440 0.000000 0.000000 0.000000 - 8 Bq -0.221601 0.820180 -4.805377 0.000000 0.000000 0.000000 - 9 Bq 0.753249 2.060844 -5.689106 0.000000 0.000000 0.000000 - 10 Bq -1.716538 0.556378 -5.788295 0.000000 0.000000 0.000000 - 11 Bq 0.252198 -1.180956 4.961177 0.000000 0.000000 0.000000 - 12 Bq 1.414410 -2.443197 5.532637 0.000000 0.000000 0.000000 - 13 Bq 0.069883 -0.005649 6.323518 0.000000 0.000000 0.000000 - 14 Bq -4.906514 0.775497 0.663370 0.000000 0.000000 0.000000 - 15 Bq -5.544985 1.248815 2.287833 0.000000 0.000000 0.000000 - 16 Bq -5.862887 1.713425 -0.551620 0.000000 0.000000 0.000000 - 17 Bq 0.583386 4.856141 0.730937 0.000000 0.000000 0.000000 - 18 Bq 0.571833 5.515713 2.414798 0.000000 0.000000 0.000000 - 19 Bq -0.063058 6.165929 -0.335421 0.000000 0.000000 0.000000 - 20 Bq -3.723213 -4.285297 -6.904409 -0.004236 -0.004929 -0.007985 - 21 Bq -4.163112 -6.053352 -7.405943 0.001500 0.002197 0.002710 - 22 Bq -5.279743 -3.391213 -6.313735 0.003050 0.001989 0.003717 - 23 Bq 8.005872 -4.000421 -1.437050 0.008982 -0.004561 -0.001764 - 24 Bq 7.477934 -5.794739 -1.706807 -0.003505 0.002747 0.000863 - 25 Bq 9.837195 -3.944326 -0.974259 -0.003429 0.001397 0.000386 - 26 Bq -6.149228 5.042185 4.775084 -0.006744 0.005456 0.005082 - 27 Bq -4.705726 6.194391 4.375346 0.002909 -0.003784 -0.002616 - 28 Bq -7.652225 6.067514 5.285739 0.002429 -0.001905 -0.001633 - 29 Bq 3.776994 4.255972 4.984913 0.007760 0.008645 0.009992 - 30 Bq 3.794514 6.102756 4.584726 -0.002701 -0.004313 -0.003176 - 31 Bq 5.125587 3.872086 6.251797 -0.003139 -0.002340 -0.003754 + 1 K 0.677929 0.979130 0.352578 -0.005202 0.000078 -0.002328 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5327847243828026 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -5509,56 +6506,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00283824 0.03093742 0.07075258 - 2 Bq 0.0000 -0.23981594 -2.55487422 -0.47057008 - 3 Bq 0.0000 -0.64332557 -3.20316320 0.10627512 - 4 Bq 0.0000 -0.43335711 -2.92461932 -1.33177823 - 5 Bq 0.0000 2.53362059 -0.19194342 -0.07388886 - 6 Bq 0.0000 3.21951584 -0.22361900 0.59273954 - 7 Bq 0.0000 3.05023734 -0.22298209 -0.87886882 - 8 Bq 0.0000 -0.11718111 0.43426871 -2.54347440 - 9 Bq 0.0000 0.36850471 1.09230444 -3.04041227 - 10 Bq 0.0000 -0.89417368 0.32304552 -3.09097947 - 11 Bq 0.0000 0.13178030 -0.62637466 2.62761575 - 12 Bq 0.0000 0.75184297 -1.27243170 2.96522639 - 13 Bq 0.0000 0.06439144 -0.02598625 3.36980272 - 14 Bq 0.0000 -2.59927136 0.40808772 0.35060350 - 15 Bq 0.0000 -2.96262711 0.68764147 1.19064594 - 16 Bq 0.0000 -3.12521733 0.92511809 -0.25924057 - 17 Bq 0.0000 0.30720891 2.56979926 0.38296175 - 18 Bq 0.0000 0.28536741 2.95687834 1.25791418 - 19 Bq 0.0000 -0.03909238 3.29136933 -0.14169151 - 20 Bq -0.8476 -1.97024232 -2.26762487 -3.65279840 - 21 Bq 0.4238 -2.20640685 -3.20300450 -3.91603197 - 22 Bq 0.4238 -2.79213420 -1.79092636 -3.34094443 - 23 Bq -0.8476 4.23936745 -2.12255686 -0.76151689 - 24 Bq 0.4238 3.95567877 -3.07046209 -0.90642009 - 25 Bq 0.4238 5.20856842 -2.09784334 -0.51648781 - 26 Bq -0.8476 -3.25010846 2.66873270 2.52346663 - 27 Bq 0.4238 -2.50375201 3.30846696 2.33991120 - 28 Bq 0.4238 -4.06471018 3.17724408 2.80246609 - 29 Bq -0.8476 1.99939407 2.24985279 2.63743422 - 30 Bq 0.4238 2.01085550 3.22662976 2.42348146 - 31 Bq 0.4238 2.71279319 2.04655293 3.30805426 + 1 K 19.0000 0.36821802 0.51831676 0.18889370 Atomic Mass ----------- @@ -5566,77 +6533,55 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7154311000 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1019064570 1.1108017322 2.5403567974 + 13.2207921593 18.6100563685 6.7821893113 Forming initial guess at 13.6s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5347417571692887 Starting SCF solution at 13.6s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5347417571692887 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5347417571692887 Final RHF results ------------------ - Total SCF energy = -593.046998462969 - One-electron energy = -811.808352867320 - Two-electron energy = 219.476785504355 - Nuclear repulsion energy = -0.715431100004 + Total SCF energy = -593.037509431200 + One-electron energy = -811.979068181596 + Two-electron energy = 219.476300507565 + Nuclear repulsion energy = -0.534741757169 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5347417571692887 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00283824 0.03093742 0.07075258 - 2 Bq 0.0000 -0.23981594 -2.55487422 -0.47057008 - 3 Bq 0.0000 -0.64332557 -3.20316320 0.10627512 - 4 Bq 0.0000 -0.43335711 -2.92461932 -1.33177823 - 5 Bq 0.0000 2.53362059 -0.19194342 -0.07388886 - 6 Bq 0.0000 3.21951584 -0.22361900 0.59273954 - 7 Bq 0.0000 3.05023734 -0.22298209 -0.87886882 - 8 Bq 0.0000 -0.11718111 0.43426871 -2.54347440 - 9 Bq 0.0000 0.36850471 1.09230444 -3.04041227 - 10 Bq 0.0000 -0.89417368 0.32304552 -3.09097947 - 11 Bq 0.0000 0.13178030 -0.62637466 2.62761575 - 12 Bq 0.0000 0.75184297 -1.27243170 2.96522639 - 13 Bq 0.0000 0.06439144 -0.02598625 3.36980272 - 14 Bq 0.0000 -2.59927136 0.40808772 0.35060350 - 15 Bq 0.0000 -2.96262711 0.68764147 1.19064594 - 16 Bq 0.0000 -3.12521733 0.92511809 -0.25924057 - 17 Bq 0.0000 0.30720891 2.56979926 0.38296175 - 18 Bq 0.0000 0.28536741 2.95687834 1.25791418 - 19 Bq 0.0000 -0.03909238 3.29136933 -0.14169151 - 20 Bq -0.8476 -1.97024232 -2.26762487 -3.65279840 - 21 Bq 0.4238 -2.20640685 -3.20300450 -3.91603197 - 22 Bq 0.4238 -2.79213420 -1.79092636 -3.34094443 - 23 Bq -0.8476 4.23936745 -2.12255686 -0.76151689 - 24 Bq 0.4238 3.95567877 -3.07046209 -0.90642009 - 25 Bq 0.4238 5.20856842 -2.09784334 -0.51648781 - 26 Bq -0.8476 -3.25010846 2.66873270 2.52346663 - 27 Bq 0.4238 -2.50375201 3.30846696 2.33991120 - 28 Bq 0.4238 -4.06471018 3.17724408 2.80246609 - 29 Bq -0.8476 1.99939407 2.24985279 2.63743422 - 30 Bq 0.4238 2.01085550 3.22662976 2.42348146 - 31 Bq 0.4238 2.71279319 2.04655293 3.30805426 + 1 K 19.0000 0.36821802 0.51831676 0.18889370 Atomic Mass ----------- @@ -5644,13 +6589,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7154311000 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1019064570 1.1108017322 2.5403567974 + 13.2207921593 18.6100563685 6.7821893113 @@ -5658,44 +6603,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.005363 0.058463 0.133703 -0.002820 -0.000696 -0.001873 - 2 Bq -0.453186 -4.828012 -0.889249 0.000000 0.000000 0.000000 - 3 Bq -1.215709 -6.053101 0.200831 0.000000 0.000000 0.000000 - 4 Bq -0.818926 -5.526729 -2.516696 0.000000 0.000000 0.000000 - 5 Bq 4.787849 -0.362720 -0.139630 0.000000 0.000000 0.000000 - 6 Bq 6.084003 -0.422579 1.120115 0.000000 0.000000 0.000000 - 7 Bq 5.764113 -0.421375 -1.660821 0.000000 0.000000 0.000000 - 8 Bq -0.221440 0.820649 -4.806470 0.000000 0.000000 0.000000 - 9 Bq 0.696373 2.064156 -5.745546 0.000000 0.000000 0.000000 - 10 Bq -1.689743 0.610468 -5.841104 0.000000 0.000000 0.000000 - 11 Bq 0.249029 -1.183676 4.965474 0.000000 0.000000 0.000000 - 12 Bq 1.420777 -2.404547 5.603465 0.000000 0.000000 0.000000 - 13 Bq 0.121682 -0.049107 6.368004 0.000000 0.000000 0.000000 - 14 Bq -4.911911 0.771174 0.662545 0.000000 0.000000 0.000000 - 15 Bq -5.598553 1.299454 2.249995 0.000000 0.000000 0.000000 - 16 Bq -5.905804 1.748220 -0.489894 0.000000 0.000000 0.000000 - 17 Bq 0.580541 4.856216 0.723693 0.000000 0.000000 0.000000 - 18 Bq 0.539266 5.587690 2.377113 0.000000 0.000000 0.000000 - 19 Bq -0.073874 6.219786 -0.267758 0.000000 0.000000 0.000000 - 20 Bq -3.723218 -4.285190 -6.902788 -0.004234 -0.004929 -0.007986 - 21 Bq -4.169504 -6.052801 -7.400227 0.001502 0.002197 0.002709 - 22 Bq -5.276369 -3.384360 -6.313470 0.003052 0.001988 0.003724 - 23 Bq 8.011243 -4.011051 -1.439058 0.008956 -0.004555 -0.001762 - 24 Bq 7.475149 -5.802332 -1.712886 -0.003498 0.002747 0.000866 - 25 Bq 9.842767 -3.964349 -0.976020 -0.003418 0.001398 0.000386 - 26 Bq -6.141814 5.043174 4.768660 -0.006756 0.005475 0.005089 - 27 Bq -4.731405 6.252096 4.421791 0.002851 -0.003725 -0.002577 - 28 Bq -7.681188 6.004121 5.295893 0.002446 -0.001891 -0.001641 - 29 Bq 3.778307 4.251605 4.984028 0.007775 0.008646 0.009997 - 30 Bq 3.799966 6.097446 4.579716 -0.002710 -0.004316 -0.003176 - 31 Bq 5.126436 3.867424 6.251316 -0.003143 -0.002339 -0.003756 + 1 K 0.695831 0.979477 0.356957 -0.005193 0.000054 -0.002353 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5347417571692887 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -5706,56 +6618,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00186100 0.03076944 0.07214672 - 2 Bq 0.0000 -0.24487880 -2.56945085 -0.47415718 - 3 Bq 0.0000 -0.61728435 -3.15535715 0.18453635 - 4 Bq 0.0000 -0.38934261 -2.85297468 -1.37670549 - 5 Bq 0.0000 2.54891222 -0.18712654 -0.07347260 - 6 Bq 0.0000 3.16036925 -0.22019140 0.66197019 - 7 Bq 0.0000 2.97495382 -0.21938323 -0.92980026 - 8 Bq 0.0000 -0.12047380 0.44094159 -2.55634412 - 9 Bq 0.0000 0.44022493 1.09299356 -2.97621831 - 10 Bq 0.0000 -0.93099930 0.25746493 -3.03093208 - 11 Bq 0.0000 0.13617367 -0.62864335 2.64288799 - 12 Bq 0.0000 0.74880156 -1.32295339 2.88469359 - 13 Bq 0.0000 0.00264356 0.03012350 3.32409644 - 14 Bq 0.0000 -2.61343148 0.41492318 0.35284742 - 15 Bq 0.0000 -2.90045482 0.62788534 1.24060524 - 16 Bq 0.0000 -3.07786449 0.88680500 -0.33815080 - 17 Bq 0.0000 0.30075703 2.58441392 0.38298630 - 18 Bq 0.0000 0.32566233 2.86489142 1.29762385 - 19 Bq 0.0000 -0.03134635 3.23599128 -0.23426835 - 20 Bq -0.8476 -1.97027657 -2.26764608 -3.65174142 - 21 Bq 0.4238 -2.21100895 -3.20245604 -3.91285258 - 22 Bq 0.4238 -2.78983867 -1.78621405 -3.34102948 - 23 Bq -0.8476 4.24249793 -2.12904931 -0.76270970 - 24 Bq 0.4238 3.95416410 -3.07518590 -0.90998426 - 25 Bq 0.4238 5.21179255 -2.10970829 -0.51756797 - 26 Bq -0.8476 -3.24533843 2.66931871 2.51953203 - 27 Bq 0.4238 -2.52236051 3.34337899 2.36805194 - 28 Bq 0.4238 -4.08156485 3.13572023 2.80796845 - 29 Bq -0.8476 2.00013832 2.24712849 2.63685126 - 30 Bq 0.4238 2.01418556 3.22337355 2.42063668 - 31 Bq 0.4238 2.71320787 2.04343823 3.30770338 + 1 K 19.0000 0.37784276 0.51743099 0.19113729 Atomic Mass ----------- @@ -5763,77 +6645,169 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7242246387 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0668186936 1.1047704142 2.5904129417 + 13.5663664077 18.5782530033 6.8627450713 - Forming initial guess at 14.0s + Forming initial guess at 13.8s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5367217886621714 + + Starting SCF solution at 13.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5367217886621714 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5367217886621714 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5367217886621714 + + + Final RHF results + ------------------ + + Total SCF energy = -593.037613879554 + One-electron energy = -811.977178450300 + Two-electron energy = 219.476286359408 + Nuclear repulsion energy = -0.536721788662 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5367217886621714 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.37784276 0.51743099 0.19113729 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 13.5663664077 18.5782530033 6.8627450713 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.714019 0.977803 0.361197 -0.005182 0.000028 -0.002374 + + Bq nuclear interaction energy = -0.5367217886621714 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.38760990 0.51546999 0.19330661 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 13.9170534996 18.5078436330 6.9406340144 + + + + Forming initial guess at 13.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5387197772948955 Starting SCF solution at 14.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5387197772948955 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5387197772948955 Final RHF results ------------------ - Total SCF energy = -593.047461349055 - One-electron energy = -811.800020483751 - Two-electron energy = 219.476783773427 - Nuclear repulsion energy = -0.724224638731 + Total SCF energy = -593.037719228078 + One-electron energy = -811.975285810178 + Two-electron energy = 219.476286359395 + Nuclear repulsion energy = -0.538719777295 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5387197772948955 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00186100 0.03076944 0.07214672 - 2 Bq 0.0000 -0.24487880 -2.56945085 -0.47415718 - 3 Bq 0.0000 -0.61728435 -3.15535715 0.18453635 - 4 Bq 0.0000 -0.38934261 -2.85297468 -1.37670549 - 5 Bq 0.0000 2.54891222 -0.18712654 -0.07347260 - 6 Bq 0.0000 3.16036925 -0.22019140 0.66197019 - 7 Bq 0.0000 2.97495382 -0.21938323 -0.92980026 - 8 Bq 0.0000 -0.12047380 0.44094159 -2.55634412 - 9 Bq 0.0000 0.44022493 1.09299356 -2.97621831 - 10 Bq 0.0000 -0.93099930 0.25746493 -3.03093208 - 11 Bq 0.0000 0.13617367 -0.62864335 2.64288799 - 12 Bq 0.0000 0.74880156 -1.32295339 2.88469359 - 13 Bq 0.0000 0.00264356 0.03012350 3.32409644 - 14 Bq 0.0000 -2.61343148 0.41492318 0.35284742 - 15 Bq 0.0000 -2.90045482 0.62788534 1.24060524 - 16 Bq 0.0000 -3.07786449 0.88680500 -0.33815080 - 17 Bq 0.0000 0.30075703 2.58441392 0.38298630 - 18 Bq 0.0000 0.32566233 2.86489142 1.29762385 - 19 Bq 0.0000 -0.03134635 3.23599128 -0.23426835 - 20 Bq -0.8476 -1.97027657 -2.26764608 -3.65174142 - 21 Bq 0.4238 -2.21100895 -3.20245604 -3.91285258 - 22 Bq 0.4238 -2.78983867 -1.78621405 -3.34102948 - 23 Bq -0.8476 4.24249793 -2.12904931 -0.76270970 - 24 Bq 0.4238 3.95416410 -3.07518590 -0.90998426 - 25 Bq 0.4238 5.21179255 -2.10970829 -0.51756797 - 26 Bq -0.8476 -3.24533843 2.66931871 2.51953203 - 27 Bq 0.4238 -2.52236051 3.34337899 2.36805194 - 28 Bq 0.4238 -4.08156485 3.13572023 2.80796845 - 29 Bq -0.8476 2.00013832 2.24712849 2.63685126 - 30 Bq 0.4238 2.01418556 3.22337355 2.42063668 - 31 Bq 0.4238 2.71320787 2.04343823 3.30770338 + 1 K 19.0000 0.38760990 0.51546999 0.19330661 Atomic Mass ----------- @@ -5841,13 +6815,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7242246387 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0668186936 1.1047704142 2.5904129417 + 13.9170534996 18.5078436330 6.9406340144 @@ -5855,44 +6829,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.003517 0.058146 0.136338 -0.002762 -0.000809 -0.001932 - 2 Bq -0.462754 -4.855558 -0.896027 0.000000 0.000000 0.000000 - 3 Bq -1.166498 -5.962760 0.348723 0.000000 0.000000 0.000000 - 4 Bq -0.735751 -5.391340 -2.601596 0.000000 0.000000 0.000000 - 5 Bq 4.816746 -0.353618 -0.138843 0.000000 0.000000 0.000000 - 6 Bq 5.972232 -0.416101 1.250942 0.000000 0.000000 0.000000 - 7 Bq 5.621848 -0.414574 -1.757068 0.000000 0.000000 0.000000 - 8 Bq -0.227662 0.833259 -4.830790 0.000000 0.000000 0.000000 - 9 Bq 0.831904 2.065458 -5.624237 0.000000 0.000000 0.000000 - 10 Bq -1.759334 0.486538 -5.727631 0.000000 0.000000 0.000000 - 11 Bq 0.257331 -1.187964 4.994334 0.000000 0.000000 0.000000 - 12 Bq 1.415030 -2.500019 5.451280 0.000000 0.000000 0.000000 - 13 Bq 0.004996 0.056925 6.281631 0.000000 0.000000 0.000000 - 14 Bq -4.938669 0.784091 0.666785 0.000000 0.000000 0.000000 - 15 Bq -5.481065 1.186531 2.344404 0.000000 0.000000 0.000000 - 16 Bq -5.816321 1.675818 -0.639012 0.000000 0.000000 0.000000 - 17 Bq 0.568348 4.883834 0.723739 0.000000 0.000000 0.000000 - 18 Bq 0.615413 5.413860 2.452154 0.000000 0.000000 0.000000 - 19 Bq -0.059236 6.115137 -0.442703 0.000000 0.000000 0.000000 - 20 Bq -3.723283 -4.285230 -6.900791 -0.004233 -0.004930 -0.007988 - 21 Bq -4.178201 -6.051764 -7.394219 0.001505 0.002197 0.002708 - 22 Bq -5.272031 -3.375455 -6.313630 0.003053 0.001986 0.003732 - 23 Bq 8.017159 -4.023320 -1.441312 0.008926 -0.004549 -0.001760 - 24 Bq 7.472287 -5.811259 -1.719621 -0.003491 0.002745 0.000869 - 25 Bq 9.848860 -3.986771 -0.978062 -0.003405 0.001400 0.000386 - 26 Bq -6.132800 5.044281 4.761225 -0.006770 0.005497 0.005097 - 27 Bq -4.766570 6.318070 4.474969 0.002787 -0.003655 -0.002532 - 28 Bq -7.713039 5.925652 5.306291 0.002467 -0.001875 -0.001651 - 29 Bq 3.779713 4.246457 4.982926 0.007793 0.008648 0.010004 - 30 Bq 3.806259 6.091293 4.574340 -0.002721 -0.004319 -0.003176 - 31 Bq 5.127219 3.861538 6.250653 -0.003149 -0.002338 -0.003758 + 1 K 0.732476 0.974097 0.365297 -0.005168 0.000002 -0.002391 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5387197772948955 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -5903,56 +6844,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00234733 0.03085304 0.07145291 - 2 Bq 0.0000 -0.24230244 -2.56209985 -0.47234503 - 3 Bq 0.0000 -0.63085326 -3.18012711 0.14646006 - 4 Bq 0.0000 -0.41153884 -2.88918718 -1.35564674 - 5 Bq 0.0000 2.54119811 -0.18951825 -0.07366441 - 6 Bq 0.0000 3.19072548 -0.22193973 0.62841260 - 7 Bq 0.0000 3.01315035 -0.22121815 -0.90559301 - 8 Bq 0.0000 -0.11880698 0.43756861 -2.54983941 - 9 Bq 0.0000 0.40526898 1.09364803 -3.00891818 - 10 Bq 0.0000 -0.91385625 0.28993221 -3.06164909 - 11 Bq 0.0000 0.13393464 -0.62750967 2.63518525 - 12 Bq 0.0000 0.75125180 -1.29878679 2.92528135 - 13 Bq 0.0000 0.03327162 0.00310219 3.34795775 - 14 Bq 0.0000 -2.60629336 0.41143980 0.35170632 - 15 Bq 0.0000 -2.93199054 0.65808136 1.21711862 - 16 Bq 0.0000 -3.10228278 0.90671013 -0.29986931 - 17 Bq 0.0000 0.30400962 2.57701130 0.38292440 - 18 Bq 0.0000 0.30556612 2.91143374 1.27958965 - 19 Bq 0.0000 -0.03582105 3.26484211 -0.18913582 - 20 Bq -0.8476 -1.97025933 -2.26763546 -3.65226745 - 21 Bq 0.4238 -2.20871903 -3.20273192 -3.91443573 - 22 Bq 0.4238 -2.79098370 -1.78855719 -3.34098600 - 23 Bq -0.8476 4.24093989 -2.12581811 -0.76211610 - 24 Bq 0.4238 3.95491660 -3.07283839 -0.90821111 - 25 Bq 0.4238 5.21019136 -2.10380323 -0.51702956 - 26 Bq -0.8476 -3.24771325 2.66900385 2.52148889 - 27 Bq 0.4238 -2.51286063 3.32622227 2.35398946 - 28 Bq 0.4238 -4.07340075 3.15653602 2.80530754 - 29 Bq -0.8476 1.99976794 2.24848417 2.63714139 - 30 Bq 0.4238 2.01252836 3.22499538 2.42205212 - 31 Bq 0.4238 2.71300153 2.04498830 3.30787802 + 1 K 19.0000 0.39750634 0.51243913 0.19540226 Atomic Mass ----------- @@ -5960,77 +6871,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7199035801 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0842803942 1.1077719469 2.5655021090 + 14.2723833043 18.3990212449 7.0158779050 - Forming initial guess at 14.3s + Forming initial guess at 14.2s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5407299175635676 - Starting SCF solution at 14.3s + Starting SCF solution at 14.2s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5407299175635676 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5407299175635676 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5407299175635676 Final RHF results ------------------ - Total SCF energy = -593.047233886848 - One-electron energy = -811.804115717607 - Two-electron energy = 219.476785410858 - Nuclear repulsion energy = -0.719903580099 + Total SCF energy = -593.037825174209 + One-electron energy = -811.973372845104 + Two-electron energy = 219.476277588459 + Nuclear repulsion energy = -0.540729917564 - Time for solution = 0.2s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5407299175635676 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00234733 0.03085304 0.07145291 - 2 Bq 0.0000 -0.24230244 -2.56209985 -0.47234503 - 3 Bq 0.0000 -0.63085326 -3.18012711 0.14646006 - 4 Bq 0.0000 -0.41153884 -2.88918718 -1.35564674 - 5 Bq 0.0000 2.54119811 -0.18951825 -0.07366441 - 6 Bq 0.0000 3.19072548 -0.22193973 0.62841260 - 7 Bq 0.0000 3.01315035 -0.22121815 -0.90559301 - 8 Bq 0.0000 -0.11880698 0.43756861 -2.54983941 - 9 Bq 0.0000 0.40526898 1.09364803 -3.00891818 - 10 Bq 0.0000 -0.91385625 0.28993221 -3.06164909 - 11 Bq 0.0000 0.13393464 -0.62750967 2.63518525 - 12 Bq 0.0000 0.75125180 -1.29878679 2.92528135 - 13 Bq 0.0000 0.03327162 0.00310219 3.34795775 - 14 Bq 0.0000 -2.60629336 0.41143980 0.35170632 - 15 Bq 0.0000 -2.93199054 0.65808136 1.21711862 - 16 Bq 0.0000 -3.10228278 0.90671013 -0.29986931 - 17 Bq 0.0000 0.30400962 2.57701130 0.38292440 - 18 Bq 0.0000 0.30556612 2.91143374 1.27958965 - 19 Bq 0.0000 -0.03582105 3.26484211 -0.18913582 - 20 Bq -0.8476 -1.97025933 -2.26763546 -3.65226745 - 21 Bq 0.4238 -2.20871903 -3.20273192 -3.91443573 - 22 Bq 0.4238 -2.79098370 -1.78855719 -3.34098600 - 23 Bq -0.8476 4.24093989 -2.12581811 -0.76211610 - 24 Bq 0.4238 3.95491660 -3.07283839 -0.90821111 - 25 Bq 0.4238 5.21019136 -2.10380323 -0.51702956 - 26 Bq -0.8476 -3.24771325 2.66900385 2.52148889 - 27 Bq 0.4238 -2.51286063 3.32622227 2.35398946 - 28 Bq 0.4238 -4.07340075 3.15653602 2.80530754 - 29 Bq -0.8476 1.99976794 2.24848417 2.63714139 - 30 Bq 0.4238 2.01252836 3.22499538 2.42205212 - 31 Bq 0.4238 2.71300153 2.04498830 3.30787802 + 1 K 19.0000 0.39750634 0.51243913 0.19540226 Atomic Mass ----------- @@ -6038,13 +6929,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7199035801 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0842803942 1.1077719469 2.5655021090 + 14.2723833043 18.3990212449 7.0158779050 @@ -6052,44 +6943,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.004436 0.058304 0.135026 -0.002790 -0.000753 -0.001903 - 2 Bq -0.457885 -4.841667 -0.892603 0.000000 0.000000 0.000000 - 3 Bq -1.192140 -6.009569 0.276769 0.000000 0.000000 0.000000 - 4 Bq -0.777696 -5.459772 -2.561801 0.000000 0.000000 0.000000 - 5 Bq 4.802168 -0.358138 -0.139206 0.000000 0.000000 0.000000 - 6 Bq 6.029597 -0.419405 1.187528 0.000000 0.000000 0.000000 - 7 Bq 5.694029 -0.418042 -1.711323 0.000000 0.000000 0.000000 - 8 Bq -0.224513 0.826885 -4.818498 0.000000 0.000000 0.000000 - 9 Bq 0.765847 2.066695 -5.686031 0.000000 0.000000 0.000000 - 10 Bq -1.726938 0.547892 -5.785678 0.000000 0.000000 0.000000 - 11 Bq 0.253100 -1.185821 4.979778 0.000000 0.000000 0.000000 - 12 Bq 1.419660 -2.454351 5.527980 0.000000 0.000000 0.000000 - 13 Bq 0.062874 0.005862 6.326723 0.000000 0.000000 0.000000 - 14 Bq -4.925180 0.777508 0.664629 0.000000 0.000000 0.000000 - 15 Bq -5.540659 1.243593 2.300021 0.000000 0.000000 0.000000 - 16 Bq -5.862464 1.713434 -0.566671 0.000000 0.000000 0.000000 - 17 Bq 0.574495 4.869845 0.723622 0.000000 0.000000 0.000000 - 18 Bq 0.577436 5.501812 2.418074 0.000000 0.000000 0.000000 - 19 Bq -0.067692 6.169657 -0.357415 0.000000 0.000000 0.000000 - 20 Bq -3.723250 -4.285210 -6.901785 -0.004233 -0.004930 -0.007987 - 21 Bq -4.173874 -6.052286 -7.397211 0.001503 0.002197 0.002709 - 22 Bq -5.274194 -3.379883 -6.313548 0.003052 0.001987 0.003728 - 23 Bq 8.014214 -4.017214 -1.440191 0.008941 -0.004552 -0.001761 - 24 Bq 7.473709 -5.806823 -1.716270 -0.003495 0.002746 0.000867 - 25 Bq 9.845834 -3.975612 -0.977044 -0.003411 0.001399 0.000386 - 26 Bq -6.137288 5.043686 4.764923 -0.006763 0.005486 0.005093 - 27 Bq -4.748618 6.285649 4.448395 0.002818 -0.003690 -0.002554 - 28 Bq -7.697611 5.964988 5.301263 0.002456 -0.001883 -0.001646 - 29 Bq 3.779013 4.249019 4.983475 0.007784 0.008647 0.010001 - 30 Bq 3.803127 6.094358 4.577015 -0.002715 -0.004318 -0.003176 - 31 Bq 5.126829 3.864468 6.250983 -0.003146 -0.002338 -0.003757 + 1 K 0.751178 0.968370 0.369257 -0.005153 -0.000025 -0.002405 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5407299175635676 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -6100,56 +6958,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00182049 0.03077763 0.07229619 - 2 Bq 0.0000 -0.23994824 -2.56155335 -0.47191115 - 3 Bq 0.0000 -0.64748965 -3.21016632 0.10172668 - 4 Bq 0.0000 -0.43824170 -2.93258298 -1.33148413 - 5 Bq 0.0000 2.53978229 -0.18602007 -0.07220115 - 6 Bq 0.0000 3.22899971 -0.22433035 0.59064191 - 7 Bq 0.0000 3.05805863 -0.22357374 -0.87583562 - 8 Bq 0.0000 -0.11815582 0.43663477 -2.54797401 - 9 Bq 0.0000 0.36448346 1.09483279 -3.04765779 - 10 Bq 0.0000 -0.89384712 0.32808522 -3.09785490 - 11 Bq 0.0000 0.13159118 -0.62843144 2.63451682 - 12 Bq 0.0000 0.75483014 -1.27047953 2.97392304 - 13 Bq 0.0000 0.06979287 -0.02823126 3.37734231 - 14 Bq 0.0000 -2.60636923 0.40807487 0.35088100 - 15 Bq 0.0000 -2.96876985 0.69355940 1.18934003 - 16 Bq 0.0000 -3.13113585 0.93051361 -0.25535885 - 17 Bq 0.0000 0.30376163 2.57446419 0.37939593 - 18 Bq 0.0000 0.28249381 2.96302463 1.25370568 - 19 Bq 0.0000 -0.04218055 3.30065541 -0.13908196 - 20 Bq -0.8476 -1.97029893 -2.26766287 -3.65163807 - 21 Bq 0.4238 -2.21147984 -3.20240414 -3.91258109 - 22 Bq 0.4238 -2.78962237 -1.78579491 -3.34097251 - 23 Bq -0.8476 4.24279434 -2.12971583 -0.76284034 - 24 Bq 0.4238 3.95414896 -3.07573710 -0.91024523 - 25 Bq 0.4238 5.21208554 -2.11073080 -0.51765730 - 26 Bq -0.8476 -3.24484053 2.66932020 2.51918606 - 27 Bq 0.4238 -2.52455515 3.34682357 2.37026086 - 28 Bq 0.4238 -4.08319775 3.13138141 2.80842156 - 29 Bq -0.8476 2.00018339 2.24686125 2.63677888 - 30 Bq 0.4238 2.01447005 3.22307714 2.42044843 - 31 Bq 0.4238 2.71320123 2.04307614 3.30765712 + 1 K 19.0000 0.40751551 0.50835535 0.19742582 Atomic Mass ----------- @@ -6157,77 +6985,55 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7250796292 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0653641774 1.1050644402 2.5957798895 + 14.6317602976 18.2523941131 7.0885333979 - Forming initial guess at 14.7s + Forming initial guess at 14.4s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5427457905403832 - Starting SCF solution at 14.7s + Starting SCF solution at 14.4s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5427457905403832 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5427457905403832 Final RHF results ------------------ - Total SCF energy = -593.047506361109 - One-electron energy = -811.799210101915 - Two-electron energy = 219.476783370025 - Nuclear repulsion energy = -0.725079629219 + Total SCF energy = -593.037931374197 + One-electron energy = -811.971463172125 + Two-electron energy = 219.476277588469 + Nuclear repulsion energy = -0.542745790540 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5427457905403832 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00182049 0.03077763 0.07229619 - 2 Bq 0.0000 -0.23994824 -2.56155335 -0.47191115 - 3 Bq 0.0000 -0.64748965 -3.21016632 0.10172668 - 4 Bq 0.0000 -0.43824170 -2.93258298 -1.33148413 - 5 Bq 0.0000 2.53978229 -0.18602007 -0.07220115 - 6 Bq 0.0000 3.22899971 -0.22433035 0.59064191 - 7 Bq 0.0000 3.05805863 -0.22357374 -0.87583562 - 8 Bq 0.0000 -0.11815582 0.43663477 -2.54797401 - 9 Bq 0.0000 0.36448346 1.09483279 -3.04765779 - 10 Bq 0.0000 -0.89384712 0.32808522 -3.09785490 - 11 Bq 0.0000 0.13159118 -0.62843144 2.63451682 - 12 Bq 0.0000 0.75483014 -1.27047953 2.97392304 - 13 Bq 0.0000 0.06979287 -0.02823126 3.37734231 - 14 Bq 0.0000 -2.60636923 0.40807487 0.35088100 - 15 Bq 0.0000 -2.96876985 0.69355940 1.18934003 - 16 Bq 0.0000 -3.13113585 0.93051361 -0.25535885 - 17 Bq 0.0000 0.30376163 2.57446419 0.37939593 - 18 Bq 0.0000 0.28249381 2.96302463 1.25370568 - 19 Bq 0.0000 -0.04218055 3.30065541 -0.13908196 - 20 Bq -0.8476 -1.97029893 -2.26766287 -3.65163807 - 21 Bq 0.4238 -2.21147984 -3.20240414 -3.91258109 - 22 Bq 0.4238 -2.78962237 -1.78579491 -3.34097251 - 23 Bq -0.8476 4.24279434 -2.12971583 -0.76284034 - 24 Bq 0.4238 3.95414896 -3.07573710 -0.91024523 - 25 Bq 0.4238 5.21208554 -2.11073080 -0.51765730 - 26 Bq -0.8476 -3.24484053 2.66932020 2.51918606 - 27 Bq 0.4238 -2.52455515 3.34682357 2.37026086 - 28 Bq 0.4238 -4.08319775 3.13138141 2.80842156 - 29 Bq -0.8476 2.00018339 2.24686125 2.63677888 - 30 Bq 0.4238 2.01447005 3.22307714 2.42044843 - 31 Bq 0.4238 2.71320123 2.04307614 3.30765712 + 1 K 19.0000 0.40751551 0.50835535 0.19742582 Atomic Mass ----------- @@ -6235,13 +7041,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7250796292 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0653641774 1.1050644402 2.5957798895 + 14.6317602976 18.2523941131 7.0885333979 @@ -6249,44 +7055,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.003440 0.058161 0.136620 -0.002758 -0.000819 -0.001938 - 2 Bq -0.453436 -4.840634 -0.891783 0.000000 0.000000 0.000000 - 3 Bq -1.223578 -6.066335 0.192236 0.000000 0.000000 0.000000 - 4 Bq -0.828157 -5.541778 -2.516140 0.000000 0.000000 0.000000 - 5 Bq 4.799493 -0.351527 -0.136440 0.000000 0.000000 0.000000 - 6 Bq 6.101925 -0.423923 1.116151 0.000000 0.000000 0.000000 - 7 Bq 5.778893 -0.422493 -1.655089 0.000000 0.000000 0.000000 - 8 Bq -0.223282 0.825120 -4.814973 0.000000 0.000000 0.000000 - 9 Bq 0.688774 2.068934 -5.759238 0.000000 0.000000 0.000000 - 10 Bq -1.689126 0.619991 -5.854097 0.000000 0.000000 0.000000 - 11 Bq 0.248671 -1.187563 4.978515 0.000000 0.000000 0.000000 - 12 Bq 1.426422 -2.400858 5.619900 0.000000 0.000000 0.000000 - 13 Bq 0.131889 -0.053349 6.382252 0.000000 0.000000 0.000000 - 14 Bq -4.925324 0.771150 0.663069 0.000000 0.000000 0.000000 - 15 Bq -5.610162 1.310637 2.247527 0.000000 0.000000 0.000000 - 16 Bq -5.916989 1.758416 -0.482558 0.000000 0.000000 0.000000 - 17 Bq 0.574026 4.865032 0.716954 0.000000 0.000000 0.000000 - 18 Bq 0.533836 5.599305 2.369160 0.000000 0.000000 0.000000 - 19 Bq -0.079710 6.237334 -0.262827 0.000000 0.000000 0.000000 - 20 Bq -3.723325 -4.285261 -6.900595 -0.004232 -0.004930 -0.007988 - 21 Bq -4.179091 -6.051666 -7.393706 0.001505 0.002197 0.002708 - 22 Bq -5.271622 -3.374663 -6.313523 0.003053 0.001986 0.003732 - 23 Bq 8.017719 -4.024579 -1.441559 0.008923 -0.004549 -0.001760 - 24 Bq 7.472258 -5.812300 -1.720114 -0.003490 0.002745 0.000869 - 25 Bq 9.849413 -3.988703 -0.978230 -0.003404 0.001400 0.000386 - 26 Bq -6.131859 5.044284 4.760571 -0.006772 0.005500 0.005098 - 27 Bq -4.770717 6.324579 4.479144 0.002782 -0.003648 -0.002527 - 28 Bq -7.716125 5.917453 5.307147 0.002469 -0.001873 -0.001652 - 29 Bq 3.779799 4.245952 4.982790 0.007795 0.008649 0.010005 - 30 Bq 3.806796 6.090733 4.573984 -0.002722 -0.004320 -0.003176 - 31 Bq 5.127207 3.860854 6.250566 -0.003149 -0.002338 -0.003758 + 1 K 0.770093 0.960652 0.373081 -0.005134 -0.000053 -0.002414 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5427457905403832 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -6297,56 +7070,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00116151 0.03067521 0.07332506 - 2 Bq 0.0000 -0.24405959 -2.57264515 -0.47468026 - 3 Bq 0.0000 -0.62594685 -3.17122762 0.16696634 - 4 Bq 0.0000 -0.40166144 -2.87369968 -1.36931808 - 5 Bq 0.0000 2.55160291 -0.18279458 -0.07205520 - 6 Bq 0.0000 3.18022146 -0.22091517 0.64852416 - 7 Bq 0.0000 2.99591977 -0.22000720 -0.91884133 - 8 Bq 0.0000 -0.12074462 0.44184167 -2.55788661 - 9 Bq 0.0000 0.42425296 1.09592518 -2.99492388 - 10 Bq 0.0000 -0.92496704 0.27369375 -3.04860198 - 11 Bq 0.0000 0.13519924 -0.63004320 2.64617871 - 12 Bq 0.0000 0.75249758 -1.31300060 2.90763842 - 13 Bq 0.0000 0.01833692 0.01846053 3.34017807 - 14 Bq 0.0000 -2.61708302 0.41363262 0.35265534 - 15 Bq 0.0000 -2.91799127 0.64399920 1.23142417 - 16 Bq 0.0000 -3.09275367 0.89890302 -0.32121340 - 17 Bq 0.0000 0.29886533 2.58589407 0.37976704 - 18 Bq 0.0000 0.31572993 2.88732838 1.28789833 - 19 Bq 0.0000 -0.03622084 3.25546797 -0.21625061 - 20 Bq -0.8476 -1.97037215 -2.26771756 -3.65088813 - 21 Bq 0.4238 -2.21479445 -3.20200443 -3.91043903 - 22 Bq 0.4238 -2.78800880 -1.78256593 -3.34088961 - 23 Bq -0.8476 4.24485607 -2.13422492 -0.76365221 - 24 Bq 0.4238 3.95329917 -3.07911537 -0.91257279 - 25 Bq 0.4238 5.21419282 -2.11862060 -0.51841055 - 26 Bq -0.8476 -3.24138583 2.66967993 2.51649967 - 27 Bq 0.4238 -2.53971739 3.37066989 2.38892563 - 28 Bq 0.4238 -4.09407627 3.10063457 2.81179236 - 29 Bq -0.8476 2.00063926 2.24493655 2.63633567 - 30 Bq 0.4238 2.01672262 3.22082707 2.41866724 - 31 Bq 0.4238 2.71337668 2.04073341 3.30738483 + 1 K 19.0000 0.41761800 0.50324645 0.19937993 Atomic Mass ----------- @@ -6354,77 +7097,285 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7310545109 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0417037098 1.1013871076 2.6327210801 + 14.9944881367 18.0689599345 7.1586953714 + + + + Forming initial guess at 14.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5447605153570727 + + Starting SCF solution at 14.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5447605153570727 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5447605153570727 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5447605153570727 + + + Final RHF results + ------------------ + + Total SCF energy = -593.038037470638 + One-electron energy = -811.969549612319 + Two-electron energy = 219.476272657038 + Nuclear repulsion energy = -0.544760515357 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5447605153570727 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.41761800 0.50324645 0.19937993 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 14.9944881367 18.0689599345 7.1586953714 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.789184 0.950998 0.376773 -0.005114 -0.000082 -0.002419 + + Bq nuclear interaction energy = -0.5447605153570727 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.42779225 0.49714977 0.20126832 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 15.3597925105 17.8500598265 7.2264975331 + + + + Forming initial guess at 14.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5467671954307685 + + Starting SCF solution at 14.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5467671954307685 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5467671954307685 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5467671954307685 + + + Final RHF results + ------------------ + + Total SCF energy = -593.038143096913 + One-electron energy = -811.967648892255 + Two-electron energy = 219.476272990773 + Nuclear repulsion energy = -0.546767195431 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5467671954307685 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.42779225 0.49714977 0.20126832 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 15.3597925105 17.8500598265 7.2264975331 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.808410 0.939477 0.380342 -0.005092 -0.000112 -0.002420 + + Bq nuclear interaction energy = -0.5467671954307685 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.43801503 0.49011059 0.20309573 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 15.7268392221 17.5973196504 7.2921104016 Forming initial guess at 15.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5487588263756840 Starting SCF solution at 15.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5487588263756840 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5487588263756840 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5487588263756840 Final RHF results ------------------ - Total SCF energy = -593.047820908461 - One-electron energy = -811.793548291618 - Two-electron energy = 219.476781894096 - Nuclear repulsion energy = -0.731054510939 + Total SCF energy = -593.038247886600 + One-electron energy = -811.965761524237 + Two-electron energy = 219.476272464013 + Nuclear repulsion energy = -0.548758826376 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5487588263756840 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00116151 0.03067521 0.07332506 - 2 Bq 0.0000 -0.24405959 -2.57264515 -0.47468026 - 3 Bq 0.0000 -0.62594685 -3.17122762 0.16696634 - 4 Bq 0.0000 -0.40166144 -2.87369968 -1.36931808 - 5 Bq 0.0000 2.55160291 -0.18279458 -0.07205520 - 6 Bq 0.0000 3.18022146 -0.22091517 0.64852416 - 7 Bq 0.0000 2.99591977 -0.22000720 -0.91884133 - 8 Bq 0.0000 -0.12074462 0.44184167 -2.55788661 - 9 Bq 0.0000 0.42425296 1.09592518 -2.99492388 - 10 Bq 0.0000 -0.92496704 0.27369375 -3.04860198 - 11 Bq 0.0000 0.13519924 -0.63004320 2.64617871 - 12 Bq 0.0000 0.75249758 -1.31300060 2.90763842 - 13 Bq 0.0000 0.01833692 0.01846053 3.34017807 - 14 Bq 0.0000 -2.61708302 0.41363262 0.35265534 - 15 Bq 0.0000 -2.91799127 0.64399920 1.23142417 - 16 Bq 0.0000 -3.09275367 0.89890302 -0.32121340 - 17 Bq 0.0000 0.29886533 2.58589407 0.37976704 - 18 Bq 0.0000 0.31572993 2.88732838 1.28789833 - 19 Bq 0.0000 -0.03622084 3.25546797 -0.21625061 - 20 Bq -0.8476 -1.97037215 -2.26771756 -3.65088813 - 21 Bq 0.4238 -2.21479445 -3.20200443 -3.91043903 - 22 Bq 0.4238 -2.78800880 -1.78256593 -3.34088961 - 23 Bq -0.8476 4.24485607 -2.13422492 -0.76365221 - 24 Bq 0.4238 3.95329917 -3.07911537 -0.91257279 - 25 Bq 0.4238 5.21419282 -2.11862060 -0.51841055 - 26 Bq -0.8476 -3.24138583 2.66967993 2.51649967 - 27 Bq 0.4238 -2.53971739 3.37066989 2.38892563 - 28 Bq 0.4238 -4.09407627 3.10063457 2.81179236 - 29 Bq -0.8476 2.00063926 2.24493655 2.63633567 - 30 Bq 0.4238 2.01672262 3.22082707 2.41866724 - 31 Bq 0.4238 2.71337668 2.04073341 3.30738483 + 1 K 19.0000 0.43801503 0.49011059 0.20309573 Atomic Mass ----------- @@ -6432,13 +7383,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7310545109 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0417037098 1.1013871076 2.6327210801 + 15.7268392221 17.5973196504 7.2921104016 @@ -6446,44 +7397,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.002195 0.057968 0.138564 -0.002723 -0.000898 -0.001979 - 2 Bq -0.461206 -4.861594 -0.897016 0.000000 0.000000 0.000000 - 3 Bq -1.182868 -5.992751 0.315521 0.000000 0.000000 0.000000 - 4 Bq -0.759030 -5.430505 -2.587636 0.000000 0.000000 0.000000 - 5 Bq 4.821830 -0.345432 -0.136165 0.000000 0.000000 0.000000 - 6 Bq 6.009747 -0.417469 1.225533 0.000000 0.000000 0.000000 - 7 Bq 5.661467 -0.415753 -1.736358 0.000000 0.000000 0.000000 - 8 Bq -0.228174 0.834960 -4.833705 0.000000 0.000000 0.000000 - 9 Bq 0.801722 2.070998 -5.659585 0.000000 0.000000 0.000000 - 10 Bq -1.747934 0.517206 -5.761022 0.000000 0.000000 0.000000 - 11 Bq 0.255490 -1.190609 5.000553 0.000000 0.000000 0.000000 - 12 Bq 1.422014 -2.481211 5.494640 0.000000 0.000000 0.000000 - 13 Bq 0.034652 0.034885 6.312021 0.000000 0.000000 0.000000 - 14 Bq -4.945570 0.781652 0.666422 0.000000 0.000000 0.000000 - 15 Bq -5.514204 1.216982 2.327054 0.000000 0.000000 0.000000 - 16 Bq -5.844457 1.698680 -0.607005 0.000000 0.000000 0.000000 - 17 Bq 0.564774 4.886631 0.717656 0.000000 0.000000 0.000000 - 18 Bq 0.596643 5.456259 2.433775 0.000000 0.000000 0.000000 - 19 Bq -0.068447 6.151942 -0.408654 0.000000 0.000000 0.000000 - 20 Bq -3.723463 -4.285365 -6.899178 -0.004231 -0.004930 -0.007988 - 21 Bq -4.185355 -6.050911 -7.389658 0.001507 0.002197 0.002707 - 22 Bq -5.268573 -3.368561 -6.313366 0.003054 0.001985 0.003738 - 23 Bq 8.021615 -4.033100 -1.443093 0.008903 -0.004545 -0.001758 - 24 Bq 7.470652 -5.818684 -1.724513 -0.003485 0.002744 0.000870 - 25 Bq 9.853396 -4.003612 -0.979654 -0.003396 0.001401 0.000386 - 26 Bq -6.125331 5.044964 4.755495 -0.006782 0.005516 0.005104 - 27 Bq -4.799370 6.369642 4.514415 0.002741 -0.003600 -0.002494 - 28 Bq -7.736682 5.859350 5.313517 0.002486 -0.001862 -0.001661 - 29 Bq 3.780660 4.242315 4.981952 0.007808 0.008651 0.010010 - 30 Bq 3.811053 6.086481 4.570618 -0.002729 -0.004322 -0.003176 - 31 Bq 5.127538 3.856427 6.250051 -0.003153 -0.002337 -0.003760 + 1 K 0.827728 0.926175 0.383795 -0.005068 -0.000142 -0.002417 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5487588263756840 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -6494,56 +7412,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00050335 0.03061442 0.07457223 - 2 Bq 0.0000 -0.23633998 -2.56450989 -0.47200421 - 3 Bq 0.0000 -0.67445324 -3.25785076 0.02113289 - 4 Bq 0.0000 -0.48381043 -3.00495531 -1.28478672 - 5 Bq 0.0000 2.54113994 -0.17718059 -0.06900360 - 6 Bq 0.0000 3.29192995 -0.22961620 0.52210880 - 7 Bq 0.0000 3.13270011 -0.22873683 -0.81950192 - 8 Bq 0.0000 -0.11774708 0.43662758 -2.54755235 - 9 Bq 0.0000 0.29127882 1.09288977 -3.11134908 - 10 Bq 0.0000 -0.85455891 0.39450720 -3.15680060 - 11 Bq 0.0000 0.12782529 -0.63106589 2.63746021 - 12 Bq 0.0000 0.75803862 -1.21739380 3.05567036 - 13 Bq 0.0000 0.13387879 -0.08531216 3.42356797 - 14 Bq 0.0000 -2.61061192 0.40280191 0.34972966 - 15 Bq 0.0000 -3.02889083 0.75352830 1.13578484 - 16 Bq 0.0000 -3.17663837 0.96890125 -0.17466986 - 17 Bq 0.0000 0.30131563 2.57333310 0.37187897 - 18 Bq 0.0000 0.24304957 3.04854520 1.20050888 - 19 Bq 0.0000 -0.05049308 3.35748213 -0.04906074 - 20 Bq -0.8476 -1.97049547 -2.26781683 -3.64999586 - 21 Bq 0.4238 -2.21878352 -3.20151181 -3.90800247 - 22 Bq 0.4238 -2.78610239 -1.77879678 -3.34072993 - 23 Bq -0.8476 4.24730416 -2.13966065 -0.76465022 - 24 Bq 0.4238 3.95255205 -3.08330225 -0.91519021 - 25 Bq 0.4238 5.21667105 -2.12776208 -0.51932027 - 26 Bq -0.8476 -3.23725222 2.67010314 2.51341024 - 27 Bq 0.4238 -2.55947308 3.39805601 2.40996672 - 28 Bq 0.4238 -4.10581620 3.06305271 2.81538336 - 29 Bq -0.8476 2.00112597 2.24264617 2.63577730 - 30 Bq 0.4238 2.01929882 3.21818587 2.41670547 - 31 Bq 0.4238 2.71349029 2.03786454 3.30704622 + 1 K 19.0000 0.44826178 0.48218035 0.20486784 Atomic Mass ----------- @@ -6551,77 +7439,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7378634756 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0180727489 1.0992042725 2.6775005104 + 16.0947467468 17.3125859519 7.3557374093 - Forming initial guess at 15.3s + Forming initial guess at 15.2s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5507285974366827 - Starting SCF solution at 15.3s + Starting SCF solution at 15.2s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5507285974366827 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5507285974366827 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5507285974366827 Final RHF results ------------------ - Total SCF energy = -593.048179396476 - One-electron energy = -811.787094881437 - Two-electron energy = 219.476778960574 - Nuclear repulsion energy = -0.737863475614 + Total SCF energy = -593.038351482734 + One-electron energy = -811.963896746608 + Two-electron energy = 219.476273861311 + Nuclear repulsion energy = -0.550728597437 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5507285974366827 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00050335 0.03061442 0.07457223 - 2 Bq 0.0000 -0.23633998 -2.56450989 -0.47200421 - 3 Bq 0.0000 -0.67445324 -3.25785076 0.02113289 - 4 Bq 0.0000 -0.48381043 -3.00495531 -1.28478672 - 5 Bq 0.0000 2.54113994 -0.17718059 -0.06900360 - 6 Bq 0.0000 3.29192995 -0.22961620 0.52210880 - 7 Bq 0.0000 3.13270011 -0.22873683 -0.81950192 - 8 Bq 0.0000 -0.11774708 0.43662758 -2.54755235 - 9 Bq 0.0000 0.29127882 1.09288977 -3.11134908 - 10 Bq 0.0000 -0.85455891 0.39450720 -3.15680060 - 11 Bq 0.0000 0.12782529 -0.63106589 2.63746021 - 12 Bq 0.0000 0.75803862 -1.21739380 3.05567036 - 13 Bq 0.0000 0.13387879 -0.08531216 3.42356797 - 14 Bq 0.0000 -2.61061192 0.40280191 0.34972966 - 15 Bq 0.0000 -3.02889083 0.75352830 1.13578484 - 16 Bq 0.0000 -3.17663837 0.96890125 -0.17466986 - 17 Bq 0.0000 0.30131563 2.57333310 0.37187897 - 18 Bq 0.0000 0.24304957 3.04854520 1.20050888 - 19 Bq 0.0000 -0.05049308 3.35748213 -0.04906074 - 20 Bq -0.8476 -1.97049547 -2.26781683 -3.64999586 - 21 Bq 0.4238 -2.21878352 -3.20151181 -3.90800247 - 22 Bq 0.4238 -2.78610239 -1.77879678 -3.34072993 - 23 Bq -0.8476 4.24730416 -2.13966065 -0.76465022 - 24 Bq 0.4238 3.95255205 -3.08330225 -0.91519021 - 25 Bq 0.4238 5.21667105 -2.12776208 -0.51932027 - 26 Bq -0.8476 -3.23725222 2.67010314 2.51341024 - 27 Bq 0.4238 -2.55947308 3.39805601 2.40996672 - 28 Bq 0.4238 -4.10581620 3.06305271 2.81538336 - 29 Bq -0.8476 2.00112597 2.24264617 2.63577730 - 30 Bq 0.4238 2.01929882 3.21818587 2.41670547 - 31 Bq 0.4238 2.71349029 2.03786454 3.30704622 + 1 K 19.0000 0.44826178 0.48218035 0.20486784 Atomic Mass ----------- @@ -6629,13 +7497,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7378634756 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0180727489 1.0992042725 2.6775005104 + 16.0947467468 17.3125859519 7.3557374093 @@ -6643,44 +7511,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.000951 0.057853 0.140921 -0.002686 -0.000989 -0.002027 - 2 Bq -0.446618 -4.846221 -0.891959 0.000000 0.000000 0.000000 - 3 Bq -1.274532 -6.156445 0.039935 0.000000 0.000000 0.000000 - 4 Bq -0.914269 -5.678542 -2.427895 0.000000 0.000000 0.000000 - 5 Bq 4.802058 -0.334823 -0.130398 0.000000 0.000000 0.000000 - 6 Bq 6.220846 -0.433912 0.986643 0.000000 0.000000 0.000000 - 7 Bq 5.919945 -0.432250 -1.548634 0.000000 0.000000 0.000000 - 8 Bq -0.222510 0.825106 -4.814176 0.000000 0.000000 0.000000 - 9 Bq 0.550437 2.065262 -5.879597 0.000000 0.000000 0.000000 - 10 Bq -1.614882 0.745511 -5.965488 0.000000 0.000000 0.000000 - 11 Bq 0.241555 -1.192542 4.984077 0.000000 0.000000 0.000000 - 12 Bq 1.432485 -2.300541 5.774380 0.000000 0.000000 0.000000 - 13 Bq 0.252994 -0.161217 6.469605 0.000000 0.000000 0.000000 - 14 Bq -4.933341 0.761185 0.660893 0.000000 0.000000 0.000000 - 15 Bq -5.723774 1.423962 2.146322 0.000000 0.000000 0.000000 - 16 Bq -6.002976 1.830958 -0.330078 0.000000 0.000000 0.000000 - 17 Bq 0.569404 4.862894 0.702749 0.000000 0.000000 0.000000 - 18 Bq 0.459297 5.760915 2.268633 0.000000 0.000000 0.000000 - 19 Bq -0.095418 6.344721 -0.092711 0.000000 0.000000 0.000000 - 20 Bq -3.723696 -4.285552 -6.897492 -0.004230 -0.004929 -0.007989 - 21 Bq -4.192893 -6.049980 -7.385054 0.001509 0.002196 0.002706 - 22 Bq -5.264970 -3.361439 -6.313064 0.003056 0.001983 0.003744 - 23 Bq 8.026241 -4.043372 -1.444979 0.008878 -0.004540 -0.001757 - 24 Bq 7.469240 -5.826596 -1.729459 -0.003478 0.002742 0.000872 - 25 Bq 9.858079 -4.020887 -0.981373 -0.003386 0.001402 0.000386 - 26 Bq -6.117520 5.045763 4.749657 -0.006793 0.005534 0.005112 - 27 Bq -4.836703 6.421395 4.554177 0.002695 -0.003543 -0.002456 - 28 Bq -7.758868 5.788330 5.320303 0.002506 -0.001850 -0.001671 - 29 Bq 3.781580 4.237987 4.980897 0.007824 0.008655 0.010018 - 30 Bq 3.815921 6.081489 4.566911 -0.002737 -0.004324 -0.003176 - 31 Bq 5.127753 3.851006 6.249411 -0.003158 -0.002337 -0.003763 + 1 K 0.847092 0.911189 0.387144 -0.005042 -0.000173 -0.002410 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5507285974366827 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -6691,56 +7526,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00095384 0.03065603 0.07371857 - 2 Bq 0.0000 -0.24149202 -2.56985843 -0.47377402 - 3 Bq 0.0000 -0.64273299 -3.20088102 0.12344080 - 4 Bq 0.0000 -0.42819296 -2.91628212 -1.34611706 - 5 Bq 0.0000 2.54805953 -0.18100626 -0.07106791 - 6 Bq 0.0000 3.21774035 -0.22379834 0.61124130 - 7 Bq 0.0000 3.04064748 -0.22289311 -0.89048942 - 8 Bq 0.0000 -0.11973528 0.44007639 -2.55439707 - 9 Bq 0.0000 0.38443258 1.09753138 -3.03337214 - 10 Bq 0.0000 -0.90589643 0.31115592 -3.08466036 - 11 Bq 0.0000 0.13275078 -0.63035782 2.64319481 - 12 Bq 0.0000 0.75663169 -1.28547376 2.95535676 - 13 Bq 0.0000 0.05434072 -0.01177077 3.36917753 - 14 Bq 0.0000 -2.61483600 0.41002608 0.35167905 - 15 Bq 0.0000 -2.95424148 0.67952194 1.20492306 - 16 Bq 0.0000 -3.12122027 0.92302843 -0.27780690 - 17 Bq 0.0000 0.29973893 2.58162883 0.37719173 - 18 Bq 0.0000 0.29287825 2.93964094 1.26467675 - 19 Bq 0.0000 -0.04239961 3.29100407 -0.16647819 - 20 Bq -0.8476 -1.97041094 -2.26774884 -3.65060661 - 21 Bq 0.4238 -2.21605341 -3.20185075 -3.90967075 - 22 Bq 0.4238 -2.78740886 -1.78137556 -3.34083857 - 23 Bq -0.8476 4.24562845 -2.13593995 -0.76396712 - 24 Bq 0.4238 3.95306290 -3.08043781 -0.91339890 - 25 Bq 0.4238 5.21497615 -2.12150484 -0.51869723 - 26 Bq -0.8476 -3.24008041 2.66979971 2.51552304 - 27 Bq 0.4238 -2.54581614 3.37944891 2.39554052 - 28 Bq 0.4238 -4.09793354 3.08885673 2.81297872 - 29 Bq -0.8476 2.00079283 2.24421384 2.63615950 - 30 Bq 0.4238 2.01753548 3.21999433 2.41804810 - 31 Bq 0.4238 2.71341256 2.03982819 3.30727802 + 1 K 19.0000 0.45850684 0.47341485 0.20659107 Atomic Mass ----------- @@ -6748,77 +7553,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7332403839 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0342475409 1.1006983676 2.6468501288 + 16.4625936608 16.9978624783 7.4176099092 - Forming initial guess at 15.7s + Forming initial guess at 15.4s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5526699385139933 - Starting SCF solution at 15.7s + Starting SCF solution at 15.4s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5526699385139933 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5526699385139933 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5526699385139933 Final RHF results ------------------ - Total SCF energy = -593.047935990688 - One-electron energy = -811.791477868375 - Two-electron energy = 219.476782261561 - Nuclear repulsion energy = -0.733240383874 + Total SCF energy = -593.038453541451 + One-electron energy = -811.962059473690 + Two-electron energy = 219.476275870753 + Nuclear repulsion energy = -0.552669938514 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5526699385139933 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00095384 0.03065603 0.07371857 - 2 Bq 0.0000 -0.24149202 -2.56985843 -0.47377402 - 3 Bq 0.0000 -0.64273299 -3.20088102 0.12344080 - 4 Bq 0.0000 -0.42819296 -2.91628212 -1.34611706 - 5 Bq 0.0000 2.54805953 -0.18100626 -0.07106791 - 6 Bq 0.0000 3.21774035 -0.22379834 0.61124130 - 7 Bq 0.0000 3.04064748 -0.22289311 -0.89048942 - 8 Bq 0.0000 -0.11973528 0.44007639 -2.55439707 - 9 Bq 0.0000 0.38443258 1.09753138 -3.03337214 - 10 Bq 0.0000 -0.90589643 0.31115592 -3.08466036 - 11 Bq 0.0000 0.13275078 -0.63035782 2.64319481 - 12 Bq 0.0000 0.75663169 -1.28547376 2.95535676 - 13 Bq 0.0000 0.05434072 -0.01177077 3.36917753 - 14 Bq 0.0000 -2.61483600 0.41002608 0.35167905 - 15 Bq 0.0000 -2.95424148 0.67952194 1.20492306 - 16 Bq 0.0000 -3.12122027 0.92302843 -0.27780690 - 17 Bq 0.0000 0.29973893 2.58162883 0.37719173 - 18 Bq 0.0000 0.29287825 2.93964094 1.26467675 - 19 Bq 0.0000 -0.04239961 3.29100407 -0.16647819 - 20 Bq -0.8476 -1.97041094 -2.26774884 -3.65060661 - 21 Bq 0.4238 -2.21605341 -3.20185075 -3.90967075 - 22 Bq 0.4238 -2.78740886 -1.78137556 -3.34083857 - 23 Bq -0.8476 4.24562845 -2.13593995 -0.76396712 - 24 Bq 0.4238 3.95306290 -3.08043781 -0.91339890 - 25 Bq 0.4238 5.21497615 -2.12150484 -0.51869723 - 26 Bq -0.8476 -3.24008041 2.66979971 2.51552304 - 27 Bq 0.4238 -2.54581614 3.37944891 2.39554052 - 28 Bq 0.4238 -4.09793354 3.08885673 2.81297872 - 29 Bq -0.8476 2.00079283 2.24421384 2.63615950 - 30 Bq 0.4238 2.01753548 3.21999433 2.41804810 - 31 Bq 0.4238 2.71341256 2.03982819 3.30727802 + 1 K 19.0000 0.45850684 0.47341485 0.20659107 Atomic Mass ----------- @@ -6826,13 +7611,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7332403839 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0342475409 1.1006983676 2.6468501288 + 16.4625936608 16.9978624783 7.4176099092 @@ -6840,44 +7625,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.001803 0.057931 0.139308 -0.002711 -0.000927 -0.001994 - 2 Bq -0.456354 -4.856328 -0.895303 0.000000 0.000000 0.000000 - 3 Bq -1.214589 -6.048788 0.233269 0.000000 0.000000 0.000000 - 4 Bq -0.809167 -5.510974 -2.543792 0.000000 0.000000 0.000000 - 5 Bq 4.815134 -0.342052 -0.134299 0.000000 0.000000 0.000000 - 6 Bq 6.080648 -0.422918 1.155079 0.000000 0.000000 0.000000 - 7 Bq 5.745991 -0.421207 -1.682781 0.000000 0.000000 0.000000 - 8 Bq -0.226267 0.831624 -4.827111 0.000000 0.000000 0.000000 - 9 Bq 0.726472 2.074034 -5.732242 0.000000 0.000000 0.000000 - 10 Bq -1.711896 0.587999 -5.829163 0.000000 0.000000 0.000000 - 11 Bq 0.250863 -1.191204 4.994914 0.000000 0.000000 0.000000 - 12 Bq 1.429827 -2.429193 5.584814 0.000000 0.000000 0.000000 - 13 Bq 0.102689 -0.022244 6.366822 0.000000 0.000000 0.000000 - 14 Bq -4.941324 0.774837 0.664577 0.000000 0.000000 0.000000 - 15 Bq -5.582707 1.284110 2.276974 0.000000 0.000000 0.000000 - 16 Bq -5.898251 1.744271 -0.524979 0.000000 0.000000 0.000000 - 17 Bq 0.566424 4.878571 0.712789 0.000000 0.000000 0.000000 - 18 Bq 0.553460 5.555116 2.389893 0.000000 0.000000 0.000000 - 19 Bq -0.080124 6.219096 -0.314598 0.000000 0.000000 0.000000 - 20 Bq -3.723537 -4.285424 -6.898646 -0.004231 -0.004930 -0.007988 - 21 Bq -4.187734 -6.050621 -7.388206 0.001507 0.002197 0.002707 - 22 Bq -5.267439 -3.366312 -6.313269 0.003055 0.001984 0.003740 - 23 Bq 8.023074 -4.036341 -1.443689 0.008895 -0.004543 -0.001758 - 24 Bq 7.470206 -5.821183 -1.726074 -0.003483 0.002743 0.000871 - 25 Bq 9.854876 -4.009063 -0.980196 -0.003392 0.001401 0.000386 - 26 Bq -6.122864 5.045190 4.753649 -0.006785 0.005521 0.005107 - 27 Bq -4.810895 6.386232 4.526915 0.002726 -0.003582 -0.002482 - 28 Bq -7.743972 5.837093 5.315759 0.002492 -0.001858 -0.001664 - 29 Bq 3.780950 4.240949 4.981619 0.007813 0.008652 0.010013 - 30 Bq 3.812589 6.084907 4.569448 -0.002731 -0.004323 -0.003176 - 31 Bq 5.127606 3.854716 6.249849 -0.003154 -0.002337 -0.003761 + 1 K 0.866452 0.894624 0.390401 -0.005015 -0.000204 -0.002399 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5526699385139933 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -6888,56 +7640,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00052985 0.03060547 0.07447361 - 2 Bq 0.0000 -0.24183240 -2.57332084 -0.47451080 - 3 Bq 0.0000 -0.64289128 -3.20100816 0.12632982 - 4 Bq 0.0000 -0.42754642 -2.91534426 -1.34879867 - 5 Bq 0.0000 2.55143011 -0.17840110 -0.07039076 - 6 Bq 0.0000 3.21809506 -0.22379662 0.61469763 - 7 Bq 0.0000 3.03931884 -0.22281329 -0.89248685 - 8 Bq 0.0000 -0.12033278 0.44144369 -2.55685892 - 9 Bq 0.0000 0.38716215 1.09870826 -3.03257021 - 10 Bq 0.0000 -0.90808094 0.30926972 -3.08395652 - 11 Bq 0.0000 0.13293135 -0.63130612 2.64681569 - 12 Bq 0.0000 0.75772244 -1.28781171 2.95420072 - 13 Bq 0.0000 0.05282398 -0.00929412 3.36968004 - 14 Bq 0.0000 -2.61846398 0.41039998 0.35189808 - 15 Bq 0.0000 -2.95313427 0.67833014 1.20750212 - 16 Bq 0.0000 -3.12094787 0.92296202 -0.28106251 - 17 Bq 0.0000 0.29796274 2.58439576 0.37575952 - 18 Bq 0.0000 0.29414190 2.93659961 1.26558368 - 19 Bq 0.0000 -0.04331255 3.29163563 -0.17122489 - 20 Bq -0.8476 -1.97049209 -2.26781611 -3.65007260 - 21 Bq 0.4238 -2.21845132 -3.20155386 -3.90824053 - 22 Bq 0.4238 -2.78627293 -1.77913354 -3.34073200 - 23 Bq -0.8476 4.24702167 -2.13911444 -0.76453424 - 24 Bq 0.4238 3.95260454 -3.08288102 -0.91494604 - 25 Bq 0.4238 5.21639606 -2.12683463 -0.51925276 - 26 Bq -0.8476 -3.23760356 2.67002881 2.51369038 - 27 Bq 0.4238 -2.55783907 3.39577704 2.40781197 - 28 Bq 0.4238 -4.10486425 3.06626111 2.81511926 - 29 Bq -0.8476 2.00107186 2.24284735 2.63582388 - 30 Bq 0.4238 2.01905659 3.21842581 2.41690934 - 31 Bq 0.4238 2.71346203 2.03809856 3.30707536 + 1 K 19.0000 0.46872354 0.46387264 0.20827252 Atomic Mass ----------- @@ -6945,77 +7667,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7372955067 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0190240970 1.0988830747 2.6739596732 + 16.8294220596 16.6552513711 7.4779818419 - Forming initial guess at 16.0s + Forming initial guess at 15.6s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5545764862612044 - Starting SCF solution at 16.0s + Starting SCF solution at 15.6s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5545764862612044 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5545764862612044 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5545764862612044 Final RHF results ------------------ - Total SCF energy = -593.048149493740 - One-electron energy = -811.787632962300 - Two-electron energy = 219.476778975222 - Nuclear repulsion energy = -0.737295506662 + Total SCF energy = -593.038553730170 + One-electron energy = -811.960256253542 + Two-electron energy = 219.476279009634 + Nuclear repulsion energy = -0.554576486261 - Time for solution = 0.2s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5545764862612044 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00052985 0.03060547 0.07447361 - 2 Bq 0.0000 -0.24183240 -2.57332084 -0.47451080 - 3 Bq 0.0000 -0.64289128 -3.20100816 0.12632982 - 4 Bq 0.0000 -0.42754642 -2.91534426 -1.34879867 - 5 Bq 0.0000 2.55143011 -0.17840110 -0.07039076 - 6 Bq 0.0000 3.21809506 -0.22379662 0.61469763 - 7 Bq 0.0000 3.03931884 -0.22281329 -0.89248685 - 8 Bq 0.0000 -0.12033278 0.44144369 -2.55685892 - 9 Bq 0.0000 0.38716215 1.09870826 -3.03257021 - 10 Bq 0.0000 -0.90808094 0.30926972 -3.08395652 - 11 Bq 0.0000 0.13293135 -0.63130612 2.64681569 - 12 Bq 0.0000 0.75772244 -1.28781171 2.95420072 - 13 Bq 0.0000 0.05282398 -0.00929412 3.36968004 - 14 Bq 0.0000 -2.61846398 0.41039998 0.35189808 - 15 Bq 0.0000 -2.95313427 0.67833014 1.20750212 - 16 Bq 0.0000 -3.12094787 0.92296202 -0.28106251 - 17 Bq 0.0000 0.29796274 2.58439576 0.37575952 - 18 Bq 0.0000 0.29414190 2.93659961 1.26558368 - 19 Bq 0.0000 -0.04331255 3.29163563 -0.17122489 - 20 Bq -0.8476 -1.97049209 -2.26781611 -3.65007260 - 21 Bq 0.4238 -2.21845132 -3.20155386 -3.90824053 - 22 Bq 0.4238 -2.78627293 -1.77913354 -3.34073200 - 23 Bq -0.8476 4.24702167 -2.13911444 -0.76453424 - 24 Bq 0.4238 3.95260454 -3.08288102 -0.91494604 - 25 Bq 0.4238 5.21639606 -2.12683463 -0.51925276 - 26 Bq -0.8476 -3.23760356 2.67002881 2.51369038 - 27 Bq 0.4238 -2.55783907 3.39577704 2.40781197 - 28 Bq 0.4238 -4.10486425 3.06626111 2.81511926 - 29 Bq -0.8476 2.00107186 2.24284735 2.63582388 - 30 Bq 0.4238 2.01905659 3.21842581 2.41690934 - 31 Bq 0.4238 2.71346203 2.03809856 3.30707536 + 1 K 19.0000 0.46872354 0.46387264 0.20827252 Atomic Mass ----------- @@ -7023,13 +7725,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7372955067 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0190240970 1.0988830747 2.6739596732 + 16.8294220596 16.6552513711 7.4779818419 @@ -7037,44 +7739,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.001001 0.057836 0.140735 -0.002690 -0.000981 -0.002023 - 2 Bq -0.456997 -4.862871 -0.896695 0.000000 0.000000 0.000000 - 3 Bq -1.214888 -6.049028 0.238729 0.000000 0.000000 0.000000 - 4 Bq -0.807946 -5.509202 -2.548860 0.000000 0.000000 0.000000 - 5 Bq 4.821504 -0.337129 -0.133019 0.000000 0.000000 0.000000 - 6 Bq 6.081318 -0.422914 1.161610 0.000000 0.000000 0.000000 - 7 Bq 5.743480 -0.421056 -1.686556 0.000000 0.000000 0.000000 - 8 Bq -0.227396 0.834208 -4.831763 0.000000 0.000000 0.000000 - 9 Bq 0.731630 2.076258 -5.730727 0.000000 0.000000 0.000000 - 10 Bq -1.716024 0.584435 -5.827833 0.000000 0.000000 0.000000 - 11 Bq 0.251204 -1.192996 5.001756 0.000000 0.000000 0.000000 - 12 Bq 1.431888 -2.433611 5.582630 0.000000 0.000000 0.000000 - 13 Bq 0.099823 -0.017563 6.367772 0.000000 0.000000 0.000000 - 14 Bq -4.948179 0.775544 0.664991 0.000000 0.000000 0.000000 - 15 Bq -5.580615 1.281858 2.281848 0.000000 0.000000 0.000000 - 16 Bq -5.897736 1.744145 -0.531131 0.000000 0.000000 0.000000 - 17 Bq 0.563068 4.883800 0.710083 0.000000 0.000000 0.000000 - 18 Bq 0.555848 5.549369 2.391606 0.000000 0.000000 0.000000 - 19 Bq -0.081849 6.220289 -0.323568 0.000000 0.000000 0.000000 - 20 Bq -3.723690 -4.285551 -6.897637 -0.004230 -0.004929 -0.007989 - 21 Bq -4.192265 -6.050060 -7.385504 0.001509 0.002196 0.002706 - 22 Bq -5.265292 -3.362075 -6.313068 0.003056 0.001984 0.003744 - 23 Bq 8.025707 -4.042340 -1.444760 0.008881 -0.004541 -0.001757 - 24 Bq 7.469340 -5.825800 -1.728997 -0.003479 0.002742 0.000872 - 25 Bq 9.857559 -4.019135 -0.981245 -0.003387 0.001402 0.000386 - 26 Bq -6.118184 5.045623 4.750186 -0.006792 0.005533 0.005111 - 27 Bq -4.833615 6.417088 4.550105 0.002699 -0.003548 -0.002459 - 28 Bq -7.757069 5.794393 5.319804 0.002504 -0.001851 -0.001670 - 29 Bq 3.781478 4.238367 4.980985 0.007822 0.008654 0.010017 - 30 Bq 3.815464 6.081943 4.567296 -0.002736 -0.004324 -0.003176 - 31 Bq 5.127700 3.851448 6.249466 -0.003157 -0.002337 -0.003763 + 1 K 0.885759 0.876592 0.393578 -0.004986 -0.000235 -0.002384 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5545764862612044 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -7085,56 +7754,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00004430 0.03055627 0.07538881 - 2 Bq 0.0000 -0.24174002 -2.57659435 -0.47515216 - 3 Bq 0.0000 -0.64603075 -3.20635375 0.12133853 - 4 Bq 0.0000 -0.43165664 -2.92198080 -1.34721230 - 5 Bq 0.0000 2.55446385 -0.17523456 -0.06947672 - 6 Bq 0.0000 3.22527170 -0.22437643 0.61129556 - 7 Bq 0.0000 3.04607528 -0.22330381 -0.88914543 - 8 Bq 0.0000 -0.12081009 0.44263254 -2.55889527 - 9 Bq 0.0000 0.38266301 1.10007974 -3.03861086 - 10 Bq 0.0000 -0.90671046 0.31413712 -3.08964807 - 11 Bq 0.0000 0.13268799 -0.63240064 2.65023797 - 12 Bq 0.0000 0.75950347 -1.28511347 2.96155352 - 13 Bq 0.0000 0.05779991 -0.01229011 3.37529225 - 14 Bq 0.0000 -2.62202002 0.41014888 0.35195363 - 15 Bq 0.0000 -2.95845000 0.68350274 1.20514856 - 16 Bq 0.0000 -3.12568609 0.92718456 -0.27641218 - 17 Bq 0.0000 0.29617858 2.58663629 0.37371452 - 18 Bq 0.0000 0.29118672 2.94310285 1.26183380 - 19 Bq 0.0000 -0.04532870 3.29879079 -0.16670916 - 20 Bq -0.8476 -1.97060608 -2.26791509 -3.64943541 - 21 Bq 0.4238 -2.22133987 -3.20118957 -3.90659703 - 22 Bq 0.4238 -2.78492382 -1.77648887 -3.34058650 - 23 Bq -0.8476 4.24863063 -2.14286715 -0.76520010 - 24 Bq 0.4238 3.95212954 -3.08580238 -0.91672859 - 25 Bq 0.4238 5.21803300 -2.13301819 -0.51991934 - 26 Bq -0.8476 -3.23464980 2.67029772 2.51155671 - 27 Bq 0.4238 -2.57302589 3.41473891 2.42176966 - 28 Bq 0.4238 -4.11246311 3.03885642 2.81751236 - 29 Bq -0.8476 2.00137707 2.24121893 2.63541175 - 30 Bq 0.4238 2.02081779 3.21657290 2.41562288 - 31 Bq 0.4238 2.71347621 2.03600475 3.30682996 + 1 K 19.0000 0.47888419 0.45361356 0.20991973 Atomic Mass ----------- @@ -7142,77 +7781,285 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7419717912 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0015904361 1.0971167023 2.7068195480 + 17.1942382045 16.2869014412 7.5371246358 + + + + Forming initial guess at 15.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5564421702168720 + + Starting SCF solution at 15.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5564421702168720 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5564421702168720 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5564421702168720 + + + Final RHF results + ------------------ + + Total SCF energy = -593.038651732013 + One-electron energy = -811.958492522813 + Two-electron energy = 219.476282961017 + Nuclear repulsion energy = -0.556442170217 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5564421702168720 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.47888419 0.45361356 0.20991973 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 17.1942382045 16.2869014412 7.5371246358 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.904960 0.857205 0.396691 -0.004957 -0.000266 -0.002366 + + Bq nuclear interaction energy = -0.5564421702168720 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.48896010 0.44269756 0.21154063 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 17.5560114881 15.8949645940 7.5953227077 + + + + Forming initial guess at 16.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5582611387508758 + + Starting SCF solution at 16.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5582611387508758 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5582611387508758 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5582611387508758 + + + Final RHF results + ------------------ + + Total SCF energy = -593.038747241808 + One-electron energy = -811.956773878559 + Two-electron energy = 219.476287775502 + Nuclear repulsion energy = -0.558261138751 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5582611387508758 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.48896010 0.44269756 0.21154063 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 17.5560114881 15.8949645940 7.5953227077 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.924001 0.836577 0.399754 -0.004926 -0.000296 -0.002344 + + Bq nuclear interaction energy = -0.5582611387508758 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.49892147 0.43118366 0.21314340 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 17.9136725694 15.4815605283 7.6528697497 Forming initial guess at 16.3s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5600278357889108 Starting SCF solution at 16.3s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5600278357889108 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5600278357889108 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5600278357889108 Final RHF results ------------------ - Total SCF energy = -593.048395716174 - One-electron energy = -811.783201309676 - Two-electron energy = 219.476777384706 - Nuclear repulsion energy = -0.741971791205 + Total SCF energy = -593.038839970099 + One-electron energy = -811.955105466906 + Two-electron energy = 219.476293332596 + Nuclear repulsion energy = -0.560027835789 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5600278357889108 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00004430 0.03055627 0.07538881 - 2 Bq 0.0000 -0.24174002 -2.57659435 -0.47515216 - 3 Bq 0.0000 -0.64603075 -3.20635375 0.12133853 - 4 Bq 0.0000 -0.43165664 -2.92198080 -1.34721230 - 5 Bq 0.0000 2.55446385 -0.17523456 -0.06947672 - 6 Bq 0.0000 3.22527170 -0.22437643 0.61129556 - 7 Bq 0.0000 3.04607528 -0.22330381 -0.88914543 - 8 Bq 0.0000 -0.12081009 0.44263254 -2.55889527 - 9 Bq 0.0000 0.38266301 1.10007974 -3.03861086 - 10 Bq 0.0000 -0.90671046 0.31413712 -3.08964807 - 11 Bq 0.0000 0.13268799 -0.63240064 2.65023797 - 12 Bq 0.0000 0.75950347 -1.28511347 2.96155352 - 13 Bq 0.0000 0.05779991 -0.01229011 3.37529225 - 14 Bq 0.0000 -2.62202002 0.41014888 0.35195363 - 15 Bq 0.0000 -2.95845000 0.68350274 1.20514856 - 16 Bq 0.0000 -3.12568609 0.92718456 -0.27641218 - 17 Bq 0.0000 0.29617858 2.58663629 0.37371452 - 18 Bq 0.0000 0.29118672 2.94310285 1.26183380 - 19 Bq 0.0000 -0.04532870 3.29879079 -0.16670916 - 20 Bq -0.8476 -1.97060608 -2.26791509 -3.64943541 - 21 Bq 0.4238 -2.22133987 -3.20118957 -3.90659703 - 22 Bq 0.4238 -2.78492382 -1.77648887 -3.34058650 - 23 Bq -0.8476 4.24863063 -2.14286715 -0.76520010 - 24 Bq 0.4238 3.95212954 -3.08580238 -0.91672859 - 25 Bq 0.4238 5.21803300 -2.13301819 -0.51991934 - 26 Bq -0.8476 -3.23464980 2.67029772 2.51155671 - 27 Bq 0.4238 -2.57302589 3.41473891 2.42176966 - 28 Bq 0.4238 -4.11246311 3.03885642 2.81751236 - 29 Bq -0.8476 2.00137707 2.24121893 2.63541175 - 30 Bq 0.4238 2.02081779 3.21657290 2.41562288 - 31 Bq 0.4238 2.71347621 2.03600475 3.30682996 + 1 K 19.0000 0.49892147 0.43118366 0.21314340 Atomic Mass ----------- @@ -7220,13 +8067,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7419717912 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0015904361 1.0971167023 2.7068195480 + 17.9136725694 15.4815605283 7.6528697497 @@ -7234,44 +8081,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.000084 0.057743 0.142464 -0.002667 -0.001045 -0.002056 - 2 Bq -0.456822 -4.869057 -0.897907 0.000000 0.000000 0.000000 - 3 Bq -1.220821 -6.059130 0.229297 0.000000 0.000000 0.000000 - 4 Bq -0.815713 -5.521743 -2.545862 0.000000 0.000000 0.000000 - 5 Bq 4.827237 -0.331145 -0.131292 0.000000 0.000000 0.000000 - 6 Bq 6.094880 -0.424010 1.155181 0.000000 0.000000 0.000000 - 7 Bq 5.756248 -0.421983 -1.680241 0.000000 0.000000 0.000000 - 8 Bq -0.228298 0.836454 -4.835611 0.000000 0.000000 0.000000 - 9 Bq 0.723128 2.078849 -5.742142 0.000000 0.000000 0.000000 - 10 Bq -1.713434 0.593633 -5.838588 0.000000 0.000000 0.000000 - 11 Bq 0.250744 -1.195064 5.008224 0.000000 0.000000 0.000000 - 12 Bq 1.435253 -2.428512 5.596525 0.000000 0.000000 0.000000 - 13 Bq 0.109226 -0.023225 6.378377 0.000000 0.000000 0.000000 - 14 Bq -4.954899 0.775069 0.665096 0.000000 0.000000 0.000000 - 15 Bq -5.590660 1.291633 2.277401 0.000000 0.000000 0.000000 - 16 Bq -5.906690 1.752125 -0.522343 0.000000 0.000000 0.000000 - 17 Bq 0.559696 4.888034 0.706218 0.000000 0.000000 0.000000 - 18 Bq 0.550263 5.561658 2.384520 0.000000 0.000000 0.000000 - 19 Bq -0.085659 6.233811 -0.315035 0.000000 0.000000 0.000000 - 20 Bq -3.723906 -4.285738 -6.896433 -0.004229 -0.004929 -0.007989 - 21 Bq -4.197724 -6.049371 -7.382398 0.001510 0.002196 0.002706 - 22 Bq -5.262743 -3.357077 -6.312793 0.003057 0.001983 0.003748 - 23 Bq 8.028748 -4.049432 -1.446019 0.008864 -0.004538 -0.001756 - 24 Bq 7.468442 -5.831321 -1.732366 -0.003474 0.002741 0.000873 - 25 Bq 9.860653 -4.030820 -0.982505 -0.003380 0.001402 0.000386 - 26 Bq -6.112602 5.046131 4.746154 -0.006801 0.005546 0.005116 - 27 Bq -4.862314 6.452921 4.576481 0.002669 -0.003508 -0.002431 - 28 Bq -7.771428 5.742606 5.324326 0.002520 -0.001842 -0.001679 - 29 Bq 3.782054 4.235290 4.980206 0.007834 0.008657 0.010022 - 30 Bq 3.818792 6.078441 4.564865 -0.002742 -0.004326 -0.003176 - 31 Bq 5.127727 3.847491 6.249003 -0.003161 -0.002337 -0.003765 + 1 K 0.942825 0.814819 0.402783 -0.004896 -0.000327 -0.002318 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5600278357889108 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -7282,56 +8096,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00051548 0.03050839 0.07650066 - 2 Bq 0.0000 -0.24232682 -2.58161804 -0.47623727 - 3 Bq 0.0000 -0.64555466 -3.20532599 0.12728971 - 4 Bq 0.0000 -0.42962179 -2.91888933 -1.35203273 - 5 Bq 0.0000 2.55943671 -0.17160948 -0.06856579 - 6 Bq 0.0000 3.22419985 -0.22422801 0.61785266 - 7 Bq 0.0000 3.04227062 -0.22302716 -0.89323338 - 8 Bq 0.0000 -0.12172020 0.44468887 -2.56249173 - 9 Bq 0.0000 0.38824484 1.10172000 -3.03587829 - 10 Bq 0.0000 -0.91064854 0.30987455 -3.08714989 - 11 Bq 0.0000 0.13304724 -0.63374091 2.65552278 - 12 Bq 0.0000 0.76090206 -1.28962455 2.95795314 - 13 Bq 0.0000 0.05413252 -0.00749028 3.37484998 - 14 Bq 0.0000 -2.62727655 0.41081535 0.35228784 - 15 Bq 0.0000 -2.95537072 0.68028731 1.20995223 - 16 Bq 0.0000 -3.12414282 0.92607690 -0.28291169 - 17 Bq 0.0000 0.29358297 2.59080723 0.37176536 - 18 Bq 0.0000 0.29395320 2.93653185 1.26413511 - 19 Bq 0.0000 -0.04643069 3.29829719 -0.17568113 - 20 Bq -0.8476 -1.97076583 -2.26806077 -3.64867624 - 21 Bq 0.4238 -2.22482457 -3.20074015 -3.90472965 - 22 Bq 0.4238 -2.78332205 -1.77337662 -3.34039067 - 23 Bq -0.8476 4.25046239 -2.14727446 -0.76597239 - 24 Bq 0.4238 3.95164654 -3.08927326 -0.91877086 - 25 Bq 0.4238 5.21989503 -2.14013404 -0.52071873 - 26 Bq -0.8476 -3.23114308 2.67061295 2.50909109 - 27 Bq 0.4238 -2.59228851 3.43658857 2.43735409 - 28 Bq 0.4238 -4.12052074 3.00563179 2.82016946 - 29 Bq -0.8476 2.00164146 2.23927871 2.63497964 - 30 Bq 0.4238 2.02324948 3.21416133 2.41331101 - 31 Bq 0.4238 2.71389144 2.03360533 3.30609693 + 1 K 19.0000 0.50873740 0.41912925 0.21473639 Atomic Mass ----------- @@ -7339,77 +8123,171 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7472046350 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0185082033 1.0953975646 2.7467403461 + 18.2661113075 15.0487492244 7.7100658462 + + + + Forming initial guess at 16.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5617369091058801 + + Starting SCF solution at 16.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5617369091058801 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5617369091058801 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5617369091058801 + + + Final RHF results + ------------------ + + Total SCF energy = -593.038929638171 + One-electron energy = -811.953492315157 + Two-electron energy = 219.476299586092 + Nuclear repulsion energy = -0.561736909106 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5617369091058801 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.50873740 0.41912925 0.21473639 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 18.2661113075 15.0487492244 7.7100658462 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.961374 0.792039 0.405793 -0.004865 -0.000357 -0.002290 + + Bq nuclear interaction energy = -0.5617369091058801 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.51837577 0.40658945 0.21632809 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 18.6121749467 14.5985103789 7.7672153769 Forming initial guess at 16.7s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5633831802399554 Starting SCF solution at 16.7s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5633831802399554 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5633831802399554 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5633831802399554 Final RHF results ------------------ - Total SCF energy = -593.048671261479 - One-electron energy = -811.778240786549 - Two-electron energy = 219.476774160068 - Nuclear repulsion energy = -0.747204634999 + Total SCF energy = -593.039015976488 + One-electron energy = -811.951939251559 + Two-electron energy = 219.476306455312 + Nuclear repulsion energy = -0.563383180240 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5633831802399554 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00051548 0.03050839 0.07650066 - 2 Bq 0.0000 -0.24232682 -2.58161804 -0.47623727 - 3 Bq 0.0000 -0.64555466 -3.20532599 0.12728971 - 4 Bq 0.0000 -0.42962179 -2.91888933 -1.35203273 - 5 Bq 0.0000 2.55943671 -0.17160948 -0.06856579 - 6 Bq 0.0000 3.22419985 -0.22422801 0.61785266 - 7 Bq 0.0000 3.04227062 -0.22302716 -0.89323338 - 8 Bq 0.0000 -0.12172020 0.44468887 -2.56249173 - 9 Bq 0.0000 0.38824484 1.10172000 -3.03587829 - 10 Bq 0.0000 -0.91064854 0.30987455 -3.08714989 - 11 Bq 0.0000 0.13304724 -0.63374091 2.65552278 - 12 Bq 0.0000 0.76090206 -1.28962455 2.95795314 - 13 Bq 0.0000 0.05413252 -0.00749028 3.37484998 - 14 Bq 0.0000 -2.62727655 0.41081535 0.35228784 - 15 Bq 0.0000 -2.95537072 0.68028731 1.20995223 - 16 Bq 0.0000 -3.12414282 0.92607690 -0.28291169 - 17 Bq 0.0000 0.29358297 2.59080723 0.37176536 - 18 Bq 0.0000 0.29395320 2.93653185 1.26413511 - 19 Bq 0.0000 -0.04643069 3.29829719 -0.17568113 - 20 Bq -0.8476 -1.97076583 -2.26806077 -3.64867624 - 21 Bq 0.4238 -2.22482457 -3.20074015 -3.90472965 - 22 Bq 0.4238 -2.78332205 -1.77337662 -3.34039067 - 23 Bq -0.8476 4.25046239 -2.14727446 -0.76597239 - 24 Bq 0.4238 3.95164654 -3.08927326 -0.91877086 - 25 Bq 0.4238 5.21989503 -2.14013404 -0.52071873 - 26 Bq -0.8476 -3.23114308 2.67061295 2.50909109 - 27 Bq 0.4238 -2.59228851 3.43658857 2.43735409 - 28 Bq 0.4238 -4.12052074 3.00563179 2.82016946 - 29 Bq -0.8476 2.00164146 2.23927871 2.63497964 - 30 Bq 0.4238 2.02324948 3.21416133 2.41331101 - 31 Bq 0.4238 2.71389144 2.03360533 3.30609693 + 1 K 19.0000 0.51837577 0.40658945 0.21632809 Atomic Mass ----------- @@ -7417,13 +8295,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7472046350 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0185082033 1.0953975646 2.7467403461 + 18.6121749467 14.5985103789 7.7672153769 @@ -7431,44 +8309,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.000974 0.057653 0.144565 -0.002642 -0.001119 -0.002096 - 2 Bq -0.457931 -4.878551 -0.899958 0.000000 0.000000 0.000000 - 3 Bq -1.219921 -6.057188 0.240543 0.000000 0.000000 0.000000 - 4 Bq -0.811867 -5.515901 -2.554971 0.000000 0.000000 0.000000 - 5 Bq 4.836634 -0.324295 -0.129571 0.000000 0.000000 0.000000 - 6 Bq 6.092854 -0.423730 1.167572 0.000000 0.000000 0.000000 - 7 Bq 5.749058 -0.421460 -1.687966 0.000000 0.000000 0.000000 - 8 Bq -0.230018 0.840340 -4.842407 0.000000 0.000000 0.000000 - 9 Bq 0.733676 2.081949 -5.736978 0.000000 0.000000 0.000000 - 10 Bq -1.720876 0.585578 -5.833867 0.000000 0.000000 0.000000 - 11 Bq 0.251423 -1.197597 5.018210 0.000000 0.000000 0.000000 - 12 Bq 1.437896 -2.437037 5.589721 0.000000 0.000000 0.000000 - 13 Bq 0.102296 -0.014155 6.377542 0.000000 0.000000 0.000000 - 14 Bq -4.964833 0.776328 0.665727 0.000000 0.000000 0.000000 - 15 Bq -5.584841 1.285557 2.286478 0.000000 0.000000 0.000000 - 16 Bq -5.903774 1.750032 -0.534626 0.000000 0.000000 0.000000 - 17 Bq 0.554791 4.895916 0.702535 0.000000 0.000000 0.000000 - 18 Bq 0.555491 5.549241 2.388869 0.000000 0.000000 0.000000 - 19 Bq -0.087741 6.232878 -0.331989 0.000000 0.000000 0.000000 - 20 Bq -3.724207 -4.286013 -6.894998 -0.004227 -0.004929 -0.007989 - 21 Bq -4.204309 -6.048522 -7.378869 0.001512 0.002195 0.002705 - 22 Bq -5.259716 -3.351196 -6.312423 0.003058 0.001981 0.003753 - 23 Bq 8.032209 -4.057760 -1.447478 0.008845 -0.004535 -0.001756 - 24 Bq 7.467529 -5.837880 -1.736225 -0.003469 0.002740 0.000875 - 25 Bq 9.864171 -4.044267 -0.984016 -0.003372 0.001403 0.000387 - 26 Bq -6.105975 5.046727 4.741495 -0.006811 0.005562 0.005123 - 27 Bq -4.898715 6.494211 4.605931 0.002636 -0.003461 -0.002398 - 28 Bq -7.786655 5.679820 5.329348 0.002539 -0.001833 -0.001689 - 29 Bq 3.782554 4.231623 4.979389 0.007847 0.008661 0.010029 - 30 Bq 3.823387 6.073884 4.560497 -0.002750 -0.004329 -0.003176 - 31 Bq 5.128511 3.842957 6.247617 -0.003165 -0.002336 -0.003767 + 1 K 0.979588 0.768343 0.408801 -0.004833 -0.000387 -0.002258 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5633831802399554 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -7479,56 +8324,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00113782 0.03047652 0.07785318 - 2 Bq 0.0000 -0.24161852 -2.58523523 -0.47686828 - 3 Bq 0.0000 -0.65336041 -3.21856388 0.11067956 - 4 Bq 0.0000 -0.44099657 -2.93686638 -1.34430873 - 5 Bq 0.0000 2.56259698 -0.16707688 -0.06716921 - 6 Bq 0.0000 3.24183474 -0.22593961 0.60441120 - 7 Bq 0.0000 3.06120141 -0.22460844 -0.88198998 - 8 Bq 0.0000 -0.12214120 0.44589406 -2.56428307 - 9 Bq 0.0000 0.37309910 1.10353637 -3.05223044 - 10 Bq 0.0000 -0.90414087 0.32477430 -3.10248019 - 11 Bq 0.0000 0.13217573 -0.63524879 2.65932997 - 12 Bq 0.0000 0.76400296 -1.27949057 2.97807112 - 13 Bq 0.0000 0.06891603 -0.01840937 3.38827190 - 14 Bq 0.0000 -2.63141242 0.40964421 0.35211376 - 15 Bq 0.0000 -2.97015712 0.69510214 1.20041490 - 16 Bq 0.0000 -3.13631904 0.93694059 -0.26665666 - 17 Bq 0.0000 0.29142219 2.59279855 0.36848597 - 18 Bq 0.0000 0.28475605 2.95723373 1.25335420 - 19 Bq 0.0000 -0.05020625 3.31552743 -0.15763376 - 20 Bq -0.8476 -1.97098893 -2.26827534 -3.64777347 - 21 Bq 0.4238 -2.22903722 -3.20018418 -3.90264149 - 22 Bq 0.4238 -2.78142282 -1.76972195 -3.34013383 - 23 Bq -0.8476 4.25254386 -2.15245341 -0.76687257 - 24 Bq 0.4238 3.95119209 -3.09341285 -0.92109007 - 25 Bq 0.4238 5.22200702 -2.14828867 -0.52166977 - 26 Bq -0.8476 -3.22700875 2.67098600 2.50627253 - 27 Bq 0.4238 -2.61679455 3.46151592 2.45429560 - 28 Bq 0.4238 -4.12862680 2.96542862 2.82311473 - 29 Bq -0.8476 2.00191398 2.23696909 2.63441763 - 30 Bq 0.4238 2.02591096 3.21137049 2.41088575 - 31 Bq 0.4238 2.71409649 2.03070769 3.30542638 + 1 K 19.0000 0.52780325 0.39361677 0.21792704 Atomic Mass ----------- @@ -7536,77 +8351,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7531045164 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0408532010 1.0942531540 2.7953022453 + 18.9506668684 14.1327287956 7.8246255464 Forming initial guess at 17.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5649617352492105 Starting SCF solution at 17.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5649617352492105 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5649617352492105 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5649617352492105 Final RHF results ------------------ - Total SCF energy = -593.048981961412 - One-electron energy = -811.772647731706 - Two-electron energy = 219.476770286728 - Nuclear repulsion energy = -0.753104516434 + Total SCF energy = -593.039098729377 + One-electron energy = -811.950450869832 + Two-electron energy = 219.476313875705 + Nuclear repulsion energy = -0.564961735249 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5649617352492105 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00113782 0.03047652 0.07785318 - 2 Bq 0.0000 -0.24161852 -2.58523523 -0.47686828 - 3 Bq 0.0000 -0.65336041 -3.21856388 0.11067956 - 4 Bq 0.0000 -0.44099657 -2.93686638 -1.34430873 - 5 Bq 0.0000 2.56259698 -0.16707688 -0.06716921 - 6 Bq 0.0000 3.24183474 -0.22593961 0.60441120 - 7 Bq 0.0000 3.06120141 -0.22460844 -0.88198998 - 8 Bq 0.0000 -0.12214120 0.44589406 -2.56428307 - 9 Bq 0.0000 0.37309910 1.10353637 -3.05223044 - 10 Bq 0.0000 -0.90414087 0.32477430 -3.10248019 - 11 Bq 0.0000 0.13217573 -0.63524879 2.65932997 - 12 Bq 0.0000 0.76400296 -1.27949057 2.97807112 - 13 Bq 0.0000 0.06891603 -0.01840937 3.38827190 - 14 Bq 0.0000 -2.63141242 0.40964421 0.35211376 - 15 Bq 0.0000 -2.97015712 0.69510214 1.20041490 - 16 Bq 0.0000 -3.13631904 0.93694059 -0.26665666 - 17 Bq 0.0000 0.29142219 2.59279855 0.36848597 - 18 Bq 0.0000 0.28475605 2.95723373 1.25335420 - 19 Bq 0.0000 -0.05020625 3.31552743 -0.15763376 - 20 Bq -0.8476 -1.97098893 -2.26827534 -3.64777347 - 21 Bq 0.4238 -2.22903722 -3.20018418 -3.90264149 - 22 Bq 0.4238 -2.78142282 -1.76972195 -3.34013383 - 23 Bq -0.8476 4.25254386 -2.15245341 -0.76687257 - 24 Bq 0.4238 3.95119209 -3.09341285 -0.92109007 - 25 Bq 0.4238 5.22200702 -2.14828867 -0.52166977 - 26 Bq -0.8476 -3.22700875 2.67098600 2.50627253 - 27 Bq 0.4238 -2.61679455 3.46151592 2.45429560 - 28 Bq 0.4238 -4.12862680 2.96542862 2.82311473 - 29 Bq -0.8476 2.00191398 2.23696909 2.63441763 - 30 Bq 0.4238 2.02591096 3.21137049 2.41088575 - 31 Bq 0.4238 2.71409649 2.03070769 3.30542638 + 1 K 19.0000 0.52780325 0.39361677 0.21792704 Atomic Mass ----------- @@ -7614,13 +8409,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7531045164 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0408532010 1.0942531540 2.7953022453 + 18.9506668684 14.1327287956 7.8246255464 @@ -7628,44 +8423,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.002150 0.057592 0.147121 -0.002618 -0.001204 -0.002142 - 2 Bq -0.456593 -4.885386 -0.901150 0.000000 0.000000 0.000000 - 3 Bq -1.234672 -6.082204 0.209154 0.000000 0.000000 0.000000 - 4 Bq -0.833363 -5.549873 -2.540375 0.000000 0.000000 0.000000 - 5 Bq 4.842606 -0.315730 -0.126931 0.000000 0.000000 0.000000 - 6 Bq 6.126179 -0.426964 1.142172 0.000000 0.000000 0.000000 - 7 Bq 5.784832 -0.424448 -1.666719 0.000000 0.000000 0.000000 - 8 Bq -0.230813 0.842618 -4.845792 0.000000 0.000000 0.000000 - 9 Bq 0.705055 2.085381 -5.767879 0.000000 0.000000 0.000000 - 10 Bq -1.708578 0.613734 -5.862837 0.000000 0.000000 0.000000 - 11 Bq 0.249776 -1.200446 5.025405 0.000000 0.000000 0.000000 - 12 Bq 1.443756 -2.417887 5.627738 0.000000 0.000000 0.000000 - 13 Bq 0.130232 -0.034789 6.402905 0.000000 0.000000 0.000000 - 14 Bq -4.972648 0.774115 0.665399 0.000000 0.000000 0.000000 - 15 Bq -5.612783 1.313553 2.268455 0.000000 0.000000 0.000000 - 16 Bq -5.926784 1.770561 -0.503908 0.000000 0.000000 0.000000 - 17 Bq 0.550708 4.899679 0.696338 0.000000 0.000000 0.000000 - 18 Bq 0.538111 5.588361 2.368496 0.000000 0.000000 0.000000 - 19 Bq -0.094876 6.265438 -0.297885 0.000000 0.000000 0.000000 - 20 Bq -3.724629 -4.286419 -6.893292 -0.004226 -0.004929 -0.007988 - 21 Bq -4.212270 -6.047471 -7.374923 0.001514 0.002194 0.002703 - 22 Bq -5.256127 -3.344290 -6.311938 0.003059 0.001980 0.003759 - 23 Bq 8.036143 -4.067547 -1.449179 0.008823 -0.004531 -0.001755 - 24 Bq 7.466670 -5.845703 -1.740608 -0.003462 0.002738 0.000876 - 25 Bq 9.868162 -4.059677 -0.985813 -0.003364 0.001404 0.000387 - 26 Bq -6.098162 5.047432 4.736168 -0.006822 0.005580 0.005130 - 27 Bq -4.945025 6.541317 4.637946 0.002600 -0.003408 -0.002359 - 28 Bq -7.801973 5.603848 5.334913 0.002563 -0.001821 -0.001703 - 29 Bq 3.783069 4.227259 4.978327 0.007863 0.008665 0.010037 - 30 Bq 3.828417 6.068610 4.555913 -0.002759 -0.004333 -0.003176 - 31 Bq 5.128899 3.837481 6.246350 -0.003171 -0.002336 -0.003770 + 1 K 0.997404 0.743828 0.411822 -0.004802 -0.000416 -0.002224 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5649617352492105 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -7676,56 +8438,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00178714 0.03042202 0.07950860 - 2 Bq 0.0000 -0.24459831 -2.59569140 -0.47937149 - 3 Bq 0.0000 -0.63941364 -3.19464207 0.15405440 - 4 Bq 0.0000 -0.41694390 -2.89954559 -1.37033649 - 5 Bq 0.0000 2.57372913 -0.16249676 -0.06644187 - 6 Bq 0.0000 3.21102962 -0.22249236 0.64496362 - 7 Bq 0.0000 3.01981846 -0.22089287 -0.91109755 - 8 Bq 0.0000 -0.12446692 0.45074329 -2.57289022 - 9 Bq 0.0000 0.41319507 1.10527760 -3.01825943 - 10 Bq 0.0000 -0.92559536 0.28883434 -3.07071319 - 11 Bq 0.0000 0.13469295 -0.63722108 2.67042251 - 12 Bq 0.0000 0.76291359 -1.30854152 2.93597319 - 13 Bq 0.0000 0.03484577 0.01255634 3.36588556 - 14 Bq 0.0000 -2.64186387 0.41356135 0.35339847 - 15 Bq 0.0000 -2.93774209 0.66185263 1.22898794 - 16 Bq 0.0000 -3.11258442 0.91613434 -0.31120032 - 17 Bq 0.0000 0.28634441 2.60326529 0.36725420 - 18 Bq 0.0000 0.30735767 2.90442109 1.27539110 - 19 Bq 0.0000 -0.04773208 3.28721327 -0.21279499 - 20 Bq -0.8476 -1.97129947 -2.26859149 -3.64670275 - 21 Bq 0.4238 -2.23414315 -3.19949213 -3.90035221 - 22 Bq 0.4238 -2.77916943 -1.76544408 -3.33979942 - 23 Bq -0.8476 4.25483671 -2.15845272 -0.76789204 - 24 Bq 0.4238 3.95076277 -3.09827185 -0.92371161 - 25 Bq 0.4238 5.22433690 -2.15750237 -0.52280191 - 26 Bq -0.8476 -3.22218230 2.67142800 2.50308764 - 27 Bq 0.4238 -2.64802022 3.48957859 2.47197312 - 28 Bq 0.4238 -4.13606037 2.91697114 2.82640803 - 29 Bq -0.8476 2.00217311 2.23422577 2.63369567 - 30 Bq 0.4238 2.02879577 3.20814750 2.40837762 - 31 Bq 0.4238 2.71403689 2.02720645 3.30480928 + 1 K 19.0000 0.53698529 0.38026077 0.21954187 Atomic Mass ----------- @@ -7733,77 +8465,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7596249831 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0641668061 1.0922962207 2.8547399255 + 19.2803462153 13.6531846443 7.8826054607 - Forming initial guess at 17.3s + Forming initial guess at 17.2s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5664676815361092 - Starting SCF solution at 17.3s + Starting SCF solution at 17.2s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5664676815361092 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5664676815361092 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5664676815361092 Final RHF results ------------------ - Total SCF energy = -593.049325384642 - One-electron energy = -811.766465311954 - Two-electron energy = 219.476764910380 - Nuclear repulsion energy = -0.759624983069 + Total SCF energy = -593.039177642206 + One-electron energy = -811.949031738942 + Two-electron energy = 219.476321778272 + Nuclear repulsion energy = -0.566467681536 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5664676815361092 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00178714 0.03042202 0.07950860 - 2 Bq 0.0000 -0.24459831 -2.59569140 -0.47937149 - 3 Bq 0.0000 -0.63941364 -3.19464207 0.15405440 - 4 Bq 0.0000 -0.41694390 -2.89954559 -1.37033649 - 5 Bq 0.0000 2.57372913 -0.16249676 -0.06644187 - 6 Bq 0.0000 3.21102962 -0.22249236 0.64496362 - 7 Bq 0.0000 3.01981846 -0.22089287 -0.91109755 - 8 Bq 0.0000 -0.12446692 0.45074329 -2.57289022 - 9 Bq 0.0000 0.41319507 1.10527760 -3.01825943 - 10 Bq 0.0000 -0.92559536 0.28883434 -3.07071319 - 11 Bq 0.0000 0.13469295 -0.63722108 2.67042251 - 12 Bq 0.0000 0.76291359 -1.30854152 2.93597319 - 13 Bq 0.0000 0.03484577 0.01255634 3.36588556 - 14 Bq 0.0000 -2.64186387 0.41356135 0.35339847 - 15 Bq 0.0000 -2.93774209 0.66185263 1.22898794 - 16 Bq 0.0000 -3.11258442 0.91613434 -0.31120032 - 17 Bq 0.0000 0.28634441 2.60326529 0.36725420 - 18 Bq 0.0000 0.30735767 2.90442109 1.27539110 - 19 Bq 0.0000 -0.04773208 3.28721327 -0.21279499 - 20 Bq -0.8476 -1.97129947 -2.26859149 -3.64670275 - 21 Bq 0.4238 -2.23414315 -3.19949213 -3.90035221 - 22 Bq 0.4238 -2.77916943 -1.76544408 -3.33979942 - 23 Bq -0.8476 4.25483671 -2.15845272 -0.76789204 - 24 Bq 0.4238 3.95076277 -3.09827185 -0.92371161 - 25 Bq 0.4238 5.22433690 -2.15750237 -0.52280191 - 26 Bq -0.8476 -3.22218230 2.67142800 2.50308764 - 27 Bq 0.4238 -2.64802022 3.48957859 2.47197312 - 28 Bq 0.4238 -4.13606037 2.91697114 2.82640803 - 29 Bq -0.8476 2.00217311 2.23422577 2.63369567 - 30 Bq 0.4238 2.02879577 3.20814750 2.40837762 - 31 Bq 0.4238 2.71403689 2.02720645 3.30480928 + 1 K 19.0000 0.53698529 0.38026077 0.21954187 Atomic Mass ----------- @@ -7811,13 +8523,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7596249831 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0641668061 1.0922962207 2.8547399255 + 19.2803462153 13.6531846443 7.8826054607 @@ -7825,44 +8537,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.003377 0.057489 0.150249 -0.002597 -0.001302 -0.002194 - 2 Bq -0.462224 -4.905145 -0.905881 0.000000 0.000000 0.000000 - 3 Bq -1.208317 -6.036998 0.291121 0.000000 0.000000 0.000000 - 4 Bq -0.787910 -5.479347 -2.589560 0.000000 0.000000 0.000000 - 5 Bq 4.863643 -0.307074 -0.125557 0.000000 0.000000 0.000000 - 6 Bq 6.067966 -0.420450 1.218805 0.000000 0.000000 0.000000 - 7 Bq 5.706629 -0.417427 -1.721725 0.000000 0.000000 0.000000 - 8 Bq -0.235208 0.851781 -4.862058 0.000000 0.000000 0.000000 - 9 Bq 0.780825 2.088672 -5.703683 0.000000 0.000000 0.000000 - 10 Bq -1.749122 0.545818 -5.802807 0.000000 0.000000 0.000000 - 11 Bq 0.254533 -1.204173 5.046367 0.000000 0.000000 0.000000 - 12 Bq 1.441698 -2.472785 5.548185 0.000000 0.000000 0.000000 - 13 Bq 0.065849 0.023728 6.360601 0.000000 0.000000 0.000000 - 14 Bq -4.992399 0.781518 0.667826 0.000000 0.000000 0.000000 - 15 Bq -5.551528 1.250720 2.322450 0.000000 0.000000 0.000000 - 16 Bq -5.881932 1.731243 -0.588083 0.000000 0.000000 0.000000 - 17 Bq 0.541112 4.919458 0.694010 0.000000 0.000000 0.000000 - 18 Bq 0.580822 5.488560 2.410140 0.000000 0.000000 0.000000 - 19 Bq -0.090201 6.211932 -0.402124 0.000000 0.000000 0.000000 - 20 Bq -3.725216 -4.287016 -6.891269 -0.004224 -0.004928 -0.007987 - 21 Bq -4.221918 -6.046163 -7.370597 0.001516 0.002192 0.002701 - 22 Bq -5.251869 -3.336206 -6.311306 0.003060 0.001978 0.003766 - 23 Bq 8.040476 -4.078884 -1.451106 0.008798 -0.004527 -0.001754 - 24 Bq 7.465859 -5.854885 -1.745562 -0.003454 0.002736 0.000878 - 25 Bq 9.872565 -4.077088 -0.987952 -0.003354 0.001405 0.000387 - 26 Bq -6.089042 5.048267 4.730150 -0.006836 0.005602 0.005139 - 27 Bq -5.004033 6.594347 4.671352 0.002562 -0.003346 -0.002313 - 28 Bq -7.816021 5.512276 5.341137 0.002593 -0.001809 -0.001721 - 29 Bq 3.783559 4.222075 4.976963 0.007883 0.008672 0.010048 - 30 Bq 3.833868 6.062520 4.551174 -0.002770 -0.004337 -0.003177 - 31 Bq 5.128786 3.830865 6.245184 -0.003177 -0.002336 -0.003773 + 1 K 1.014755 0.718589 0.414874 -0.004771 -0.000445 -0.002187 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5664676815361092 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -7873,56 +8552,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00239527 0.03045536 0.08152277 - 2 Bq 0.0000 -0.23507043 -2.58697731 -0.47635014 - 3 Bq 0.0000 -0.69886189 -3.29496447 -0.02969518 - 4 Bq 0.0000 -0.51931567 -3.05681006 -1.26013033 - 5 Bq 0.0000 2.56180424 -0.15432661 -0.06250198 - 6 Bq 0.0000 3.34597466 -0.23905776 0.47948177 - 7 Bq 0.0000 3.18925298 -0.23755610 -0.78029759 - 8 Bq 0.0000 -0.12110321 0.44503443 -2.56075815 - 9 Bq 0.0000 0.24482824 1.09640598 -3.15880353 - 10 Bq 0.0000 -0.83254244 0.43924472 -3.20081310 - 11 Bq 0.0000 0.12555152 -0.63897243 2.66119936 - 12 Bq 0.0000 0.76815921 -1.18441319 3.11440871 - 13 Bq 0.0000 0.18025955 -0.11749366 3.46177193 - 14 Bq 0.0000 -2.63542830 0.40005695 0.34976384 - 15 Bq 0.0000 -3.06903563 0.79887736 1.10393620 - 16 Bq 0.0000 -3.20883037 1.00201762 -0.12426481 - 17 Bq 0.0000 0.28866574 2.58849158 0.35678912 - 18 Bq 0.0000 0.21496334 3.10976721 1.15596913 - 19 Bq 0.0000 -0.06023511 3.40901621 0.00914485 - 20 Bq -0.8476 -1.97173236 -2.26905589 -3.64544515 - 21 Bq 0.4238 -2.24032498 -3.19864442 -3.89788096 - 22 Bq 0.4238 -2.77649102 -1.76049785 -3.33928691 - 23 Bq -0.8476 4.25746653 -2.16553731 -0.76911595 - 24 Bq 0.4238 3.95045638 -3.10412310 -0.92660254 - 25 Bq 0.4238 5.22694551 -2.16805898 -0.52395338 - 26 Bq -0.8476 -3.21663417 2.67197714 2.49956426 - 27 Bq 0.4238 -2.68776157 3.52061572 2.48923124 - 28 Bq 0.4238 -4.14166594 2.85905023 2.83020057 - 29 Bq -0.8476 2.00238338 2.23096483 2.63276294 - 30 Bq 0.4238 2.03187072 3.20442405 2.40580907 - 31 Bq 0.4238 2.71364675 2.02297665 3.30421342 + 1 K 19.0000 0.54588612 0.36656798 0.22118120 Atomic Mass ----------- @@ -7930,77 +8579,171 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7665827735 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0860016954 1.0934935924 2.9270583279 + 19.5999285823 13.1615476239 7.9414655049 + + + + Forming initial guess at 17.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5678962906530771 + + Starting SCF solution at 17.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5678962906530771 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5678962906530771 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5678962906530771 + + + Final RHF results + ------------------ + + Total SCF energy = -593.039252468861 + One-electron energy = -811.947686277123 + Two-electron energy = 219.476330098915 + Nuclear repulsion energy = -0.567896290653 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5678962906530771 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.54588612 0.36656798 0.22118120 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 19.5999285823 13.1615476239 7.9414655049 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.031575 0.692713 0.417972 -0.004740 -0.000473 -0.002148 + + Bq nuclear interaction energy = -0.5678962906530771 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.55446880 0.35258172 0.22285372 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 19.9080880189 12.6593740618 8.0015169196 Forming initial guess at 17.7s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5692429011901616 Starting SCF solution at 17.7s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5692429011901616 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5692429011901616 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5692429011901616 Final RHF results ------------------ - Total SCF energy = -593.049691901445 - One-electron energy = -811.759867068852 - Two-electron energy = 219.476757940860 - Nuclear repulsion energy = -0.766582773453 + Total SCF energy = -593.039322966647 + One-electron energy = -811.946418841017 + Two-electron energy = 219.476338775559 + Nuclear repulsion energy = -0.569242901190 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5692429011901616 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00239527 0.03045536 0.08152277 - 2 Bq 0.0000 -0.23507043 -2.58697731 -0.47635014 - 3 Bq 0.0000 -0.69886189 -3.29496447 -0.02969518 - 4 Bq 0.0000 -0.51931567 -3.05681006 -1.26013033 - 5 Bq 0.0000 2.56180424 -0.15432661 -0.06250198 - 6 Bq 0.0000 3.34597466 -0.23905776 0.47948177 - 7 Bq 0.0000 3.18925298 -0.23755610 -0.78029759 - 8 Bq 0.0000 -0.12110321 0.44503443 -2.56075815 - 9 Bq 0.0000 0.24482824 1.09640598 -3.15880353 - 10 Bq 0.0000 -0.83254244 0.43924472 -3.20081310 - 11 Bq 0.0000 0.12555152 -0.63897243 2.66119936 - 12 Bq 0.0000 0.76815921 -1.18441319 3.11440871 - 13 Bq 0.0000 0.18025955 -0.11749366 3.46177193 - 14 Bq 0.0000 -2.63542830 0.40005695 0.34976384 - 15 Bq 0.0000 -3.06903563 0.79887736 1.10393620 - 16 Bq 0.0000 -3.20883037 1.00201762 -0.12426481 - 17 Bq 0.0000 0.28866574 2.58849158 0.35678912 - 18 Bq 0.0000 0.21496334 3.10976721 1.15596913 - 19 Bq 0.0000 -0.06023511 3.40901621 0.00914485 - 20 Bq -0.8476 -1.97173236 -2.26905589 -3.64544515 - 21 Bq 0.4238 -2.24032498 -3.19864442 -3.89788096 - 22 Bq 0.4238 -2.77649102 -1.76049785 -3.33928691 - 23 Bq -0.8476 4.25746653 -2.16553731 -0.76911595 - 24 Bq 0.4238 3.95045638 -3.10412310 -0.92660254 - 25 Bq 0.4238 5.22694551 -2.16805898 -0.52395338 - 26 Bq -0.8476 -3.21663417 2.67197714 2.49956426 - 27 Bq 0.4238 -2.68776157 3.52061572 2.48923124 - 28 Bq 0.4238 -4.14166594 2.85905023 2.83020057 - 29 Bq -0.8476 2.00238338 2.23096483 2.63276294 - 30 Bq 0.4238 2.03187072 3.20442405 2.40580907 - 31 Bq 0.4238 2.71364675 2.02297665 3.30421342 + 1 K 19.0000 0.55446880 0.35258172 0.22285372 Atomic Mass ----------- @@ -8008,13 +8751,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7665827735 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0860016954 1.0934935924 2.9270583279 + 19.9080880189 12.6593740618 8.0015169196 @@ -8022,44 +8765,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.004526 0.057552 0.154056 -0.002582 -0.001413 -0.002253 - 2 Bq -0.444219 -4.888678 -0.900171 0.000000 0.000000 0.000000 - 3 Bq -1.320657 -6.226580 -0.056116 0.000000 0.000000 0.000000 - 4 Bq -0.981364 -5.776533 -2.381301 0.000000 0.000000 0.000000 - 5 Bq 4.841108 -0.291635 -0.118112 0.000000 0.000000 0.000000 - 6 Bq 6.322975 -0.451754 0.906089 0.000000 0.000000 0.000000 - 7 Bq 6.026814 -0.448916 -1.474549 0.000000 0.000000 0.000000 - 8 Bq -0.228852 0.840993 -4.839131 0.000000 0.000000 0.000000 - 9 Bq 0.462658 2.071907 -5.969273 0.000000 0.000000 0.000000 - 10 Bq -1.573277 0.830052 -6.048660 0.000000 0.000000 0.000000 - 11 Bq 0.237258 -1.207483 5.028938 0.000000 0.000000 0.000000 - 12 Bq 1.451610 -2.238216 5.885379 0.000000 0.000000 0.000000 - 13 Bq 0.340641 -0.222031 6.541800 0.000000 0.000000 0.000000 - 14 Bq -4.980237 0.755998 0.660958 0.000000 0.000000 0.000000 - 15 Bq -5.799636 1.509659 2.086137 0.000000 0.000000 0.000000 - 16 Bq -6.063810 1.893539 -0.234826 0.000000 0.000000 0.000000 - 17 Bq 0.545499 4.891540 0.674234 0.000000 0.000000 0.000000 - 18 Bq 0.406222 5.876608 2.184465 0.000000 0.000000 0.000000 - 19 Bq -0.113828 6.442107 0.017281 0.000000 0.000000 0.000000 - 20 Bq -3.726034 -4.287894 -6.888892 -0.004221 -0.004926 -0.007985 - 21 Bq -4.233600 -6.044561 -7.365927 0.001518 0.002190 0.002699 - 22 Bq -5.246807 -3.326859 -6.310337 0.003062 0.001976 0.003774 - 23 Bq 8.045445 -4.092272 -1.453418 0.008768 -0.004524 -0.001754 - 24 Bq 7.465280 -5.865942 -1.751025 -0.003445 0.002733 0.000880 - 25 Bq 9.877495 -4.097037 -0.990128 -0.003343 0.001406 0.000388 - 26 Bq -6.078557 5.049305 4.723492 -0.006851 0.005626 0.005148 - 27 Bq -5.079133 6.652999 4.703965 0.002523 -0.003277 -0.002259 - 28 Bq -7.826614 5.402822 5.348304 0.002629 -0.001796 -0.001744 - 29 Bq 3.783956 4.215912 4.975201 0.007907 0.008682 0.010063 - 30 Bq 3.839679 6.055483 4.546320 -0.002781 -0.004342 -0.003178 - 31 Bq 5.128049 3.822872 6.244058 -0.003185 -0.002336 -0.003779 + 1 K 1.047794 0.666283 0.421132 -0.004710 -0.000500 -0.002106 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5692429011901616 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -8070,56 +8780,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00191491 0.03042902 0.07993180 - 2 Bq 0.0000 -0.24243607 -2.59360525 -0.47866374 - 3 Bq 0.0000 -0.65367570 -3.21840807 0.11828902 - 4 Bq 0.0000 -0.43922682 -2.93395233 -1.35118094 - 5 Bq 0.0000 2.57092440 -0.16074751 -0.06558265 - 6 Bq 0.0000 3.24220502 -0.22623859 0.61334481 - 7 Bq 0.0000 3.05734529 -0.22464624 -0.88726426 - 8 Bq 0.0000 -0.12368454 0.44940095 -2.57006835 - 9 Bq 0.0000 0.38029218 1.10642352 -3.04983706 - 10 Bq 0.0000 -0.90971704 0.31969459 -3.10033071 - 11 Bq 0.0000 0.13262372 -0.63758343 2.66821390 - 12 Bq 0.0000 0.76682016 -1.28545787 2.97464952 - 13 Bq 0.0000 0.06495170 -0.01186068 3.38914422 - 14 Bq 0.0000 -2.64027360 0.41049066 0.35257082 - 15 Bq 0.0000 -2.96678108 0.69186210 1.20701345 - 16 Bq 0.0000 -3.13513283 0.93666288 -0.27520792 - 17 Bq 0.0000 0.28695784 2.59977270 0.36494142 - 18 Bq 0.0000 0.28807192 2.94938800 1.25579333 - 19 Bq 0.0000 -0.05248130 3.31714994 -0.16984822 - 20 Bq -0.8476 -1.97139022 -2.26868900 -3.64643853 - 21 Bq 0.4238 -2.23544271 -3.19931674 -3.89983373 - 22 Bq 0.4238 -2.77860919 -1.76440319 -3.33969076 - 23 Bq -0.8476 4.25538923 -2.15994120 -0.76814920 - 24 Bq 0.4238 3.95069802 -3.09950220 -0.92431920 - 25 Bq 0.4238 5.22488592 -2.15972033 -0.52304360 - 26 Bq -0.8476 -3.22101029 2.67152599 2.50234234 - 27 Bq 0.4238 -2.65620462 3.49631649 2.47558682 - 28 Bq 0.4238 -4.13750374 2.90486070 2.82729670 - 29 Bq -0.8476 2.00221729 2.23354057 2.63349971 - 30 Bq 0.4238 2.02944185 3.20736600 2.40783773 - 31 Bq 0.4238 2.71395499 2.02631768 3.30468416 + 1 K 19.0000 0.56269535 0.33834218 0.22456810 Atomic Mass ----------- @@ -8127,77 +8807,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7611470693 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0687545111 1.0925477992 2.8699346667 + 20.2034605358 12.1481061827 8.0630713762 - Forming initial guess at 18.0s + Forming initial guess at 17.9s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5705028626730144 - Starting SCF solution at 18.0s + Starting SCF solution at 17.9s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5705028626730144 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5705028626730144 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5705028626730144 Final RHF results ------------------ - Total SCF energy = -593.049405559596 - One-electron energy = -811.765025492930 - Two-electron energy = 219.476767002633 - Nuclear repulsion energy = -0.761147069299 + Total SCF energy = -593.039388893284 + One-electron energy = -811.945233781088 + Two-electron energy = 219.476347750477 + Nuclear repulsion energy = -0.570502862673 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5705028626730144 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00191491 0.03042902 0.07993180 - 2 Bq 0.0000 -0.24243607 -2.59360525 -0.47866374 - 3 Bq 0.0000 -0.65367570 -3.21840807 0.11828902 - 4 Bq 0.0000 -0.43922682 -2.93395233 -1.35118094 - 5 Bq 0.0000 2.57092440 -0.16074751 -0.06558265 - 6 Bq 0.0000 3.24220502 -0.22623859 0.61334481 - 7 Bq 0.0000 3.05734529 -0.22464624 -0.88726426 - 8 Bq 0.0000 -0.12368454 0.44940095 -2.57006835 - 9 Bq 0.0000 0.38029218 1.10642352 -3.04983706 - 10 Bq 0.0000 -0.90971704 0.31969459 -3.10033071 - 11 Bq 0.0000 0.13262372 -0.63758343 2.66821390 - 12 Bq 0.0000 0.76682016 -1.28545787 2.97464952 - 13 Bq 0.0000 0.06495170 -0.01186068 3.38914422 - 14 Bq 0.0000 -2.64027360 0.41049066 0.35257082 - 15 Bq 0.0000 -2.96678108 0.69186210 1.20701345 - 16 Bq 0.0000 -3.13513283 0.93666288 -0.27520792 - 17 Bq 0.0000 0.28695784 2.59977270 0.36494142 - 18 Bq 0.0000 0.28807192 2.94938800 1.25579333 - 19 Bq 0.0000 -0.05248130 3.31714994 -0.16984822 - 20 Bq -0.8476 -1.97139022 -2.26868900 -3.64643853 - 21 Bq 0.4238 -2.23544271 -3.19931674 -3.89983373 - 22 Bq 0.4238 -2.77860919 -1.76440319 -3.33969076 - 23 Bq -0.8476 4.25538923 -2.15994120 -0.76814920 - 24 Bq 0.4238 3.95069802 -3.09950220 -0.92431920 - 25 Bq 0.4238 5.22488592 -2.15972033 -0.52304360 - 26 Bq -0.8476 -3.22101029 2.67152599 2.50234234 - 27 Bq 0.4238 -2.65620462 3.49631649 2.47558682 - 28 Bq 0.4238 -4.13750374 2.90486070 2.82729670 - 29 Bq -0.8476 2.00221729 2.23354057 2.63349971 - 30 Bq 0.4238 2.02944185 3.20736600 2.40783773 - 31 Bq 0.4238 2.71395499 2.02631768 3.30468416 + 1 K 19.0000 0.56269535 0.33834218 0.22456810 Atomic Mass ----------- @@ -8205,13 +8865,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7611470693 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0687545111 1.0925477992 2.8699346667 + 20.2034605358 12.1481061827 8.0630713762 @@ -8219,44 +8879,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.003619 0.057503 0.151049 -0.002593 -0.001326 -0.002207 - 2 Bq -0.458138 -4.901203 -0.904543 0.000000 0.000000 0.000000 - 3 Bq -1.235268 -6.081909 0.223534 0.000000 0.000000 0.000000 - 4 Bq -0.830018 -5.544366 -2.553362 0.000000 0.000000 0.000000 - 5 Bq 4.858343 -0.303769 -0.123933 0.000000 0.000000 0.000000 - 6 Bq 6.126879 -0.427529 1.159054 0.000000 0.000000 0.000000 - 7 Bq 5.777545 -0.424520 -1.676686 0.000000 0.000000 0.000000 - 8 Bq -0.233730 0.849245 -4.856725 0.000000 0.000000 0.000000 - 9 Bq 0.718648 2.090837 -5.763356 0.000000 0.000000 0.000000 - 10 Bq -1.719116 0.604135 -5.858776 0.000000 0.000000 0.000000 - 11 Bq 0.250622 -1.204858 5.042193 0.000000 0.000000 0.000000 - 12 Bq 1.449080 -2.429163 5.621272 0.000000 0.000000 0.000000 - 13 Bq 0.122741 -0.022413 6.404554 0.000000 0.000000 0.000000 - 14 Bq -4.989394 0.775715 0.666262 0.000000 0.000000 0.000000 - 15 Bq -5.606403 1.307430 2.280925 0.000000 0.000000 0.000000 - 16 Bq -5.924542 1.770036 -0.520068 0.000000 0.000000 0.000000 - 17 Bq 0.542272 4.912858 0.689639 0.000000 0.000000 0.000000 - 18 Bq 0.544377 5.573535 2.373105 0.000000 0.000000 0.000000 - 19 Bq -0.099175 6.268504 -0.320967 0.000000 0.000000 0.000000 - 20 Bq -3.725387 -4.287201 -6.890770 -0.004223 -0.004927 -0.007986 - 21 Bq -4.224374 -6.045832 -7.369617 0.001516 0.002192 0.002701 - 22 Bq -5.250810 -3.334239 -6.311100 0.003060 0.001978 0.003768 - 23 Bq 8.041520 -4.081697 -1.451592 0.008792 -0.004527 -0.001754 - 24 Bq 7.465737 -5.857210 -1.746710 -0.003452 0.002735 0.000878 - 25 Bq 9.873603 -4.081280 -0.988409 -0.003352 0.001405 0.000387 - 26 Bq -6.086827 5.048452 4.728741 -0.006839 0.005607 0.005141 - 27 Bq -5.019499 6.607080 4.678181 0.002553 -0.003331 -0.002302 - 28 Bq -7.818748 5.489391 5.342816 0.002600 -0.001806 -0.001726 - 29 Bq 3.783642 4.220780 4.976593 0.007888 0.008674 0.010051 - 30 Bq 3.835089 6.061043 4.550154 -0.002772 -0.004338 -0.003177 - 31 Bq 5.128631 3.829185 6.244948 -0.003179 -0.002336 -0.003775 + 1 K 1.063340 0.639374 0.424372 -0.004680 -0.000527 -0.002062 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5705028626730144 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -8267,56 +8894,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00231090 0.03042816 0.08114845 - 2 Bq 0.0000 -0.24291508 -2.59829147 -0.47967528 - 3 Bq 0.0000 -0.65365924 -3.21822575 0.12267000 - 4 Bq 0.0000 -0.43802399 -2.93220078 -1.35505296 - 5 Bq 0.0000 2.57564336 -0.15722946 -0.06470689 - 6 Bq 0.0000 3.24216298 -0.22616873 0.61855587 - 7 Bq 0.0000 3.05487500 -0.22441248 -0.89034148 - 8 Bq 0.0000 -0.12457259 0.45141192 -2.57328900 - 9 Bq 0.0000 0.38446112 1.10799855 -3.04829188 - 10 Bq 0.0000 -0.91286926 0.31669959 -3.09892191 - 11 Bq 0.0000 0.13289860 -0.63888852 2.67321864 - 12 Bq 0.0000 0.76824429 -1.28892617 2.97261141 - 13 Bq 0.0000 0.06251537 -0.00820271 3.38954999 - 14 Bq 0.0000 -2.64524228 0.41098440 0.35281523 - 15 Bq 0.0000 -2.96481824 0.68971102 1.21073818 - 16 Bq 0.0000 -3.13443318 0.93622218 -0.28016702 - 17 Bq 0.0000 0.28441545 2.60377895 0.36295359 - 18 Bq 0.0000 0.29006518 2.94450011 1.25722792 - 19 Bq 0.0000 -0.05376699 3.31779807 -0.17710042 - 20 Bq -0.8476 -1.97165764 -2.26898103 -3.64568687 - 21 Bq 0.4238 -2.23916654 -3.19880691 -3.89839906 - 22 Bq 0.4238 -2.77700920 -1.76145107 -3.33938175 - 23 Bq -0.8476 4.25688443 -2.16408874 -0.76884776 - 24 Bq 0.4238 3.95048509 -3.10292319 -0.92604140 - 25 Bq 0.4238 5.22637742 -2.16589880 -0.52373439 - 26 Bq -0.8476 -3.21771047 2.67182622 2.50025523 - 27 Bq 0.4238 -2.68009828 3.51488661 2.48532988 - 28 Bq 0.4238 -4.14078884 2.87026119 2.82972507 - 29 Bq -0.8476 2.00232826 2.23159176 2.63293640 - 30 Bq 0.4238 2.03124085 3.20515386 2.40635024 - 31 Bq 0.4238 2.71368827 2.02377765 3.30433836 + 1 K 19.0000 0.57052686 0.32388636 0.22633302 Atomic Mass ----------- @@ -8324,77 +8921,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7652961159 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0829725512 1.0925169199 2.9136181903 + 20.4846493215 11.6290728818 8.1264404033 - Forming initial guess at 18.3s + Forming initial guess at 18.2s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5716715627720741 - Starting SCF solution at 18.3s + Starting SCF solution at 18.2s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5716715627720741 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5716715627720741 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5716715627720741 Final RHF results ------------------ - Total SCF energy = -593.049624121782 - One-electron energy = -811.761086548969 - Two-electron energy = 219.476758543060 - Nuclear repulsion energy = -0.765296115874 + Total SCF energy = -593.039450008283 + One-electron energy = -811.944135414783 + Two-electron energy = 219.476356969272 + Nuclear repulsion energy = -0.571671562772 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5716715627720741 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00231090 0.03042816 0.08114845 - 2 Bq 0.0000 -0.24291508 -2.59829147 -0.47967528 - 3 Bq 0.0000 -0.65365924 -3.21822575 0.12267000 - 4 Bq 0.0000 -0.43802399 -2.93220078 -1.35505296 - 5 Bq 0.0000 2.57564336 -0.15722946 -0.06470689 - 6 Bq 0.0000 3.24216298 -0.22616873 0.61855587 - 7 Bq 0.0000 3.05487500 -0.22441248 -0.89034148 - 8 Bq 0.0000 -0.12457259 0.45141192 -2.57328900 - 9 Bq 0.0000 0.38446112 1.10799855 -3.04829188 - 10 Bq 0.0000 -0.91286926 0.31669959 -3.09892191 - 11 Bq 0.0000 0.13289860 -0.63888852 2.67321864 - 12 Bq 0.0000 0.76824429 -1.28892617 2.97261141 - 13 Bq 0.0000 0.06251537 -0.00820271 3.38954999 - 14 Bq 0.0000 -2.64524228 0.41098440 0.35281523 - 15 Bq 0.0000 -2.96481824 0.68971102 1.21073818 - 16 Bq 0.0000 -3.13443318 0.93622218 -0.28016702 - 17 Bq 0.0000 0.28441545 2.60377895 0.36295359 - 18 Bq 0.0000 0.29006518 2.94450011 1.25722792 - 19 Bq 0.0000 -0.05376699 3.31779807 -0.17710042 - 20 Bq -0.8476 -1.97165764 -2.26898103 -3.64568687 - 21 Bq 0.4238 -2.23916654 -3.19880691 -3.89839906 - 22 Bq 0.4238 -2.77700920 -1.76145107 -3.33938175 - 23 Bq -0.8476 4.25688443 -2.16408874 -0.76884776 - 24 Bq 0.4238 3.95048509 -3.10292319 -0.92604140 - 25 Bq 0.4238 5.22637742 -2.16589880 -0.52373439 - 26 Bq -0.8476 -3.21771047 2.67182622 2.50025523 - 27 Bq 0.4238 -2.68009828 3.51488661 2.48532988 - 28 Bq 0.4238 -4.14078884 2.87026119 2.82972507 - 29 Bq -0.8476 2.00232826 2.23159176 2.63293640 - 30 Bq 0.4238 2.03124085 3.20515386 2.40635024 - 31 Bq 0.4238 2.71368827 2.02377765 3.30433836 + 1 K 19.0000 0.57052686 0.32388636 0.22633302 Atomic Mass ----------- @@ -8402,13 +8979,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7652961159 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0829725512 1.0925169199 2.9136181903 + 20.4846493215 11.6290728818 8.1264404033 @@ -8416,44 +8993,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.004367 0.057501 0.153348 -0.002584 -0.001392 -0.002242 - 2 Bq -0.459043 -4.910059 -0.906455 0.000000 0.000000 0.000000 - 3 Bq -1.235237 -6.081565 0.231813 0.000000 0.000000 0.000000 - 4 Bq -0.827745 -5.541056 -2.560679 0.000000 0.000000 0.000000 - 5 Bq 4.867260 -0.297121 -0.122278 0.000000 0.000000 0.000000 - 6 Bq 6.126800 -0.427397 1.168901 0.000000 0.000000 0.000000 - 7 Bq 5.772877 -0.424078 -1.682501 0.000000 0.000000 0.000000 - 8 Bq -0.235408 0.853045 -4.862811 0.000000 0.000000 0.000000 - 9 Bq 0.726526 2.093814 -5.760436 0.000000 0.000000 0.000000 - 10 Bq -1.725073 0.598475 -5.856113 0.000000 0.000000 0.000000 - 11 Bq 0.251142 -1.207324 5.051651 0.000000 0.000000 0.000000 - 12 Bq 1.451771 -2.435717 5.617421 0.000000 0.000000 0.000000 - 13 Bq 0.118137 -0.015501 6.405321 0.000000 0.000000 0.000000 - 14 Bq -4.998783 0.776648 0.666724 0.000000 0.000000 0.000000 - 15 Bq -5.602694 1.303365 2.287963 0.000000 0.000000 0.000000 - 16 Bq -5.923220 1.769203 -0.529439 0.000000 0.000000 0.000000 - 17 Bq 0.537467 4.920429 0.685883 0.000000 0.000000 0.000000 - 18 Bq 0.548144 5.564298 2.375816 0.000000 0.000000 0.000000 - 19 Bq -0.101605 6.269729 -0.334671 0.000000 0.000000 0.000000 - 20 Bq -3.725893 -4.287752 -6.889349 -0.004222 -0.004927 -0.007985 - 21 Bq -4.231411 -6.044869 -7.366906 0.001518 0.002190 0.002699 - 22 Bq -5.247786 -3.328660 -6.310516 0.003061 0.001976 0.003773 - 23 Bq 8.044345 -4.089535 -1.452912 0.008774 -0.004524 -0.001754 - 24 Bq 7.465334 -5.863675 -1.749964 -0.003447 0.002734 0.000879 - 25 Bq 9.876421 -4.092955 -0.989714 -0.003345 0.001406 0.000388 - 26 Bq -6.080591 5.049019 4.724797 -0.006848 0.005621 0.005146 - 27 Bq -5.064651 6.642173 4.696592 0.002531 -0.003290 -0.002269 - 28 Bq -7.824956 5.424007 5.347405 0.002622 -0.001798 -0.001740 - 29 Bq 3.783852 4.217097 4.975528 0.007902 0.008680 0.010060 - 30 Bq 3.838489 6.056863 4.547343 -0.002779 -0.004341 -0.003177 - 31 Bq 5.128127 3.824385 6.244294 -0.003183 -0.002336 -0.003778 + 1 K 1.078139 0.612056 0.427707 -0.004652 -0.000552 -0.002017 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5716715627720741 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -8464,56 +9008,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00273698 0.03045406 0.08262448 - 2 Bq 0.0000 -0.24232868 -2.60198410 -0.48034769 - 3 Bq 0.0000 -0.66057393 -3.22947488 0.10886812 - 4 Bq 0.0000 -0.44787830 -2.94735428 -1.34886239 - 5 Bq 0.0000 2.57900380 -0.15280290 -0.06340208 - 6 Bq 0.0000 3.25749613 -0.22811564 0.60728798 - 7 Bq 0.0000 3.07115984 -0.22619339 -0.88086484 - 8 Bq 0.0000 -0.12509604 0.45280547 -2.57510610 - 9 Bq 0.0000 0.37184313 1.10974017 -3.06227883 - 10 Bq 0.0000 -0.90758531 0.32923695 -3.11203371 - 11 Bq 0.0000 0.13215496 -0.64039147 2.67719799 - 12 Bq 0.0000 0.77132262 -1.28046632 2.98963669 - 13 Bq 0.0000 0.07519527 -0.01702693 3.40109111 - 14 Bq 0.0000 -2.64947274 0.40994756 0.35263717 - 15 Bq 0.0000 -2.97709716 0.70248746 1.20289106 - 16 Bq 0.0000 -3.14461127 0.94579991 -0.26667624 - 17 Bq 0.0000 0.28214237 2.60607744 0.35976995 - 18 Bq 0.0000 0.28215049 2.96253291 1.24790775 - 19 Bq 0.0000 -0.05715693 3.33323077 -0.16174038 - 20 Bq -0.8476 -1.97200611 -2.26937837 -3.64479586 - 21 Bq 0.4238 -2.24368207 -3.19817736 -3.89683824 - 22 Bq 0.4238 -2.77510026 -1.75797253 -3.33901062 - 23 Bq -0.8476 4.25857664 -2.16895310 -0.76966005 - 24 Bq 0.4238 3.95029450 -3.10697269 -0.92803300 - 25 Bq 0.4238 5.22806003 -2.17301770 -0.52453551 - 26 Bq -0.8476 -3.21389651 2.67220276 2.49789257 - 27 Bq 0.4238 -2.70975972 3.53582190 2.49495653 - 28 Bq 0.4238 -4.14303486 2.82911554 2.83267739 - 29 Bq -0.8476 2.00240981 2.22926915 2.63223432 - 30 Bq 0.4238 2.03322738 3.20256069 2.40473858 - 31 Bq 0.4238 2.71325425 2.02072342 3.30395547 + 1 K 19.0000 0.57792372 0.30924816 0.22815713 Atomic Mass ----------- @@ -8521,77 +9035,171 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7698500691 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0982707017 1.0934468527 2.9666148296 + 20.7502318123 11.1034914912 8.1919345728 + + + + Forming initial guess at 18.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5727444619447908 + + Starting SCF solution at 18.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5727444619447908 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5727444619447908 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5727444619447908 + + + Final RHF results + ------------------ + + Total SCF energy = -593.039506074857 + One-electron energy = -811.943127994654 + Two-electron energy = 219.476366381742 + Nuclear repulsion energy = -0.572744461945 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5727444619447908 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.57792372 0.30924816 0.22815713 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 20.7502318123 11.1034914912 8.1919345728 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.092117 0.584394 0.431154 -0.004624 -0.000577 -0.001969 + + Bq nuclear interaction energy = -0.5727444619447908 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.58484583 0.29445846 0.23004901 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 20.9987688044 10.5724701412 8.2598622736 Forming initial guess at 18.7s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5737171149377924 Starting SCF solution at 18.7s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5737171149377924 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5737171149377924 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5737171149377924 Final RHF results ------------------ - Total SCF energy = -593.049864043731 - One-electron energy = -811.756769109699 - Two-electron energy = 219.476755135064 - Nuclear repulsion energy = -0.769850069096 + Total SCF energy = -593.039556861025 + One-electron energy = -811.942215687830 + Two-electron energy = 219.476375941744 + Nuclear repulsion energy = -0.573717114938 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5737171149377924 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00273698 0.03045406 0.08262448 - 2 Bq 0.0000 -0.24232868 -2.60198410 -0.48034769 - 3 Bq 0.0000 -0.66057393 -3.22947488 0.10886812 - 4 Bq 0.0000 -0.44787830 -2.94735428 -1.34886239 - 5 Bq 0.0000 2.57900380 -0.15280290 -0.06340208 - 6 Bq 0.0000 3.25749613 -0.22811564 0.60728798 - 7 Bq 0.0000 3.07115984 -0.22619339 -0.88086484 - 8 Bq 0.0000 -0.12509604 0.45280547 -2.57510610 - 9 Bq 0.0000 0.37184313 1.10974017 -3.06227883 - 10 Bq 0.0000 -0.90758531 0.32923695 -3.11203371 - 11 Bq 0.0000 0.13215496 -0.64039147 2.67719799 - 12 Bq 0.0000 0.77132262 -1.28046632 2.98963669 - 13 Bq 0.0000 0.07519527 -0.01702693 3.40109111 - 14 Bq 0.0000 -2.64947274 0.40994756 0.35263717 - 15 Bq 0.0000 -2.97709716 0.70248746 1.20289106 - 16 Bq 0.0000 -3.14461127 0.94579991 -0.26667624 - 17 Bq 0.0000 0.28214237 2.60607744 0.35976995 - 18 Bq 0.0000 0.28215049 2.96253291 1.24790775 - 19 Bq 0.0000 -0.05715693 3.33323077 -0.16174038 - 20 Bq -0.8476 -1.97200611 -2.26937837 -3.64479586 - 21 Bq 0.4238 -2.24368207 -3.19817736 -3.89683824 - 22 Bq 0.4238 -2.77510026 -1.75797253 -3.33901062 - 23 Bq -0.8476 4.25857664 -2.16895310 -0.76966005 - 24 Bq 0.4238 3.95029450 -3.10697269 -0.92803300 - 25 Bq 0.4238 5.22806003 -2.17301770 -0.52453551 - 26 Bq -0.8476 -3.21389651 2.67220276 2.49789257 - 27 Bq 0.4238 -2.70975972 3.53582190 2.49495653 - 28 Bq 0.4238 -4.14303486 2.82911554 2.83267739 - 29 Bq -0.8476 2.00240981 2.22926915 2.63223432 - 30 Bq 0.4238 2.03322738 3.20256069 2.40473858 - 31 Bq 0.4238 2.71325425 2.02072342 3.30395547 + 1 K 19.0000 0.58484583 0.29445846 0.23004901 Atomic Mass ----------- @@ -8599,13 +9207,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7698500691 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0982707017 1.0934468527 2.9666148296 + 20.9987688044 10.5724701412 8.2598622736 @@ -8613,44 +9221,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.005172 0.057550 0.156138 -0.002579 -0.001467 -0.002282 - 2 Bq -0.457935 -4.917037 -0.907726 0.000000 0.000000 0.000000 - 3 Bq -1.248304 -6.102823 0.205731 0.000000 0.000000 0.000000 - 4 Bq -0.846367 -5.569692 -2.548980 0.000000 0.000000 0.000000 - 5 Bq 4.873611 -0.288756 -0.119813 0.000000 0.000000 0.000000 - 6 Bq 6.155775 -0.431076 1.147608 0.000000 0.000000 0.000000 - 7 Bq 5.803651 -0.427444 -1.664593 0.000000 0.000000 0.000000 - 8 Bq -0.236397 0.855678 -4.866245 0.000000 0.000000 0.000000 - 9 Bq 0.702682 2.097105 -5.786868 0.000000 0.000000 0.000000 - 10 Bq -1.715088 0.622168 -5.880891 0.000000 0.000000 0.000000 - 11 Bq 0.249737 -1.210164 5.059171 0.000000 0.000000 0.000000 - 12 Bq 1.457588 -2.419730 5.649594 0.000000 0.000000 0.000000 - 13 Bq 0.142098 -0.032176 6.427130 0.000000 0.000000 0.000000 - 14 Bq -5.006777 0.774689 0.666388 0.000000 0.000000 0.000000 - 15 Bq -5.625898 1.327509 2.273134 0.000000 0.000000 0.000000 - 16 Bq -5.942454 1.787303 -0.503945 0.000000 0.000000 0.000000 - 17 Bq 0.533172 4.924772 0.679867 0.000000 0.000000 0.000000 - 18 Bq 0.533187 5.598375 2.358204 0.000000 0.000000 0.000000 - 19 Bq -0.108011 6.298893 -0.305645 0.000000 0.000000 0.000000 - 20 Bq -3.726551 -4.288503 -6.887665 -0.004220 -0.004926 -0.007983 - 21 Bq -4.239944 -6.043679 -7.363957 0.001520 0.002189 0.002698 - 22 Bq -5.244179 -3.322086 -6.309815 0.003062 0.001975 0.003778 - 23 Bq 8.047543 -4.098727 -1.454447 0.008755 -0.004522 -0.001754 - 24 Bq 7.464974 -5.871327 -1.753728 -0.003440 0.002732 0.000881 - 25 Bq 9.879601 -4.106408 -0.991228 -0.003338 0.001407 0.000388 - 26 Bq -6.073384 5.049731 4.720332 -0.006859 0.005638 0.005153 - 27 Bq -5.120703 6.681735 4.714784 0.002507 -0.003243 -0.002231 - 28 Bq -7.829201 5.346253 5.352984 0.002649 -0.001789 -0.001758 - 29 Bq 3.784006 4.212708 4.974202 0.007920 0.008687 0.010070 - 30 Bq 3.842243 6.051962 4.544297 -0.002787 -0.004344 -0.003178 - 31 Bq 5.127307 3.818614 6.243571 -0.003189 -0.002337 -0.003782 + 1 K 1.105198 0.556446 0.434730 -0.004597 -0.000602 -0.001921 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5737171149377924 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -8661,56 +9236,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00321028 0.03050110 0.08442019 - 2 Bq 0.0000 -0.24499918 -2.61161111 -0.48265525 - 3 Bq 0.0000 -0.64818292 -3.20911409 0.14685443 - 4 Bq 0.0000 -0.42662036 -2.91523894 -1.37185314 - 5 Bq 0.0000 2.58944538 -0.14842102 -0.06269083 - 6 Bq 0.0000 3.23053025 -0.22421372 0.64378974 - 7 Bq 0.0000 3.03434758 -0.22195667 -0.90679007 - 8 Bq 0.0000 -0.12729678 0.45740988 -2.58286954 - 9 Bq 0.0000 0.40716302 1.11155050 -3.03264956 - 10 Bq 0.0000 -0.92662533 0.29772727 -3.08429184 - 11 Bq 0.0000 0.13440917 -0.64227441 2.68752649 - 12 Bq 0.0000 0.77023531 -1.30625610 2.95342660 - 13 Bq 0.0000 0.04517762 0.00986902 3.38221756 - 14 Bq 0.0000 -2.65917588 0.41341197 0.35372564 - 15 Bq 0.0000 -2.94919674 0.67277148 1.22806535 - 16 Bq 0.0000 -3.12449318 0.92720586 -0.30608087 - 17 Bq 0.0000 0.27725086 2.61601865 0.35841987 - 18 Bq 0.0000 0.30236425 2.91453546 1.26732362 - 19 Bq 0.0000 -0.05553289 3.30851329 -0.21215454 - 20 Bq -0.8476 -1.97246301 -2.26992313 -3.64374522 - 21 Bq 0.4238 -2.24916681 -3.19740106 -3.89518230 - 22 Bq 0.4238 -2.77281871 -1.75389325 -3.33854888 - 23 Bq -0.8476 4.26043044 -2.17458412 -0.77057886 - 24 Bq 0.4238 3.95011840 -3.11169969 -0.93033364 - 25 Bq 0.4238 5.22990846 -2.18110708 -0.52548592 - 26 Bq -0.8476 -3.20954579 2.67268197 2.49524601 - 27 Bq 0.4238 -2.74654976 3.55900360 2.50356995 - 28 Bq 0.4238 -4.14334558 2.78056961 2.83638952 - 29 Bq -0.8476 2.00243376 2.22650592 2.63136067 - 30 Bq 0.4238 2.03539534 3.19952632 2.40300700 - 31 Bq 0.4238 2.71260068 2.01705303 3.30351615 + 1 K 19.0000 0.59125296 0.27954514 0.23201715 Atomic Mass ----------- @@ -8718,77 +9263,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7747185410 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1152643509 1.0951355442 3.0310893418 + 21.2288156532 10.0370105204 8.3305280123 - Forming initial guess at 19.0s + Forming initial guess at 18.9s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5745849554893907 - Starting SCF solution at 19.0s + Starting SCF solution at 18.9s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5745849554893907 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5745849554893907 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5745849554893907 Final RHF results ------------------ - Total SCF energy = -593.050120578641 - One-electron energy = -811.752149817074 - Two-electron energy = 219.476747779412 - Nuclear repulsion energy = -0.774718540979 + Total SCF energy = -593.039602128191 + One-electron energy = -811.941402780454 + Two-electron energy = 219.476385607752 + Nuclear repulsion energy = -0.574584955489 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5745849554893907 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00321028 0.03050110 0.08442019 - 2 Bq 0.0000 -0.24499918 -2.61161111 -0.48265525 - 3 Bq 0.0000 -0.64818292 -3.20911409 0.14685443 - 4 Bq 0.0000 -0.42662036 -2.91523894 -1.37185314 - 5 Bq 0.0000 2.58944538 -0.14842102 -0.06269083 - 6 Bq 0.0000 3.23053025 -0.22421372 0.64378974 - 7 Bq 0.0000 3.03434758 -0.22195667 -0.90679007 - 8 Bq 0.0000 -0.12729678 0.45740988 -2.58286954 - 9 Bq 0.0000 0.40716302 1.11155050 -3.03264956 - 10 Bq 0.0000 -0.92662533 0.29772727 -3.08429184 - 11 Bq 0.0000 0.13440917 -0.64227441 2.68752649 - 12 Bq 0.0000 0.77023531 -1.30625610 2.95342660 - 13 Bq 0.0000 0.04517762 0.00986902 3.38221756 - 14 Bq 0.0000 -2.65917588 0.41341197 0.35372564 - 15 Bq 0.0000 -2.94919674 0.67277148 1.22806535 - 16 Bq 0.0000 -3.12449318 0.92720586 -0.30608087 - 17 Bq 0.0000 0.27725086 2.61601865 0.35841987 - 18 Bq 0.0000 0.30236425 2.91453546 1.26732362 - 19 Bq 0.0000 -0.05553289 3.30851329 -0.21215454 - 20 Bq -0.8476 -1.97246301 -2.26992313 -3.64374522 - 21 Bq 0.4238 -2.24916681 -3.19740106 -3.89518230 - 22 Bq 0.4238 -2.77281871 -1.75389325 -3.33854888 - 23 Bq -0.8476 4.26043044 -2.17458412 -0.77057886 - 24 Bq 0.4238 3.95011840 -3.11169969 -0.93033364 - 25 Bq 0.4238 5.22990846 -2.18110708 -0.52548592 - 26 Bq -0.8476 -3.20954579 2.67268197 2.49524601 - 27 Bq 0.4238 -2.74654976 3.55900360 2.50356995 - 28 Bq 0.4238 -4.14334558 2.78056961 2.83638952 - 29 Bq -0.8476 2.00243376 2.22650592 2.63136067 - 30 Bq 0.4238 2.03539534 3.19952632 2.40300700 - 31 Bq 0.4238 2.71260068 2.01705303 3.30351615 + 1 K 19.0000 0.59125296 0.27954514 0.23201715 Atomic Mass ----------- @@ -8796,13 +9321,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7747185410 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1152643509 1.0951355442 3.0310893418 + 21.2288156532 10.0370105204 8.3305280123 @@ -8810,44 +9335,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.006067 0.057639 0.159531 -0.002579 -0.001552 -0.002328 - 2 Bq -0.462981 -4.935229 -0.912086 0.000000 0.000000 0.000000 - 3 Bq -1.224888 -6.064346 0.277515 0.000000 0.000000 0.000000 - 4 Bq -0.806196 -5.509003 -2.592427 0.000000 0.000000 0.000000 - 5 Bq 4.893342 -0.280475 -0.118468 0.000000 0.000000 0.000000 - 6 Bq 6.104817 -0.423702 1.216586 0.000000 0.000000 0.000000 - 7 Bq 5.734085 -0.419437 -1.713585 0.000000 0.000000 0.000000 - 8 Bq -0.240556 0.864379 -4.880916 0.000000 0.000000 0.000000 - 9 Bq 0.769427 2.100526 -5.730877 0.000000 0.000000 0.000000 - 10 Bq -1.751068 0.562623 -5.828466 0.000000 0.000000 0.000000 - 11 Bq 0.253997 -1.213723 5.078689 0.000000 0.000000 0.000000 - 12 Bq 1.455534 -2.468466 5.581167 0.000000 0.000000 0.000000 - 13 Bq 0.085373 0.018650 6.391464 0.000000 0.000000 0.000000 - 14 Bq -5.025114 0.781235 0.668445 0.000000 0.000000 0.000000 - 15 Bq -5.573174 1.271354 2.320707 0.000000 0.000000 0.000000 - 16 Bq -5.904436 1.752165 -0.578409 0.000000 0.000000 0.000000 - 17 Bq 0.523928 4.943558 0.677315 0.000000 0.000000 0.000000 - 18 Bq 0.571386 5.507673 2.394894 0.000000 0.000000 0.000000 - 19 Bq -0.104942 6.252184 -0.400914 0.000000 0.000000 0.000000 - 20 Bq -3.727415 -4.289533 -6.885680 -0.004217 -0.004924 -0.007980 - 21 Bq -4.250309 -6.042212 -7.360827 0.001522 0.002186 0.002695 - 22 Bq -5.239868 -3.314378 -6.308943 0.003063 0.001973 0.003785 - 23 Bq 8.051046 -4.109368 -1.456183 0.008732 -0.004519 -0.001754 - 24 Bq 7.464641 -5.880260 -1.758076 -0.003432 0.002730 0.000882 - 25 Bq 9.883094 -4.121695 -0.993024 -0.003330 0.001408 0.000389 - 26 Bq -6.065162 5.050637 4.715331 -0.006871 0.005657 0.005160 - 27 Bq -5.190226 6.725542 4.731061 0.002483 -0.003190 -0.002186 - 28 Bq -7.829788 5.254515 5.359999 0.002681 -0.001779 -0.001780 - 29 Bq 3.784051 4.207486 4.972551 0.007940 0.008696 0.010084 - 30 Bq 3.846339 6.046228 4.541025 -0.002796 -0.004348 -0.003180 - 31 Bq 5.126072 3.811678 6.242740 -0.003195 -0.002337 -0.003787 + 1 K 1.117306 0.528264 0.438449 -0.004572 -0.000625 -0.001871 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5745849554893907 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -8858,56 +9350,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00361413 0.03065797 0.08659985 - 2 Bq 0.0000 -0.23589056 -2.60383312 -0.47989003 - 3 Bq 0.0000 -0.70557619 -3.30181747 -0.02375160 - 4 Bq 0.0000 -0.52379768 -3.06071696 -1.26996344 - 5 Bq 0.0000 2.57839927 -0.14001970 -0.05888915 - 6 Bq 0.0000 3.35796947 -0.24395364 0.48637872 - 7 Bq 0.0000 3.19545535 -0.24185130 -0.78326583 - 8 Bq 0.0000 -0.12426402 0.45232492 -2.57144556 - 9 Bq 0.0000 0.25001808 1.10342530 -3.16459833 - 10 Bq 0.0000 -0.83997677 0.43820588 -3.20658754 - 11 Bq 0.0000 0.12565501 -0.64418144 2.67942166 - 12 Bq 0.0000 0.77753846 -1.19000500 3.11870928 - 13 Bq 0.0000 0.18226038 -0.10929261 3.47096389 - 14 Bq 0.0000 -2.65368641 0.40038753 0.35020785 - 15 Bq 0.0000 -3.06996678 0.80351903 1.11181447 - 16 Bq 0.0000 -3.21241399 1.01010954 -0.13136461 - 17 Bq 0.0000 0.27918635 2.60202599 0.34805763 - 18 Bq 0.0000 0.21402171 3.11384676 1.15406140 - 19 Bq 0.0000 -0.06614735 3.42488788 0.00238156 - 20 Bq -0.8476 -1.97306500 -2.27067680 -3.64251252 - 21 Bq 0.4238 -2.25585157 -3.19643669 -3.89351266 - 22 Bq 0.4238 -2.77008588 -1.74912646 -3.33797413 - 23 Bq -0.8476 4.26253233 -2.18121744 -0.77167008 - 24 Bq 0.4238 3.95007999 -3.11736313 -0.93293187 - 25 Bq 0.4238 5.23199893 -2.19034760 -0.52661557 - 26 Bq -0.8476 -3.20467404 2.67332559 2.49233502 - 27 Bq 0.4238 -2.79202585 3.58404854 2.50981838 - 28 Bq 0.4238 -4.14044555 2.72401140 2.84128077 - 29 Bq -0.8476 2.00235809 2.22321520 2.63026197 - 30 Bq 0.4238 2.03771462 3.19597356 2.40115164 - 31 Bq 0.4238 2.71165401 2.01264620 3.30298808 + 1 K 19.0000 0.59710510 0.26453322 0.23406986 Atomic Mass ----------- @@ -8915,77 +9377,171 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7797391986 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1297646722 1.1007680056 3.1093498472 + 21.4389355966 9.4980108124 8.4042301908 + + + + Forming initial guess at 19.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5753435981508985 + + Starting SCF solution at 19.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5753435981508985 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5753435981508985 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5753435981508985 + + + Final RHF results + ------------------ + + Total SCF energy = -593.039641647129 + One-electron energy = -811.940693391235 + Two-electron energy = 219.476395342256 + Nuclear repulsion energy = -0.575343598151 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5753435981508985 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.59710510 0.26453322 0.23406986 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 21.4389355966 9.4980108124 8.4042301908 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.128365 0.499895 0.442328 -0.004547 -0.000648 -0.001819 + + Bq nuclear interaction energy = -0.5753435981508985 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.60236288 0.24944493 0.23621521 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 21.6277151461 8.9562688491 8.4812582875 Forming initial guess at 19.3s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5759886889635843 Starting SCF solution at 19.3s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5759886889635843 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5759886889635843 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5759886889635843 Final RHF results ------------------ - Total SCF energy = -593.050385194087 - One-electron energy = -811.747386067303 - Two-electron energy = 219.476740071784 - Nuclear repulsion energy = -0.779739198568 + Total SCF energy = -593.039675190060 + One-electron energy = -811.940091613305 + Two-electron energy = 219.476405112209 + Nuclear repulsion energy = -0.575988688964 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5759886889635843 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00361413 0.03065797 0.08659985 - 2 Bq 0.0000 -0.23589056 -2.60383312 -0.47989003 - 3 Bq 0.0000 -0.70557619 -3.30181747 -0.02375160 - 4 Bq 0.0000 -0.52379768 -3.06071696 -1.26996344 - 5 Bq 0.0000 2.57839927 -0.14001970 -0.05888915 - 6 Bq 0.0000 3.35796947 -0.24395364 0.48637872 - 7 Bq 0.0000 3.19545535 -0.24185130 -0.78326583 - 8 Bq 0.0000 -0.12426402 0.45232492 -2.57144556 - 9 Bq 0.0000 0.25001808 1.10342530 -3.16459833 - 10 Bq 0.0000 -0.83997677 0.43820588 -3.20658754 - 11 Bq 0.0000 0.12565501 -0.64418144 2.67942166 - 12 Bq 0.0000 0.77753846 -1.19000500 3.11870928 - 13 Bq 0.0000 0.18226038 -0.10929261 3.47096389 - 14 Bq 0.0000 -2.65368641 0.40038753 0.35020785 - 15 Bq 0.0000 -3.06996678 0.80351903 1.11181447 - 16 Bq 0.0000 -3.21241399 1.01010954 -0.13136461 - 17 Bq 0.0000 0.27918635 2.60202599 0.34805763 - 18 Bq 0.0000 0.21402171 3.11384676 1.15406140 - 19 Bq 0.0000 -0.06614735 3.42488788 0.00238156 - 20 Bq -0.8476 -1.97306500 -2.27067680 -3.64251252 - 21 Bq 0.4238 -2.25585157 -3.19643669 -3.89351266 - 22 Bq 0.4238 -2.77008588 -1.74912646 -3.33797413 - 23 Bq -0.8476 4.26253233 -2.18121744 -0.77167008 - 24 Bq 0.4238 3.95007999 -3.11736313 -0.93293187 - 25 Bq 0.4238 5.23199893 -2.19034760 -0.52661557 - 26 Bq -0.8476 -3.20467404 2.67332559 2.49233502 - 27 Bq 0.4238 -2.79202585 3.58404854 2.50981838 - 28 Bq 0.4238 -4.14044555 2.72401140 2.84128077 - 29 Bq -0.8476 2.00235809 2.22321520 2.63026197 - 30 Bq 0.4238 2.03771462 3.19597356 2.40115164 - 31 Bq 0.4238 2.71165401 2.01264620 3.30298808 + 1 K 19.0000 0.60236288 0.24944493 0.23621521 Atomic Mass ----------- @@ -8993,13 +9549,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7797391986 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1297646722 1.1007680056 3.1093498472 + 21.6277151461 8.9562688491 8.4812582875 @@ -9007,44 +9563,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.006830 0.057935 0.163650 -0.002586 -0.001647 -0.002378 - 2 Bq -0.445769 -4.920531 -0.906861 0.000000 0.000000 0.000000 - 3 Bq -1.333346 -6.239530 -0.044884 0.000000 0.000000 0.000000 - 4 Bq -0.989834 -5.783916 -2.399883 0.000000 0.000000 0.000000 - 5 Bq 4.872468 -0.264599 -0.111284 0.000000 0.000000 0.000000 - 6 Bq 6.345642 -0.461006 0.919123 0.000000 0.000000 0.000000 - 7 Bq 6.038535 -0.457033 -1.480158 0.000000 0.000000 0.000000 - 8 Bq -0.234825 0.854770 -4.859328 0.000000 0.000000 0.000000 - 9 Bq 0.472466 2.085171 -5.980224 0.000000 0.000000 0.000000 - 10 Bq -1.587326 0.828089 -6.059572 0.000000 0.000000 0.000000 - 11 Bq 0.237454 -1.217326 5.063373 0.000000 0.000000 0.000000 - 12 Bq 1.469335 -2.248783 5.893506 0.000000 0.000000 0.000000 - 13 Bq 0.344422 -0.206533 6.559171 0.000000 0.000000 0.000000 - 14 Bq -5.014740 0.756623 0.661797 0.000000 0.000000 0.000000 - 15 Bq -5.801396 1.518431 2.101025 0.000000 0.000000 0.000000 - 16 Bq -6.070582 1.908830 -0.248243 0.000000 0.000000 0.000000 - 17 Bq 0.527586 4.917116 0.657734 0.000000 0.000000 0.000000 - 18 Bq 0.404442 5.884317 2.180860 0.000000 0.000000 0.000000 - 19 Bq -0.125000 6.472100 0.004501 0.000000 0.000000 0.000000 - 20 Bq -3.728552 -4.290957 -6.883351 -0.004214 -0.004922 -0.007976 - 21 Bq -4.262941 -6.040389 -7.357672 0.001524 0.002183 0.002692 - 22 Bq -5.234703 -3.305370 -6.307856 0.003064 0.001971 0.003793 - 23 Bq 8.055018 -4.121903 -1.458245 0.008706 -0.004517 -0.001754 - 24 Bq 7.464569 -5.890962 -1.762986 -0.003423 0.002727 0.000884 - 25 Bq 9.887044 -4.139157 -0.995159 -0.003320 0.001410 0.000390 - 26 Bq -6.055956 5.051853 4.709830 -0.006885 0.005679 0.005168 - 27 Bq -5.276164 6.772870 4.742869 0.002459 -0.003132 -0.002135 - 28 Bq -7.824308 5.147635 5.369242 0.002719 -0.001769 -0.001809 - 29 Bq 3.783908 4.201268 4.970474 0.007966 0.008709 0.010101 - 30 Bq 3.850722 6.039514 4.537519 -0.002807 -0.004354 -0.003182 - 31 Bq 5.124283 3.803350 6.241742 -0.003203 -0.002338 -0.003794 + 1 K 1.138301 0.471383 0.446382 -0.004524 -0.000670 -0.001767 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5759886889635843 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -9055,56 +9578,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00329657 0.03053461 0.08488591 - 2 Bq 0.0000 -0.24290829 -2.60972628 -0.48200002 - 3 Bq 0.0000 -0.66202881 -3.23126746 0.11287283 - 4 Bq 0.0000 -0.44809751 -2.94751569 -1.35357601 - 5 Bq 0.0000 2.58681119 -0.14658834 -0.06184885 - 6 Bq 0.0000 3.26035386 -0.22873818 0.61301478 - 7 Bq 0.0000 3.07052611 -0.22649759 -0.88372681 - 8 Bq 0.0000 -0.12658154 0.45619644 -2.58018509 - 9 Bq 0.0000 0.37576208 1.11247744 -3.06267377 - 10 Bq 0.0000 -0.91135449 0.32709507 -3.11245686 - 11 Bq 0.0000 0.13240445 -0.64267937 2.68555831 - 12 Bq 0.0000 0.77427543 -1.28400652 2.98977910 - 13 Bq 0.0000 0.07411885 -0.01304219 3.40389584 - 14 Bq 0.0000 -2.65779521 0.41041635 0.35291659 - 15 Bq 0.0000 -2.97626180 0.70183515 1.20702625 - 16 Bq 0.0000 -3.14531614 0.94716905 -0.27163835 - 17 Bq 0.0000 0.27778064 2.61266164 0.35609560 - 18 Bq 0.0000 0.28363082 2.95881537 1.24827976 - 19 Bq 0.0000 -0.05978824 3.33751432 -0.16972266 - 20 Bq -0.8476 -1.97259143 -2.27008410 -3.64348184 - 21 Bq 0.4238 -2.25059598 -3.19719762 -3.89482625 - 22 Bq 0.4238 -2.77223722 -1.75287326 -3.33842518 - 23 Bq -0.8476 4.26087954 -2.17600143 -0.77081202 - 24 Bq 0.4238 3.95011008 -3.11291005 -0.93088885 - 25 Bq 0.4238 5.23035534 -2.18308145 -0.52572724 - 26 Bq -0.8476 -3.20849765 2.67280535 2.49461888 - 27 Bq 0.4238 -2.75612487 3.56457506 2.50489796 - 28 Bq 0.4238 -4.14298203 2.76848929 2.83752341 - 29 Bq -0.8476 2.00241760 2.22580279 2.63112592 - 30 Bq 0.4238 2.03589083 3.19876745 2.40261044 - 31 Bq 0.4238 2.71239834 2.01611135 3.30340329 + 1 K 19.0000 0.60698807 0.23429978 0.23846090 Atomic Mass ----------- @@ -9112,77 +9605,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7758457807 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1183625956 1.0963390171 3.0478110537 + 21.7937813366 8.4124854484 8.5618894816 Forming initial guess at 19.6s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5765159504112074 Starting SCF solution at 19.6s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5765159504112074 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5765159504112074 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5765159504112074 Final RHF results ------------------ - Total SCF energy = -593.050179985420 - One-electron energy = -811.751084611993 - Two-electron energy = 219.476750407247 - Nuclear repulsion energy = -0.775845780674 + Total SCF energy = -593.039702533084 + One-electron energy = -811.939601471437 + Two-electron energy = 219.476414888765 + Nuclear repulsion energy = -0.576515950411 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5765159504112074 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00329657 0.03053461 0.08488591 - 2 Bq 0.0000 -0.24290829 -2.60972628 -0.48200002 - 3 Bq 0.0000 -0.66202881 -3.23126746 0.11287283 - 4 Bq 0.0000 -0.44809751 -2.94751569 -1.35357601 - 5 Bq 0.0000 2.58681119 -0.14658834 -0.06184885 - 6 Bq 0.0000 3.26035386 -0.22873818 0.61301478 - 7 Bq 0.0000 3.07052611 -0.22649759 -0.88372681 - 8 Bq 0.0000 -0.12658154 0.45619644 -2.58018509 - 9 Bq 0.0000 0.37576208 1.11247744 -3.06267377 - 10 Bq 0.0000 -0.91135449 0.32709507 -3.11245686 - 11 Bq 0.0000 0.13240445 -0.64267937 2.68555831 - 12 Bq 0.0000 0.77427543 -1.28400652 2.98977910 - 13 Bq 0.0000 0.07411885 -0.01304219 3.40389584 - 14 Bq 0.0000 -2.65779521 0.41041635 0.35291659 - 15 Bq 0.0000 -2.97626180 0.70183515 1.20702625 - 16 Bq 0.0000 -3.14531614 0.94716905 -0.27163835 - 17 Bq 0.0000 0.27778064 2.61266164 0.35609560 - 18 Bq 0.0000 0.28363082 2.95881537 1.24827976 - 19 Bq 0.0000 -0.05978824 3.33751432 -0.16972266 - 20 Bq -0.8476 -1.97259143 -2.27008410 -3.64348184 - 21 Bq 0.4238 -2.25059598 -3.19719762 -3.89482625 - 22 Bq 0.4238 -2.77223722 -1.75287326 -3.33842518 - 23 Bq -0.8476 4.26087954 -2.17600143 -0.77081202 - 24 Bq 0.4238 3.95011008 -3.11291005 -0.93088885 - 25 Bq 0.4238 5.23035534 -2.18308145 -0.52572724 - 26 Bq -0.8476 -3.20849765 2.67280535 2.49461888 - 27 Bq 0.4238 -2.75612487 3.56457506 2.50489796 - 28 Bq 0.4238 -4.14298203 2.76848929 2.83752341 - 29 Bq -0.8476 2.00241760 2.22580279 2.63112592 - 30 Bq 0.4238 2.03589083 3.19876745 2.40261044 - 31 Bq 0.4238 2.71239834 2.01611135 3.30340329 + 1 K 19.0000 0.60698807 0.23429978 0.23846090 Atomic Mass ----------- @@ -9190,13 +9663,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7758457807 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1183625956 1.0963390171 3.0478110537 + 21.7937813366 8.4124854484 8.5618894816 @@ -9204,44 +9677,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.006230 0.057702 0.160411 -0.002580 -0.001573 -0.002339 - 2 Bq -0.459030 -4.931668 -0.910848 0.000000 0.000000 0.000000 - 3 Bq -1.251053 -6.106210 0.213299 0.000000 0.000000 0.000000 - 4 Bq -0.846782 -5.569997 -2.557888 0.000000 0.000000 0.000000 - 5 Bq 4.888364 -0.277012 -0.116877 0.000000 0.000000 0.000000 - 6 Bq 6.161175 -0.432252 1.158430 0.000000 0.000000 0.000000 - 7 Bq 5.802453 -0.428018 -1.670002 0.000000 0.000000 0.000000 - 8 Bq -0.239204 0.862086 -4.875843 0.000000 0.000000 0.000000 - 9 Bq 0.710087 2.102278 -5.787614 0.000000 0.000000 0.000000 - 10 Bq -1.722210 0.618120 -5.881691 0.000000 0.000000 0.000000 - 11 Bq 0.250208 -1.214488 5.074969 0.000000 0.000000 0.000000 - 12 Bq 1.463168 -2.426420 5.649863 0.000000 0.000000 0.000000 - 13 Bq 0.140064 -0.024646 6.432430 0.000000 0.000000 0.000000 - 14 Bq -5.022505 0.775574 0.666916 0.000000 0.000000 0.000000 - 15 Bq -5.624319 1.326276 2.280949 0.000000 0.000000 0.000000 - 16 Bq -5.943786 1.789890 -0.513322 0.000000 0.000000 0.000000 - 17 Bq 0.524929 4.937215 0.672923 0.000000 0.000000 0.000000 - 18 Bq 0.535985 5.591350 2.358907 0.000000 0.000000 0.000000 - 19 Bq -0.112983 6.306988 -0.320729 0.000000 0.000000 0.000000 - 20 Bq -3.727657 -4.289837 -6.885182 -0.004217 -0.004924 -0.007979 - 21 Bq -4.253010 -6.041827 -7.360154 0.001522 0.002185 0.002694 - 22 Bq -5.238769 -3.312450 -6.308709 0.003064 0.001973 0.003787 - 23 Bq 8.051895 -4.112046 -1.456624 0.008726 -0.004519 -0.001754 - 24 Bq 7.464626 -5.882547 -1.759125 -0.003430 0.002729 0.000883 - 25 Bq 9.883938 -4.125426 -0.993480 -0.003328 0.001408 0.000389 - 26 Bq -6.063181 5.050870 4.714146 -0.006874 0.005662 0.005162 - 27 Bq -5.208321 6.736070 4.733571 0.002477 -0.003178 -0.002175 - 28 Bq -7.829101 5.231686 5.362142 0.002689 -0.001777 -0.001786 - 29 Bq 3.784021 4.206157 4.972107 0.007946 0.008699 0.010087 - 30 Bq 3.847276 6.044794 4.540275 -0.002798 -0.004349 -0.003180 - 31 Bq 5.125690 3.809898 6.242527 -0.003197 -0.002337 -0.003789 + 1 K 1.147041 0.442762 0.450626 -0.004503 -0.000692 -0.001714 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5765159504112074 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -9252,56 +9692,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00356673 0.03060523 0.08620136 - 2 Bq 0.0000 -0.24375642 -2.61483096 -0.48315359 - 3 Bq 0.0000 -0.65959059 -3.22724945 0.12337313 - 4 Bq 0.0000 -0.44309186 -2.94009680 -1.36083036 - 5 Bq 0.0000 2.59218042 -0.14327284 -0.06111425 - 6 Bq 0.0000 3.25506380 -0.22783344 0.62392893 - 7 Bq 0.0000 3.06155036 -0.22537618 -0.89105395 - 8 Bq 0.0000 -0.12766554 0.45856729 -2.58384840 - 9 Bq 0.0000 0.38561919 1.11400525 -3.05585364 - 10 Bq 0.0000 -0.91734175 0.31884490 -3.10609178 - 11 Bq 0.0000 0.13303592 -0.64396808 2.69109035 - 12 Bq 0.0000 0.77508828 -1.29153037 2.98140226 - 13 Bq 0.0000 0.06655419 -0.00523662 3.40063337 - 14 Bq 0.0000 -2.66314121 0.41140018 0.35325668 - 15 Bq 0.0000 -2.96949672 0.69443893 1.21458385 - 16 Bq 0.0000 -3.14099768 0.94320210 -0.28289497 - 17 Bq 0.0000 0.27498076 2.61750336 0.35440240 - 18 Bq 0.0000 0.28899071 2.94590615 1.25318203 - 19 Bq 0.0000 -0.06050807 3.33334007 -0.18492499 - 20 Bq -0.8476 -1.97295984 -2.27055155 -3.64274662 - 21 Bq 0.4238 -2.25462553 -3.19661922 -3.89387164 - 22 Bq 0.4238 -2.77060040 -1.75002840 -3.33807328 - 23 Bq -0.8476 4.26206424 -2.17988290 -0.77143267 - 24 Bq 0.4238 3.95005528 -3.11621999 -0.93244134 - 25 Bq 0.4238 5.23154731 -2.18848340 -0.52642422 - 26 Bq -0.8476 -3.20561671 2.67317525 2.49289223 - 27 Bq 0.4238 -2.78335678 3.57952361 2.50804821 - 28 Bq 0.4238 -4.14115594 2.73483648 2.84069210 - 29 Bq -0.8476 2.00235639 2.22383537 2.63046413 - 30 Bq 0.4238 2.03724906 3.19665089 2.40152560 - 31 Bq 0.4238 2.71181181 2.01346761 3.30308496 + 1 K 19.0000 0.61094406 0.21911470 0.24081422 Atomic Mass ----------- @@ -9309,77 +9719,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7788276628 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1280626740 1.0988745238 3.0950420340 + 21.9358205680 7.8672680490 8.6463847306 - Forming initial guess at 20.0s + Forming initial guess at 19.8s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5769214371815299 - Starting SCF solution at 20.0s + Starting SCF solution at 19.8s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5769214371815299 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5769214371815299 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5769214371815299 Final RHF results ------------------ - Total SCF energy = -593.050337148509 - One-electron energy = -811.748250151045 - Two-electron energy = 219.476740665334 - Nuclear repulsion energy = -0.778827662798 + Total SCF energy = -593.039723469537 + One-electron energy = -811.939226679257 + Two-electron energy = 219.476424646901 + Nuclear repulsion energy = -0.576921437182 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5769214371815299 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00356673 0.03060523 0.08620136 - 2 Bq 0.0000 -0.24375642 -2.61483096 -0.48315359 - 3 Bq 0.0000 -0.65959059 -3.22724945 0.12337313 - 4 Bq 0.0000 -0.44309186 -2.94009680 -1.36083036 - 5 Bq 0.0000 2.59218042 -0.14327284 -0.06111425 - 6 Bq 0.0000 3.25506380 -0.22783344 0.62392893 - 7 Bq 0.0000 3.06155036 -0.22537618 -0.89105395 - 8 Bq 0.0000 -0.12766554 0.45856729 -2.58384840 - 9 Bq 0.0000 0.38561919 1.11400525 -3.05585364 - 10 Bq 0.0000 -0.91734175 0.31884490 -3.10609178 - 11 Bq 0.0000 0.13303592 -0.64396808 2.69109035 - 12 Bq 0.0000 0.77508828 -1.29153037 2.98140226 - 13 Bq 0.0000 0.06655419 -0.00523662 3.40063337 - 14 Bq 0.0000 -2.66314121 0.41140018 0.35325668 - 15 Bq 0.0000 -2.96949672 0.69443893 1.21458385 - 16 Bq 0.0000 -3.14099768 0.94320210 -0.28289497 - 17 Bq 0.0000 0.27498076 2.61750336 0.35440240 - 18 Bq 0.0000 0.28899071 2.94590615 1.25318203 - 19 Bq 0.0000 -0.06050807 3.33334007 -0.18492499 - 20 Bq -0.8476 -1.97295984 -2.27055155 -3.64274662 - 21 Bq 0.4238 -2.25462553 -3.19661922 -3.89387164 - 22 Bq 0.4238 -2.77060040 -1.75002840 -3.33807328 - 23 Bq -0.8476 4.26206424 -2.17988290 -0.77143267 - 24 Bq 0.4238 3.95005528 -3.11621999 -0.93244134 - 25 Bq 0.4238 5.23154731 -2.18848340 -0.52642422 - 26 Bq -0.8476 -3.20561671 2.67317525 2.49289223 - 27 Bq 0.4238 -2.78335678 3.57952361 2.50804821 - 28 Bq 0.4238 -4.14115594 2.73483648 2.84069210 - 29 Bq -0.8476 2.00235639 2.22383537 2.63046413 - 30 Bq 0.4238 2.03724906 3.19665089 2.40152560 - 31 Bq 0.4238 2.71181181 2.01346761 3.30308496 + 1 K 19.0000 0.61094406 0.21911470 0.24081422 Atomic Mass ----------- @@ -9387,13 +9777,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7788276628 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1280626740 1.0988745238 3.0950420340 + 21.9358205680 7.8672680490 8.6463847306 @@ -9401,44 +9791,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.006740 0.057836 0.162897 -0.002584 -0.001629 -0.002369 - 2 Bq -0.460633 -4.941314 -0.913028 0.000000 0.000000 0.000000 - 3 Bq -1.246445 -6.098617 0.233141 0.000000 0.000000 0.000000 - 4 Bq -0.837322 -5.555977 -2.571597 0.000000 0.000000 0.000000 - 5 Bq 4.898511 -0.270746 -0.115489 0.000000 0.000000 0.000000 - 6 Bq 6.151179 -0.430543 1.179055 0.000000 0.000000 0.000000 - 7 Bq 5.785491 -0.425899 -1.683848 0.000000 0.000000 0.000000 - 8 Bq -0.241253 0.866567 -4.882765 0.000000 0.000000 0.000000 - 9 Bq 0.728715 2.105165 -5.774726 0.000000 0.000000 0.000000 - 10 Bq -1.733525 0.602530 -5.869662 0.000000 0.000000 0.000000 - 11 Bq 0.251401 -1.216923 5.085423 0.000000 0.000000 0.000000 - 12 Bq 1.464704 -2.440639 5.634033 0.000000 0.000000 0.000000 - 13 Bq 0.125769 -0.009896 6.426265 0.000000 0.000000 0.000000 - 14 Bq -5.032607 0.777434 0.667558 0.000000 0.000000 0.000000 - 15 Bq -5.611535 1.312299 2.295231 0.000000 0.000000 0.000000 - 16 Bq -5.935625 1.782394 -0.534594 0.000000 0.000000 0.000000 - 17 Bq 0.519638 4.946364 0.669723 0.000000 0.000000 0.000000 - 18 Bq 0.546113 5.566955 2.368171 0.000000 0.000000 0.000000 - 19 Bq -0.114344 6.299099 -0.349458 0.000000 0.000000 0.000000 - 20 Bq -3.728353 -4.290720 -6.883793 -0.004215 -0.004923 -0.007977 - 21 Bq -4.260624 -6.040734 -7.358350 0.001523 0.002183 0.002693 - 22 Bq -5.235676 -3.307074 -6.308044 0.003064 0.001972 0.003791 - 23 Bq 8.054134 -4.119381 -1.457796 0.008711 -0.004518 -0.001754 - 24 Bq 7.464522 -5.888802 -1.762059 -0.003425 0.002728 0.000884 - 25 Bq 9.886191 -4.135634 -0.994798 -0.003322 0.001409 0.000390 - 26 Bq -6.057737 5.051569 4.710883 -0.006882 0.005675 0.005167 - 27 Bq -5.259782 6.764319 4.739524 0.002464 -0.003143 -0.002144 - 28 Bq -7.825650 5.168092 5.368130 0.002711 -0.001771 -0.001803 - 29 Bq 3.783905 4.202439 4.970856 0.007961 0.008707 0.010098 - 30 Bq 3.849842 6.040794 4.538225 -0.002804 -0.004353 -0.003181 - 31 Bq 5.124581 3.804902 6.241925 -0.003202 -0.002338 -0.003793 + 1 K 1.154517 0.414067 0.455073 -0.004482 -0.000713 -0.001660 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5769214371815299 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -9449,56 +9806,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00383151 0.03072352 0.08779305 - 2 Bq 0.0000 -0.24211480 -2.61678359 -0.48334398 - 3 Bq 0.0000 -0.67273758 -3.24795906 0.09287693 - 4 Bq 0.0000 -0.46302616 -2.96981375 -1.34498027 - 5 Bq 0.0000 2.59350332 -0.13860107 -0.05960585 - 6 Bq 0.0000 3.28352452 -0.23241914 0.59683758 - 7 Bq 0.0000 3.09464888 -0.22981696 -0.86977978 - 8 Bq 0.0000 -0.12774824 0.45913137 -2.58374643 - 9 Bq 0.0000 0.35751683 1.11534007 -3.08350334 - 10 Bq 0.0000 -0.90388072 0.34541948 -3.13195896 - 11 Bq 0.0000 0.13131973 -0.64544488 2.69331758 - 12 Bq 0.0000 0.77957139 -1.27166626 3.01497807 - 13 Bq 0.0000 0.09316628 -0.02540886 3.42129330 - 14 Bq 0.0000 -2.66585514 0.40885172 0.35261636 - 15 Bq 0.0000 -2.99386521 0.72093800 1.19574182 - 16 Bq 0.0000 -3.16003538 0.96183401 -0.25223569 - 17 Bq 0.0000 0.27332952 2.61762350 0.35046319 - 18 Bq 0.0000 0.27198235 2.98550454 1.23392839 - 19 Bq 0.0000 -0.06510697 3.36145554 -0.14755651 - 20 Bq -0.8476 -1.97342818 -2.27116500 -3.64188063 - 21 Bq 0.4238 -2.25951693 -3.19590962 -3.89288148 - 22 Bq 0.4238 -2.76863217 -1.74667924 -3.33763389 - 23 Bq -0.8476 4.26340244 -2.18444345 -0.77215708 - 24 Bq 0.4238 3.95003844 -3.12014131 -0.93424708 - 25 Bq 0.4238 5.23290384 -2.19471947 -0.52728557 - 26 Bq -0.8476 -3.20234718 2.67366372 2.49093362 - 27 Bq 0.4238 -2.81649933 3.59603154 2.50989736 - 28 Bq 0.4238 -4.13737225 2.69554564 2.84484026 - 29 Bq -0.8476 2.00223080 2.22148765 2.62964796 - 30 Bq 0.4238 2.03875299 3.19414859 2.40030694 - 31 Bq 0.4238 2.71103989 2.01030071 3.30269344 + 1 K 19.0000 0.61419650 0.20390410 0.24328184 Atomic Mass ----------- @@ -9506,77 +9833,171 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7820134428 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1375695497 1.1031216137 3.1521913356 + 22.0525986115 7.3211347338 8.7349843818 + + + + Forming initial guess at 20.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5772013466208492 + + Starting SCF solution at 20.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5772013466208492 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5772013466208492 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5772013466208492 + + + Final RHF results + ------------------ + + Total SCF energy = -593.039737800152 + One-electron energy = -811.938970819290 + Two-electron energy = 219.476434365759 + Nuclear repulsion energy = -0.577201346621 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5772013466208492 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.61419650 0.20390410 0.24328184 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 22.0525986115 7.3211347338 8.7349843818 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.160663 0.385323 0.459736 -0.004463 -0.000733 -0.001606 + + Bq nuclear interaction energy = -0.5772013466208492 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.61671378 0.18868006 0.24586977 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 22.1429812325 6.7745187373 8.8279034376 Forming initial guess at 20.3s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5773521669148658 Starting SCF solution at 20.3s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5773521669148658 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5773521669148658 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5773521669148658 Final RHF results ------------------ - Total SCF energy = -593.050505090065 - One-electron energy = -811.745228585236 - Two-electron energy = 219.476736938011 - Nuclear repulsion energy = -0.782013442839 + Total SCF energy = -593.039745340825 + One-electron energy = -811.938837201579 + Two-electron energy = 219.476444027668 + Nuclear repulsion energy = -0.577352166915 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5773521669148658 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00383151 0.03072352 0.08779305 - 2 Bq 0.0000 -0.24211480 -2.61678359 -0.48334398 - 3 Bq 0.0000 -0.67273758 -3.24795906 0.09287693 - 4 Bq 0.0000 -0.46302616 -2.96981375 -1.34498027 - 5 Bq 0.0000 2.59350332 -0.13860107 -0.05960585 - 6 Bq 0.0000 3.28352452 -0.23241914 0.59683758 - 7 Bq 0.0000 3.09464888 -0.22981696 -0.86977978 - 8 Bq 0.0000 -0.12774824 0.45913137 -2.58374643 - 9 Bq 0.0000 0.35751683 1.11534007 -3.08350334 - 10 Bq 0.0000 -0.90388072 0.34541948 -3.13195896 - 11 Bq 0.0000 0.13131973 -0.64544488 2.69331758 - 12 Bq 0.0000 0.77957139 -1.27166626 3.01497807 - 13 Bq 0.0000 0.09316628 -0.02540886 3.42129330 - 14 Bq 0.0000 -2.66585514 0.40885172 0.35261636 - 15 Bq 0.0000 -2.99386521 0.72093800 1.19574182 - 16 Bq 0.0000 -3.16003538 0.96183401 -0.25223569 - 17 Bq 0.0000 0.27332952 2.61762350 0.35046319 - 18 Bq 0.0000 0.27198235 2.98550454 1.23392839 - 19 Bq 0.0000 -0.06510697 3.36145554 -0.14755651 - 20 Bq -0.8476 -1.97342818 -2.27116500 -3.64188063 - 21 Bq 0.4238 -2.25951693 -3.19590962 -3.89288148 - 22 Bq 0.4238 -2.76863217 -1.74667924 -3.33763389 - 23 Bq -0.8476 4.26340244 -2.18444345 -0.77215708 - 24 Bq 0.4238 3.95003844 -3.12014131 -0.93424708 - 25 Bq 0.4238 5.23290384 -2.19471947 -0.52728557 - 26 Bq -0.8476 -3.20234718 2.67366372 2.49093362 - 27 Bq 0.4238 -2.81649933 3.59603154 2.50989736 - 28 Bq 0.4238 -4.13737225 2.69554564 2.84484026 - 29 Bq -0.8476 2.00223080 2.22148765 2.62964796 - 30 Bq 0.4238 2.03875299 3.19414859 2.40030694 - 31 Bq 0.4238 2.71103989 2.01030071 3.30269344 + 1 K 19.0000 0.61671378 0.18868006 0.24586977 Atomic Mass ----------- @@ -9584,13 +10005,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7820134428 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1375695497 1.1031216137 3.1521913356 + 22.1429812325 6.7745187373 8.8279034376 @@ -9598,44 +10019,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.007241 0.058059 0.165905 -0.002593 -0.001692 -0.002403 - 2 Bq -0.457531 -4.945004 -0.913388 0.000000 0.000000 0.000000 - 3 Bq -1.271290 -6.137753 0.175512 0.000000 0.000000 0.000000 - 4 Bq -0.874993 -5.612134 -2.541644 0.000000 0.000000 0.000000 - 5 Bq 4.901011 -0.261918 -0.112639 0.000000 0.000000 0.000000 - 6 Bq 6.204962 -0.439208 1.127859 0.000000 0.000000 0.000000 - 7 Bq 5.848038 -0.434291 -1.643645 0.000000 0.000000 0.000000 - 8 Bq -0.241409 0.867632 -4.882573 0.000000 0.000000 0.000000 - 9 Bq 0.675609 2.107687 -5.826976 0.000000 0.000000 0.000000 - 10 Bq -1.708087 0.652748 -5.918544 0.000000 0.000000 0.000000 - 11 Bq 0.248158 -1.219714 5.089632 0.000000 0.000000 0.000000 - 12 Bq 1.473176 -2.403101 5.697482 0.000000 0.000000 0.000000 - 13 Bq 0.176059 -0.048016 6.465307 0.000000 0.000000 0.000000 - 14 Bq -5.037736 0.772618 0.666348 0.000000 0.000000 0.000000 - 15 Bq -5.657585 1.362375 2.259624 0.000000 0.000000 0.000000 - 16 Bq -5.971601 1.817603 -0.476656 0.000000 0.000000 0.000000 - 17 Bq 0.516518 4.946591 0.662279 0.000000 0.000000 0.000000 - 18 Bq 0.513972 5.641786 2.331787 0.000000 0.000000 0.000000 - 19 Bq -0.123034 6.352230 -0.278841 0.000000 0.000000 0.000000 - 20 Bq -3.729239 -4.291880 -6.882156 -0.004213 -0.004921 -0.007973 - 21 Bq -4.269868 -6.039393 -7.356479 0.001525 0.002181 0.002690 - 22 Bq -5.231956 -3.300745 -6.307214 0.003065 0.001970 0.003796 - 23 Bq 8.056662 -4.128000 -1.459165 0.008693 -0.004516 -0.001755 - 24 Bq 7.464490 -5.896212 -1.765471 -0.003419 0.002726 0.000885 - 25 Bq 9.888754 -4.147418 -0.996425 -0.003316 0.001410 0.000390 - 26 Bq -6.051559 5.052492 4.707182 -0.006892 0.005690 0.005172 - 27 Bq -5.322412 6.795514 4.743018 0.002451 -0.003104 -0.002108 - 28 Bq -7.818500 5.093843 5.375969 0.002738 -0.001764 -0.001825 - 29 Bq 3.783668 4.198003 4.969314 0.007979 0.008716 0.010111 - 30 Bq 3.852685 6.036066 4.535922 -0.002812 -0.004357 -0.003183 - 31 Bq 5.123123 3.798917 6.241186 -0.003208 -0.002339 -0.003798 + 1 K 1.165420 0.356554 0.464626 -0.004446 -0.000753 -0.001551 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5773521669148658 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -9646,56 +10034,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00413631 0.03085775 0.08972644 - 2 Bq 0.0000 -0.24858943 -2.63188091 -0.48727427 - 3 Bq 0.0000 -0.63606719 -3.19061389 0.18617023 - 4 Bq 0.0000 -0.40520612 -2.88442413 -1.39696770 - 5 Bq 0.0000 2.61098398 -0.13558086 -0.05990121 - 6 Bq 0.0000 3.20619092 -0.21900738 0.68482540 - 7 Bq 0.0000 2.99580904 -0.21581573 -0.93243850 - 8 Bq 0.0000 -0.13169253 0.46697610 -2.59750528 - 9 Bq 0.0000 0.44428670 1.11475479 -3.00306624 - 10 Bq 0.0000 -0.94701333 0.26537148 -3.05626143 - 11 Bq 0.0000 0.13714535 -0.64730903 2.70958465 - 12 Bq 0.0000 0.77012755 -1.33385425 2.91896057 - 13 Bq 0.0000 0.01471546 0.03788631 3.36637022 - 14 Bq 0.0000 -2.68036684 0.41762008 0.35510623 - 15 Bq 0.0000 -2.92118141 0.64096212 1.25398091 - 16 Bq 0.0000 -3.10552121 0.90801540 -0.34817551 - 17 Bq 0.0000 0.26602817 2.63573668 0.35198916 - 18 Bq 0.0000 0.32375702 2.85956874 1.28065260 - 19 Bq 0.0000 -0.05665617 3.28710410 -0.27046109 - 20 Bq -0.8476 -1.97402690 -2.27197739 -3.64086532 - 21 Bq 0.4238 -2.26546629 -3.19503647 -3.89191321 - 22 Bq 0.4238 -2.76626096 -1.74275321 -3.33707763 - 23 Bq -0.8476 4.26481679 -2.18967371 -0.77295749 - 24 Bq 0.4238 3.95000508 -3.12465844 -0.93635014 - 25 Bq 0.4238 5.23436020 -2.20177056 -0.52833688 - 26 Bq -0.8476 -3.19869583 2.67431132 2.48871664 - 27 Bq 0.4238 -2.85666402 3.61376910 2.50953305 - 28 Bq 0.4238 -4.13068529 2.65021076 2.85039993 - 29 Bq -0.8476 2.00200629 2.21869293 2.62864504 - 30 Bq 0.4238 2.04040063 3.19119665 2.39894437 - 31 Bq 0.4238 2.71003294 2.00650763 3.30219953 + 1 K 19.0000 0.61846769 0.17345242 0.24858315 Atomic Mass ----------- @@ -9703,77 +10061,171 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7853071755 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1485133820 1.1079412007 3.2216093779 + 22.2059547573 6.2277735020 8.9253266343 + + + + Forming initial guess at 20.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5773708158983930 + + Starting SCF solution at 20.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5773708158983930 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5773708158983930 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5773708158983930 + + + Final RHF results + ------------------ + + Total SCF energy = -593.039745929861 + One-electron energy = -811.938828732519 + Two-electron energy = 219.476453618557 + Nuclear repulsion energy = -0.577370815898 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5773708158983930 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.61846769 0.17345242 0.24858315 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 22.2059547573 6.2277735020 8.9253266343 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.168734 0.327778 0.469754 -0.004429 -0.000772 -0.001497 + + Bq nuclear interaction energy = -0.5773708158983930 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.61943388 0.15822896 0.25142614 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 22.2406458013 5.6811783027 9.0274035347 Forming initial guess at 20.7s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5772545617545617 Starting SCF solution at 20.7s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5772545617545617 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5772545617545617 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5772545617545617 Final RHF results ------------------ - Total SCF energy = -593.050678767330 - One-electron energy = -811.742100578121 - Two-electron energy = 219.476728986256 - Nuclear repulsion energy = -0.785307175465 + Total SCF energy = -593.039739423881 + One-electron energy = -811.938947989341 + Two-electron energy = 219.476463127215 + Nuclear repulsion energy = -0.577254561755 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5772545617545617 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00413631 0.03085775 0.08972644 - 2 Bq 0.0000 -0.24858943 -2.63188091 -0.48727427 - 3 Bq 0.0000 -0.63606719 -3.19061389 0.18617023 - 4 Bq 0.0000 -0.40520612 -2.88442413 -1.39696770 - 5 Bq 0.0000 2.61098398 -0.13558086 -0.05990121 - 6 Bq 0.0000 3.20619092 -0.21900738 0.68482540 - 7 Bq 0.0000 2.99580904 -0.21581573 -0.93243850 - 8 Bq 0.0000 -0.13169253 0.46697610 -2.59750528 - 9 Bq 0.0000 0.44428670 1.11475479 -3.00306624 - 10 Bq 0.0000 -0.94701333 0.26537148 -3.05626143 - 11 Bq 0.0000 0.13714535 -0.64730903 2.70958465 - 12 Bq 0.0000 0.77012755 -1.33385425 2.91896057 - 13 Bq 0.0000 0.01471546 0.03788631 3.36637022 - 14 Bq 0.0000 -2.68036684 0.41762008 0.35510623 - 15 Bq 0.0000 -2.92118141 0.64096212 1.25398091 - 16 Bq 0.0000 -3.10552121 0.90801540 -0.34817551 - 17 Bq 0.0000 0.26602817 2.63573668 0.35198916 - 18 Bq 0.0000 0.32375702 2.85956874 1.28065260 - 19 Bq 0.0000 -0.05665617 3.28710410 -0.27046109 - 20 Bq -0.8476 -1.97402690 -2.27197739 -3.64086532 - 21 Bq 0.4238 -2.26546629 -3.19503647 -3.89191321 - 22 Bq 0.4238 -2.76626096 -1.74275321 -3.33707763 - 23 Bq -0.8476 4.26481679 -2.18967371 -0.77295749 - 24 Bq 0.4238 3.95000508 -3.12465844 -0.93635014 - 25 Bq 0.4238 5.23436020 -2.20177056 -0.52833688 - 26 Bq -0.8476 -3.19869583 2.67431132 2.48871664 - 27 Bq 0.4238 -2.85666402 3.61376910 2.50953305 - 28 Bq 0.4238 -4.13068529 2.65021076 2.85039993 - 29 Bq -0.8476 2.00200629 2.21869293 2.62864504 - 30 Bq 0.4238 2.04040063 3.19119665 2.39894437 - 31 Bq 0.4238 2.71003294 2.00650763 3.30219953 + 1 K 19.0000 0.61943388 0.15822896 0.25142614 Atomic Mass ----------- @@ -9781,13 +10233,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7853071755 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1485133820 1.1079412007 3.2216093779 + 22.2406458013 5.6811783027 9.0274035347 @@ -9795,44 +10247,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.007816 0.058313 0.169558 -0.002608 -0.001763 -0.002440 - 2 Bq -0.469766 -4.973534 -0.920815 0.000000 0.000000 0.000000 - 3 Bq -1.201993 -6.029386 0.351811 0.000000 0.000000 0.000000 - 4 Bq -0.765729 -5.450771 -2.639886 0.000000 0.000000 0.000000 - 5 Bq 4.934044 -0.256211 -0.113197 0.000000 0.000000 0.000000 - 6 Bq 6.058822 -0.413864 1.294132 0.000000 0.000000 0.000000 - 7 Bq 5.661258 -0.407833 -1.762053 0.000000 0.000000 0.000000 - 8 Bq -0.248863 0.882457 -4.908573 0.000000 0.000000 0.000000 - 9 Bq 0.839580 2.106581 -5.674972 0.000000 0.000000 0.000000 - 10 Bq -1.789596 0.501479 -5.775497 0.000000 0.000000 0.000000 - 11 Bq 0.259167 -1.223237 5.120373 0.000000 0.000000 0.000000 - 12 Bq 1.455330 -2.520619 5.516036 0.000000 0.000000 0.000000 - 13 Bq 0.027808 0.071595 6.361517 0.000000 0.000000 0.000000 - 14 Bq -5.065159 0.789188 0.671053 0.000000 0.000000 0.000000 - 15 Bq -5.520232 1.211243 2.369680 0.000000 0.000000 0.000000 - 16 Bq -5.868584 1.715900 -0.657956 0.000000 0.000000 0.000000 - 17 Bq 0.502720 4.980820 0.665163 0.000000 0.000000 0.000000 - 18 Bq 0.611812 5.403801 2.420083 0.000000 0.000000 0.000000 - 19 Bq -0.107065 6.211726 -0.511097 0.000000 0.000000 0.000000 - 20 Bq -3.730370 -4.293415 -6.880238 -0.004210 -0.004919 -0.007969 - 21 Bq -4.281111 -6.037743 -7.354650 0.001527 0.002177 0.002687 - 22 Bq -5.227475 -3.293326 -6.306162 0.003066 0.001968 0.003803 - 23 Bq 8.059335 -4.137883 -1.460678 0.008673 -0.004515 -0.001756 - 24 Bq 7.464427 -5.904748 -1.769445 -0.003411 0.002724 0.000886 - 25 Bq 9.891507 -4.160743 -0.998412 -0.003309 0.001411 0.000391 - 26 Bq -6.044659 5.053716 4.702993 -0.006903 0.005707 0.005177 - 27 Bq -5.398312 6.829033 4.742330 0.002438 -0.003060 -0.002066 - 28 Bq -7.805863 5.008172 5.386475 0.002770 -0.001757 -0.001851 - 29 Bq 3.783243 4.192722 4.967419 0.008002 0.008728 0.010127 - 30 Bq 3.855798 6.030487 4.533348 -0.002820 -0.004361 -0.003185 - 31 Bq 5.121220 3.791750 6.240252 -0.003215 -0.002340 -0.003805 + 1 K 1.170560 0.299009 0.475127 -0.004414 -0.000790 -0.001442 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5772545617545617 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -9843,56 +10262,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00393921 0.03077095 0.08847621 - 2 Bq 0.0000 -0.24432152 -2.62199571 -0.48469735 - 3 Bq 0.0000 -0.66063114 -3.22894356 0.12698043 - 4 Bq 0.0000 -0.44303161 -2.94033832 -1.36505028 - 5 Bq 0.0000 2.59952635 -0.13750995 -0.05968683 - 6 Bq 0.0000 3.25759036 -0.22786932 0.62925147 - 7 Bq 0.0000 3.06077250 -0.22506049 -0.89361482 - 8 Bq 0.0000 -0.12910389 0.46183331 -2.58847242 - 9 Bq 0.0000 0.38917109 1.11647798 -3.05610528 - 10 Bq 0.0000 -0.92072000 0.31690059 -3.10634059 - 11 Bq 0.0000 0.13330260 -0.64610251 2.69893582 - 12 Bq 0.0000 0.77750904 -1.29487146 2.98168307 - 13 Bq 0.0000 0.06537121 -0.00182924 3.40331233 - 14 Bq 0.0000 -2.67086872 0.41183001 0.35346188 - 15 Bq 0.0000 -2.96891008 0.69337092 1.21819025 - 16 Bq 0.0000 -3.14185639 0.94402971 -0.28746174 - 17 Bq 0.0000 0.27081177 2.62381502 0.35091890 - 18 Bq 0.0000 0.29027253 2.94215931 1.25320900 - 19 Bq 0.0000 -0.06310324 3.33734273 -0.19242996 - 20 Bq -0.8476 -1.97363948 -2.27145196 -3.64152189 - 21 Bq 0.4238 -2.26162025 -3.19560440 -3.89254022 - 22 Bq 0.4238 -2.76779724 -1.74529018 -3.33743626 - 23 Bq -0.8476 4.26390218 -2.18629151 -0.77243990 - 24 Bq 0.4238 3.95002646 -3.12173796 -0.93499029 - 25 Bq 0.4238 5.23341892 -2.19721094 -0.52765692 - 26 Bq -0.8476 -3.20105032 2.67388068 2.49014566 - 27 Bq 0.4238 -2.83056918 3.60251390 2.50976095 - 28 Bq 0.4238 -4.13523757 2.67950016 2.84688545 - 29 Bq -0.8476 2.00215146 2.22050012 2.62929358 - 30 Bq 0.4238 2.03933511 3.19310599 2.39982530 - 31 Bq 0.4238 2.71068427 2.00896027 3.30251912 + 1 K 19.0000 0.61959245 0.14301557 0.25440179 Atomic Mass ----------- @@ -9900,77 +10289,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7832248692 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1414365158 1.1048245985 3.1767199662 + 22.2463393010 5.1349443880 9.1342438629 - Forming initial guess at 21.0s + Forming initial guess at 20.9s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5770013508493197 - Starting SCF solution at 21.0s + Starting SCF solution at 20.9s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5770013508493197 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5770013508493197 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5770013508493197 Final RHF results ------------------ - Total SCF energy = -593.050568963045 - One-electron energy = -811.744081402119 - Two-electron energy = 219.476737308233 - Nuclear repulsion energy = -0.783224869160 + Total SCF energy = -593.039725715126 + One-electron energy = -811.939196909030 + Two-electron energy = 219.476472544754 + Nuclear repulsion energy = -0.577001350849 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5770013508493197 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00393921 0.03077095 0.08847621 - 2 Bq 0.0000 -0.24432152 -2.62199571 -0.48469735 - 3 Bq 0.0000 -0.66063114 -3.22894356 0.12698043 - 4 Bq 0.0000 -0.44303161 -2.94033832 -1.36505028 - 5 Bq 0.0000 2.59952635 -0.13750995 -0.05968683 - 6 Bq 0.0000 3.25759036 -0.22786932 0.62925147 - 7 Bq 0.0000 3.06077250 -0.22506049 -0.89361482 - 8 Bq 0.0000 -0.12910389 0.46183331 -2.58847242 - 9 Bq 0.0000 0.38917109 1.11647798 -3.05610528 - 10 Bq 0.0000 -0.92072000 0.31690059 -3.10634059 - 11 Bq 0.0000 0.13330260 -0.64610251 2.69893582 - 12 Bq 0.0000 0.77750904 -1.29487146 2.98168307 - 13 Bq 0.0000 0.06537121 -0.00182924 3.40331233 - 14 Bq 0.0000 -2.67086872 0.41183001 0.35346188 - 15 Bq 0.0000 -2.96891008 0.69337092 1.21819025 - 16 Bq 0.0000 -3.14185639 0.94402971 -0.28746174 - 17 Bq 0.0000 0.27081177 2.62381502 0.35091890 - 18 Bq 0.0000 0.29027253 2.94215931 1.25320900 - 19 Bq 0.0000 -0.06310324 3.33734273 -0.19242996 - 20 Bq -0.8476 -1.97363948 -2.27145196 -3.64152189 - 21 Bq 0.4238 -2.26162025 -3.19560440 -3.89254022 - 22 Bq 0.4238 -2.76779724 -1.74529018 -3.33743626 - 23 Bq -0.8476 4.26390218 -2.18629151 -0.77243990 - 24 Bq 0.4238 3.95002646 -3.12173796 -0.93499029 - 25 Bq 0.4238 5.23341892 -2.19721094 -0.52765692 - 26 Bq -0.8476 -3.20105032 2.67388068 2.49014566 - 27 Bq 0.4238 -2.83056918 3.60251390 2.50976095 - 28 Bq 0.4238 -4.13523757 2.67950016 2.84688545 - 29 Bq -0.8476 2.00215146 2.22050012 2.62929358 - 30 Bq 0.4238 2.03933511 3.19310599 2.39982530 - 31 Bq 0.4238 2.71068427 2.00896027 3.30251912 + 1 K 19.0000 0.61959245 0.14301557 0.25440179 Atomic Mass ----------- @@ -9978,13 +10347,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7832248692 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1414365158 1.1048245985 3.1767199662 + 22.2463393010 5.1349443880 9.1342438629 @@ -9992,44 +10361,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.007444 0.058149 0.167196 -0.002598 -0.001717 -0.002416 - 2 Bq -0.461701 -4.954853 -0.915945 0.000000 0.000000 0.000000 - 3 Bq -1.248412 -6.101819 0.239958 0.000000 0.000000 0.000000 - 4 Bq -0.837208 -5.556434 -2.579571 0.000000 0.000000 0.000000 - 5 Bq 4.912392 -0.259856 -0.112792 0.000000 0.000000 0.000000 - 6 Bq 6.155953 -0.430611 1.189113 0.000000 0.000000 0.000000 - 7 Bq 5.784021 -0.425303 -1.688687 0.000000 0.000000 0.000000 - 8 Bq -0.243971 0.872738 -4.891504 0.000000 0.000000 0.000000 - 9 Bq 0.735427 2.109837 -5.775202 0.000000 0.000000 0.000000 - 10 Bq -1.739909 0.598855 -5.870133 0.000000 0.000000 0.000000 - 11 Bq 0.251905 -1.220957 5.100249 0.000000 0.000000 0.000000 - 12 Bq 1.469279 -2.446952 5.634564 0.000000 0.000000 0.000000 - 13 Bq 0.123534 -0.003457 6.431328 0.000000 0.000000 0.000000 - 14 Bq -5.047210 0.778246 0.667946 0.000000 0.000000 0.000000 - 15 Bq -5.610427 1.310281 2.302046 0.000000 0.000000 0.000000 - 16 Bq -5.937248 1.783957 -0.543224 0.000000 0.000000 0.000000 - 17 Bq 0.511760 4.958291 0.663141 0.000000 0.000000 0.000000 - 18 Bq 0.548536 5.559875 2.368222 0.000000 0.000000 0.000000 - 19 Bq -0.119248 6.306663 -0.363640 0.000000 0.000000 0.000000 - 20 Bq -3.729638 -4.292422 -6.881479 -0.004212 -0.004920 -0.007972 - 21 Bq -4.273843 -6.038817 -7.355834 0.001526 0.002179 0.002689 - 22 Bq -5.230378 -3.298120 -6.306840 0.003065 0.001969 0.003799 - 23 Bq 8.057607 -4.131492 -1.459700 0.008686 -0.004516 -0.001755 - 24 Bq 7.464468 -5.899229 -1.766875 -0.003416 0.002725 0.000885 - 25 Bq 9.889728 -4.152127 -0.997127 -0.003313 0.001411 0.000391 - 26 Bq -6.049108 5.052902 4.705693 -0.006896 0.005696 0.005174 - 27 Bq -5.349000 6.807764 4.742760 0.002446 -0.003088 -0.002093 - 28 Bq -7.814466 5.063521 5.379833 0.002749 -0.001761 -0.001834 - 29 Bq 3.783518 4.196137 4.968644 0.007987 0.008720 0.010116 - 30 Bq 3.853785 6.034095 4.535012 -0.002815 -0.004358 -0.003184 - 31 Bq 5.122451 3.796384 6.240856 -0.003210 -0.002339 -0.003801 + 1 K 1.170860 0.270260 0.480750 -0.004401 -0.000808 -0.001386 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5770013508493197 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -10040,56 +10376,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00407272 0.03088548 0.08963803 - 2 Bq 0.0000 -0.24224177 -2.62197178 -0.48442883 - 3 Bq 0.0000 -0.67551522 -3.25205665 0.09099817 - 4 Bq 0.0000 -0.46601178 -2.97419276 -1.34565839 - 5 Bq 0.0000 2.59873849 -0.13391597 -0.05840769 - 6 Bq 0.0000 3.28940915 -0.23345314 0.59650875 - 7 Bq 0.0000 3.09900264 -0.23058397 -0.86849416 - 8 Bq 0.0000 -0.12876315 0.46148537 -2.58685357 - 9 Bq 0.0000 0.35593788 1.11725446 -3.08773370 - 10 Bq 0.0000 -0.90429821 0.34789847 -3.13593680 - 11 Bq 0.0000 0.13123253 -0.64714362 2.69904712 - 12 Bq 0.0000 0.78209139 -1.27103739 3.01996511 - 13 Bq 0.0000 0.09634692 -0.02582216 3.42609020 - 14 Bq 0.0000 -2.67156525 0.40873138 0.35264005 - 15 Bq 0.0000 -2.99680328 0.72422228 1.19557231 - 16 Bq 0.0000 -3.16320467 0.96530339 -0.25098837 - 17 Bq 0.0000 0.27018848 2.62199811 0.34746231 - 18 Bq 0.0000 0.27042298 2.98888732 1.23134085 - 19 Bq 0.0000 -0.06750162 3.36838870 -0.14722496 - 20 Bq -0.8476 -1.97400777 -2.27195898 -3.64091970 - 21 Bq 0.4238 -2.26521226 -3.19508045 -3.89201256 - 22 Bq 0.4238 -2.76637449 -1.74295574 -3.33709173 - 23 Bq -0.8476 4.26475426 -2.18943843 -0.77293095 - 24 Bq 0.4238 3.95004412 -3.12447486 -0.93622562 - 25 Bq 0.4238 5.23429144 -2.20140694 -0.52827791 - 26 Bq -0.8476 -3.19892107 2.67427971 2.48884615 - 27 Bq 0.4238 -2.85457733 3.61290858 2.50894442 - 28 Bq 0.4238 -4.13098978 2.65275992 2.85048898 - 29 Bq -0.8476 2.00199896 2.21882554 2.62868198 - 30 Bq 0.4238 2.04027995 3.19134469 2.39902659 - 31 Bq 0.4238 2.71005893 2.00668866 3.30221709 + 1 K 19.0000 0.61892833 0.12781640 0.25751195 Atomic Mass ----------- @@ -10097,77 +10403,171 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7851312691 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1462302628 1.1089369260 3.2184349754 + 22.2224939580 4.5892215993 9.2459133250 + + + + Forming initial guess at 21.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5766094501146979 + + Starting SCF solution at 21.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5766094501146979 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5766094501146979 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5766094501146979 + + + Final RHF results + ------------------ + + Total SCF energy = -593.039704712574 + One-electron energy = -811.939577127281 + Two-electron energy = 219.476481864822 + Nuclear repulsion energy = -0.576609450115 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5766094501146979 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.61892833 0.12781640 0.25751195 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 22.2224939580 4.5892215993 9.2459133250 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.169605 0.241538 0.486627 -0.004388 -0.000826 -0.001331 + + Bq nuclear interaction energy = -0.5766094501146979 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.61743160 0.11263413 0.26075711 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 22.1687542337 4.0441052612 9.3624301554 Forming initial guess at 21.3s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5760779206286248 Starting SCF solution at 21.3s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5760779206286248 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5760779206286248 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5760779206286248 Final RHF results ------------------ - Total SCF energy = -593.050669491648 - One-electron energy = -811.742275530824 - Two-electron energy = 219.476737308233 - Nuclear repulsion energy = -0.785131269056 + Total SCF energy = -593.039676366873 + One-electron energy = -811.940089528741 + Two-electron energy = 219.476491082496 + Nuclear repulsion energy = -0.576077920629 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5760779206286248 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00407272 0.03088548 0.08963803 - 2 Bq 0.0000 -0.24224177 -2.62197178 -0.48442883 - 3 Bq 0.0000 -0.67551522 -3.25205665 0.09099817 - 4 Bq 0.0000 -0.46601178 -2.97419276 -1.34565839 - 5 Bq 0.0000 2.59873849 -0.13391597 -0.05840769 - 6 Bq 0.0000 3.28940915 -0.23345314 0.59650875 - 7 Bq 0.0000 3.09900264 -0.23058397 -0.86849416 - 8 Bq 0.0000 -0.12876315 0.46148537 -2.58685357 - 9 Bq 0.0000 0.35593788 1.11725446 -3.08773370 - 10 Bq 0.0000 -0.90429821 0.34789847 -3.13593680 - 11 Bq 0.0000 0.13123253 -0.64714362 2.69904712 - 12 Bq 0.0000 0.78209139 -1.27103739 3.01996511 - 13 Bq 0.0000 0.09634692 -0.02582216 3.42609020 - 14 Bq 0.0000 -2.67156525 0.40873138 0.35264005 - 15 Bq 0.0000 -2.99680328 0.72422228 1.19557231 - 16 Bq 0.0000 -3.16320467 0.96530339 -0.25098837 - 17 Bq 0.0000 0.27018848 2.62199811 0.34746231 - 18 Bq 0.0000 0.27042298 2.98888732 1.23134085 - 19 Bq 0.0000 -0.06750162 3.36838870 -0.14722496 - 20 Bq -0.8476 -1.97400777 -2.27195898 -3.64091970 - 21 Bq 0.4238 -2.26521226 -3.19508045 -3.89201256 - 22 Bq 0.4238 -2.76637449 -1.74295574 -3.33709173 - 23 Bq -0.8476 4.26475426 -2.18943843 -0.77293095 - 24 Bq 0.4238 3.95004412 -3.12447486 -0.93622562 - 25 Bq 0.4238 5.23429144 -2.20140694 -0.52827791 - 26 Bq -0.8476 -3.19892107 2.67427971 2.48884615 - 27 Bq 0.4238 -2.85457733 3.61290858 2.50894442 - 28 Bq 0.4238 -4.13098978 2.65275992 2.85048898 - 29 Bq -0.8476 2.00199896 2.21882554 2.62868198 - 30 Bq 0.4238 2.04027995 3.19134469 2.39902659 - 31 Bq 0.4238 2.71005893 2.00668866 3.30221709 + 1 K 19.0000 0.61743160 0.11263413 0.26075711 Atomic Mass ----------- @@ -10175,13 +10575,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7851312691 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1462302628 1.1089369260 3.2184349754 + 22.1687542337 4.0441052612 9.3624301554 @@ -10189,44 +10589,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.007696 0.058365 0.169391 -0.002607 -0.001759 -0.002438 - 2 Bq -0.457771 -4.954808 -0.915438 0.000000 0.000000 0.000000 - 3 Bq -1.276539 -6.145496 0.171962 0.000000 0.000000 0.000000 - 4 Bq -0.880635 -5.620409 -2.542926 0.000000 0.000000 0.000000 - 5 Bq 4.910904 -0.253064 -0.110375 0.000000 0.000000 0.000000 - 6 Bq 6.216082 -0.441162 1.127238 0.000000 0.000000 0.000000 - 7 Bq 5.856266 -0.435741 -1.641216 0.000000 0.000000 0.000000 - 8 Bq -0.243327 0.872081 -4.888444 0.000000 0.000000 0.000000 - 9 Bq 0.672625 2.111305 -5.834971 0.000000 0.000000 0.000000 - 10 Bq -1.708876 0.657433 -5.926061 0.000000 0.000000 0.000000 - 11 Bq 0.247994 -1.222924 5.100459 0.000000 0.000000 0.000000 - 12 Bq 1.477938 -2.401912 5.706907 0.000000 0.000000 0.000000 - 13 Bq 0.182069 -0.048797 6.474372 0.000000 0.000000 0.000000 - 14 Bq -5.048526 0.772390 0.666393 0.000000 0.000000 0.000000 - 15 Bq -5.663137 1.368582 2.259304 0.000000 0.000000 0.000000 - 16 Bq -5.977590 1.824159 -0.474299 0.000000 0.000000 0.000000 - 17 Bq 0.510582 4.954858 0.656609 0.000000 0.000000 0.000000 - 18 Bq 0.511025 5.648178 2.326897 0.000000 0.000000 0.000000 - 19 Bq -0.127560 6.365332 -0.278215 0.000000 0.000000 0.000000 - 20 Bq -3.730334 -4.293380 -6.880341 -0.004210 -0.004919 -0.007969 - 21 Bq -4.280630 -6.037827 -7.354837 0.001527 0.002177 0.002687 - 22 Bq -5.227690 -3.293709 -6.306189 0.003066 0.001968 0.003802 - 23 Bq 8.059217 -4.137439 -1.460628 0.008674 -0.004515 -0.001756 - 24 Bq 7.464501 -5.904401 -1.769210 -0.003411 0.002724 0.000886 - 25 Bq 9.891377 -4.160056 -0.998300 -0.003309 0.001411 0.000391 - 26 Bq -6.045084 5.053656 4.703237 -0.006902 0.005706 0.005177 - 27 Bq -5.394369 6.827407 4.741217 0.002439 -0.003063 -0.002068 - 28 Bq -7.806439 5.012989 5.386643 0.002768 -0.001757 -0.001850 - 29 Bq 3.783229 4.192972 4.967489 0.008001 0.008728 0.010126 - 30 Bq 3.855570 6.030767 4.533503 -0.002820 -0.004361 -0.003185 - 31 Bq 5.121269 3.792092 6.240285 -0.003214 -0.002340 -0.003805 + 1 K 1.166777 0.212848 0.492759 -0.004377 -0.000843 -0.001277 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5760779206286248 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -10237,56 +10604,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00424303 0.03100453 0.09104489 - 2 Bq 0.0000 -0.24702472 -2.63286227 -0.48728182 - 3 Bq 0.0000 -0.64852104 -3.21033504 0.16169819 - 4 Bq 0.0000 -0.42286660 -2.91105474 -1.38591276 - 5 Bq 0.0000 2.61144034 -0.13191408 -0.05867642 - 6 Bq 0.0000 3.23260537 -0.22295248 0.66362203 - 7 Bq 0.0000 3.02573951 -0.21962217 -0.91687948 - 8 Bq 0.0000 -0.13164027 0.46719478 -2.59683603 - 9 Bq 0.0000 0.42164613 1.11797279 -3.02835802 - 10 Bq 0.0000 -0.93790577 0.28786426 -3.08018425 - 11 Bq 0.0000 0.13554981 -0.64844053 2.71081156 - 12 Bq 0.0000 0.77578761 -1.31873581 2.94882199 - 13 Bq 0.0000 0.03734926 0.02229747 3.38632336 - 14 Bq 0.0000 -2.68199115 0.41520082 0.35445473 - 15 Bq 0.0000 -2.94338651 0.66462130 1.24063248 - 16 Bq 0.0000 -3.12369039 0.92572044 -0.32386710 - 17 Bq 0.0000 0.26491969 2.63518966 0.34867264 - 18 Bq 0.0000 0.30906376 2.89541645 1.26855452 - 19 Bq 0.0000 -0.06220032 3.31462449 -0.24057248 - 20 Bq -0.8476 -1.97446823 -2.27260723 -3.64021227 - 21 Bq 0.4238 -2.26956402 -3.19444604 -3.89147385 - 22 Bq 0.4238 -2.76465634 -1.74020327 -3.33665096 - 23 Bq -0.8476 4.26566515 -2.19306876 -0.77347706 - 24 Bq 0.4238 3.95003526 -3.12763656 -0.93767619 - 25 Bq 0.4238 5.23523707 -2.20621092 -0.52902233 - 26 Bq -0.8476 -3.19650593 2.67479428 2.48733693 - 27 Bq 0.4238 -2.88340864 3.62431542 2.50683624 - 28 Bq 0.4238 -4.12488341 2.62173290 2.85516881 - 29 Bq -0.8476 2.00177952 2.21682763 2.62793781 - 30 Bq 0.4238 2.04133630 3.18925440 2.39810774 - 31 Bq 0.4238 2.70927272 2.00397275 3.30184179 + 1 K 19.0000 0.61509776 0.09747008 0.26413639 Atomic Mass ----------- @@ -10294,77 +10631,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7871694789 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1523449951 1.1132112105 3.2689480169 + 22.0849581404 3.4996432483 9.4837626007 - Forming initial guess at 21.6s + Forming initial guess at 21.5s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5754063609417339 - Starting SCF solution at 21.6s + Starting SCF solution at 21.5s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5754063609417339 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5754063609417339 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5754063609417339 Final RHF results ------------------ - Total SCF energy = -593.050776997467 - One-electron energy = -811.740330193473 - Two-electron energy = 219.476722674896 - Nuclear repulsion energy = -0.787169478890 + Total SCF energy = -593.039640656971 + One-electron energy = -811.940734490461 + Two-electron energy = 219.476500194431 + Nuclear repulsion energy = -0.575406360942 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5754063609417339 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00424303 0.03100453 0.09104489 - 2 Bq 0.0000 -0.24702472 -2.63286227 -0.48728182 - 3 Bq 0.0000 -0.64852104 -3.21033504 0.16169819 - 4 Bq 0.0000 -0.42286660 -2.91105474 -1.38591276 - 5 Bq 0.0000 2.61144034 -0.13191408 -0.05867642 - 6 Bq 0.0000 3.23260537 -0.22295248 0.66362203 - 7 Bq 0.0000 3.02573951 -0.21962217 -0.91687948 - 8 Bq 0.0000 -0.13164027 0.46719478 -2.59683603 - 9 Bq 0.0000 0.42164613 1.11797279 -3.02835802 - 10 Bq 0.0000 -0.93790577 0.28786426 -3.08018425 - 11 Bq 0.0000 0.13554981 -0.64844053 2.71081156 - 12 Bq 0.0000 0.77578761 -1.31873581 2.94882199 - 13 Bq 0.0000 0.03734926 0.02229747 3.38632336 - 14 Bq 0.0000 -2.68199115 0.41520082 0.35445473 - 15 Bq 0.0000 -2.94338651 0.66462130 1.24063248 - 16 Bq 0.0000 -3.12369039 0.92572044 -0.32386710 - 17 Bq 0.0000 0.26491969 2.63518966 0.34867264 - 18 Bq 0.0000 0.30906376 2.89541645 1.26855452 - 19 Bq 0.0000 -0.06220032 3.31462449 -0.24057248 - 20 Bq -0.8476 -1.97446823 -2.27260723 -3.64021227 - 21 Bq 0.4238 -2.26956402 -3.19444604 -3.89147385 - 22 Bq 0.4238 -2.76465634 -1.74020327 -3.33665096 - 23 Bq -0.8476 4.26566515 -2.19306876 -0.77347706 - 24 Bq 0.4238 3.95003526 -3.12763656 -0.93767619 - 25 Bq 0.4238 5.23523707 -2.20621092 -0.52902233 - 26 Bq -0.8476 -3.19650593 2.67479428 2.48733693 - 27 Bq 0.4238 -2.88340864 3.62431542 2.50683624 - 28 Bq 0.4238 -4.12488341 2.62173290 2.85516881 - 29 Bq -0.8476 2.00177952 2.21682763 2.62793781 - 30 Bq 0.4238 2.04133630 3.18925440 2.39810774 - 31 Bq 0.4238 2.70927272 2.00397275 3.30184179 + 1 K 19.0000 0.61509776 0.09747008 0.26413639 Atomic Mass ----------- @@ -10372,13 +10689,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7871694789 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1523449951 1.1132112105 3.2689480169 + 22.0849581404 3.4996432483 9.4837626007 @@ -10386,44 +10703,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.008018 0.058590 0.172050 -0.002620 -0.001807 -0.002463 - 2 Bq -0.466809 -4.975388 -0.920829 0.000000 0.000000 0.000000 - 3 Bq -1.225527 -6.066654 0.305565 0.000000 0.000000 0.000000 - 4 Bq -0.799102 -5.501096 -2.618995 0.000000 0.000000 0.000000 - 5 Bq 4.934907 -0.249281 -0.110882 0.000000 0.000000 0.000000 - 6 Bq 6.108738 -0.421319 1.254064 0.000000 0.000000 0.000000 - 7 Bq 5.717819 -0.415026 -1.732651 0.000000 0.000000 0.000000 - 8 Bq -0.248764 0.882870 -4.907309 0.000000 0.000000 0.000000 - 9 Bq 0.796796 2.112662 -5.722767 0.000000 0.000000 0.000000 - 10 Bq -1.772385 0.543985 -5.820704 0.000000 0.000000 0.000000 - 11 Bq 0.256152 -1.225375 5.122691 0.000000 0.000000 0.000000 - 12 Bq 1.466026 -2.492049 5.572466 0.000000 0.000000 0.000000 - 13 Bq 0.070580 0.042136 6.399223 0.000000 0.000000 0.000000 - 14 Bq -5.068228 0.784616 0.669822 0.000000 0.000000 0.000000 - 15 Bq -5.562194 1.255952 2.344455 0.000000 0.000000 0.000000 - 16 Bq -5.902919 1.749358 -0.612020 0.000000 0.000000 0.000000 - 17 Bq 0.500626 4.979786 0.658896 0.000000 0.000000 0.000000 - 18 Bq 0.584046 5.471544 2.397220 0.000000 0.000000 0.000000 - 19 Bq -0.117542 6.263732 -0.454616 0.000000 0.000000 0.000000 - 20 Bq -3.731204 -4.294605 -6.879004 -0.004208 -0.004918 -0.007965 - 21 Bq -4.288854 -6.036628 -7.353819 0.001528 0.002174 0.002685 - 22 Bq -5.224443 -3.288507 -6.305356 0.003066 0.001967 0.003807 - 23 Bq 8.060938 -4.144299 -1.461660 0.008660 -0.004514 -0.001756 - 24 Bq 7.464484 -5.910376 -1.771951 -0.003406 0.002723 0.000887 - 25 Bq 9.893164 -4.169134 -0.999707 -0.003304 0.001412 0.000392 - 26 Bq -6.040520 5.054628 4.700385 -0.006909 0.005717 0.005180 - 27 Bq -5.448852 6.848963 4.737234 0.002433 -0.003034 -0.002039 - 28 Bq -7.794899 4.954357 5.395487 0.002790 -0.001753 -0.001870 - 29 Bq 3.782815 4.189197 4.966082 0.008017 0.008737 0.010138 - 30 Bq 3.857566 6.026817 4.531767 -0.002826 -0.004365 -0.003187 - 31 Bq 5.119783 3.786959 6.239576 -0.003219 -0.002341 -0.003809 + 1 K 1.162366 0.184192 0.499145 -0.004367 -0.000860 -0.001222 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5754063609417339 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -10434,56 +10718,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00415805 0.03094513 0.09034289 - 2 Bq 0.0000 -0.24458850 -2.62735395 -0.48583672 - 3 Bq 0.0000 -0.66251015 -3.23190885 0.12711023 - 4 Bq 0.0000 -0.44466320 -2.94298123 -1.36685803 - 5 Bq 0.0000 2.60500847 -0.13289748 -0.05852805 - 6 Bq 0.0000 3.26180104 -0.22831485 0.63094138 - 7 Bq 0.0000 3.06293506 -0.22521531 -0.89377033 - 8 Bq 0.0000 -0.13018152 0.46430340 -2.59177240 - 9 Bq 0.0000 0.38946250 1.11843088 -3.05860901 - 10 Bq 0.0000 -0.92210666 0.31767804 -3.10869076 - 11 Bq 0.0000 0.13334928 -0.64779304 2.70486278 - 12 Bq 0.0000 0.77970939 -1.29567937 2.98470382 - 13 Bq 0.0000 0.06674650 -0.00097485 3.40703035 - 14 Bq 0.0000 -2.67672003 0.41189928 0.35352838 - 15 Bq 0.0000 -2.97047815 0.69478562 1.21928272 - 16 Bq 0.0000 -3.14406154 0.94621228 -0.28830535 - 17 Bq 0.0000 0.26758634 2.62848007 0.34801775 - 18 Bq 0.0000 0.28978320 2.94275577 1.25166996 - 19 Bq 0.0000 -0.06544318 3.34277270 -0.19486932 - 20 Bq -0.8476 -1.97423832 -2.27228371 -3.64056527 - 21 Bq 0.4238 -2.26739327 -3.19476446 -3.89174314 - 22 Bq 0.4238 -2.76551530 -1.74157573 -3.33687030 - 23 Bq -0.8476 4.26521062 -2.19125728 -0.77320456 - 24 Bq 0.4238 3.95003963 -3.12605917 -0.93695242 - 25 Bq 0.4238 5.23476540 -2.20381386 -0.52865084 - 26 Bq -0.8476 -3.19770752 2.67453147 2.48808762 - 27 Bq 0.4238 -2.86895947 3.61874202 2.50788309 - 28 Bq 0.4238 -4.12804915 2.63719243 2.85287651 - 29 Bq -0.8476 2.00188901 2.21782454 2.62830914 - 30 Bq 0.4238 2.04080918 3.19029761 2.39856616 - 31 Bq 0.4238 2.70966510 2.00532788 3.30202915 + 1 K 19.0000 0.61192777 0.08232447 0.26764748 Atomic Mass ----------- @@ -10491,77 +10745,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7861769692 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1492938613 1.1110784248 3.2437429812 + 21.9711402626 2.9558430678 9.6098274999 - Forming initial guess at 21.9s + Forming initial guess at 21.7s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5745950645099442 - Starting SCF solution at 21.9s + Starting SCF solution at 21.7s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5745950645099442 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5745950645099442 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5745950645099442 Final RHF results ------------------ - Total SCF energy = -593.050724644646 - One-electron energy = -811.741270350321 - Two-electron energy = 219.476722674896 - Nuclear repulsion energy = -0.786176969221 + Total SCF energy = -593.039597598253 + One-electron energy = -811.941511732028 + Two-electron energy = 219.476509198285 + Nuclear repulsion energy = -0.574595064510 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5745950645099442 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00415805 0.03094513 0.09034289 - 2 Bq 0.0000 -0.24458850 -2.62735395 -0.48583672 - 3 Bq 0.0000 -0.66251015 -3.23190885 0.12711023 - 4 Bq 0.0000 -0.44466320 -2.94298123 -1.36685803 - 5 Bq 0.0000 2.60500847 -0.13289748 -0.05852805 - 6 Bq 0.0000 3.26180104 -0.22831485 0.63094138 - 7 Bq 0.0000 3.06293506 -0.22521531 -0.89377033 - 8 Bq 0.0000 -0.13018152 0.46430340 -2.59177240 - 9 Bq 0.0000 0.38946250 1.11843088 -3.05860901 - 10 Bq 0.0000 -0.92210666 0.31767804 -3.10869076 - 11 Bq 0.0000 0.13334928 -0.64779304 2.70486278 - 12 Bq 0.0000 0.77970939 -1.29567937 2.98470382 - 13 Bq 0.0000 0.06674650 -0.00097485 3.40703035 - 14 Bq 0.0000 -2.67672003 0.41189928 0.35352838 - 15 Bq 0.0000 -2.97047815 0.69478562 1.21928272 - 16 Bq 0.0000 -3.14406154 0.94621228 -0.28830535 - 17 Bq 0.0000 0.26758634 2.62848007 0.34801775 - 18 Bq 0.0000 0.28978320 2.94275577 1.25166996 - 19 Bq 0.0000 -0.06544318 3.34277270 -0.19486932 - 20 Bq -0.8476 -1.97423832 -2.27228371 -3.64056527 - 21 Bq 0.4238 -2.26739327 -3.19476446 -3.89174314 - 22 Bq 0.4238 -2.76551530 -1.74157573 -3.33687030 - 23 Bq -0.8476 4.26521062 -2.19125728 -0.77320456 - 24 Bq 0.4238 3.95003963 -3.12605917 -0.93695242 - 25 Bq 0.4238 5.23476540 -2.20381386 -0.52865084 - 26 Bq -0.8476 -3.19770752 2.67453147 2.48808762 - 27 Bq 0.4238 -2.86895947 3.61874202 2.50788309 - 28 Bq 0.4238 -4.12804915 2.63719243 2.85287651 - 29 Bq -0.8476 2.00188901 2.21782454 2.62830914 - 30 Bq 0.4238 2.04080918 3.19029761 2.39856616 - 31 Bq 0.4238 2.70966510 2.00532788 3.30202915 + 1 K 19.0000 0.61192777 0.08232447 0.26764748 Atomic Mass ----------- @@ -10569,13 +10803,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7861769692 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1492938613 1.1110784248 3.2437429812 + 21.9711402626 2.9558430678 9.6098274999 @@ -10583,44 +10817,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.007858 0.058478 0.170723 -0.002614 -0.001783 -0.002451 - 2 Bq -0.462205 -4.964979 -0.918098 0.000000 0.000000 0.000000 - 3 Bq -1.251963 -6.107422 0.240204 0.000000 0.000000 0.000000 - 4 Bq -0.840292 -5.561428 -2.582987 0.000000 0.000000 0.000000 - 5 Bq 4.922752 -0.251140 -0.110602 0.000000 0.000000 0.000000 - 6 Bq 6.163910 -0.431453 1.192306 0.000000 0.000000 0.000000 - 7 Bq 5.788108 -0.425595 -1.688981 0.000000 0.000000 0.000000 - 8 Bq -0.246007 0.877406 -4.897740 0.000000 0.000000 0.000000 - 9 Bq 0.735977 2.113528 -5.779933 0.000000 0.000000 0.000000 - 10 Bq -1.742529 0.600324 -5.874574 0.000000 0.000000 0.000000 - 11 Bq 0.251994 -1.224151 5.111449 0.000000 0.000000 0.000000 - 12 Bq 1.473437 -2.448479 5.640272 0.000000 0.000000 0.000000 - 13 Bq 0.126133 -0.001842 6.438354 0.000000 0.000000 0.000000 - 14 Bq -5.058267 0.778377 0.668072 0.000000 0.000000 0.000000 - 15 Bq -5.613390 1.312954 2.304110 0.000000 0.000000 0.000000 - 16 Bq -5.941415 1.788082 -0.544818 0.000000 0.000000 0.000000 - 17 Bq 0.505665 4.967107 0.657658 0.000000 0.000000 0.000000 - 18 Bq 0.547611 5.561002 2.365313 0.000000 0.000000 0.000000 - 19 Bq -0.123670 6.316924 -0.368250 0.000000 0.000000 0.000000 - 20 Bq -3.730769 -4.293994 -6.879671 -0.004209 -0.004918 -0.007967 - 21 Bq -4.284752 -6.037229 -7.354328 0.001527 0.002176 0.002686 - 22 Bq -5.226066 -3.291101 -6.305771 0.003066 0.001968 0.003804 - 23 Bq 8.060079 -4.140876 -1.461145 0.008667 -0.004515 -0.001756 - 24 Bq 7.464493 -5.907395 -1.770583 -0.003409 0.002723 0.000887 - 25 Bq 9.892272 -4.164604 -0.999005 -0.003307 0.001412 0.000392 - 26 Bq -6.042791 5.054132 4.701804 -0.006906 0.005711 0.005179 - 27 Bq -5.421547 6.838431 4.739212 0.002436 -0.003048 -0.002053 - 28 Bq -7.800882 4.983571 5.391155 0.002779 -0.001755 -0.001860 - 29 Bq 3.783022 4.191081 4.966784 0.008009 0.008732 0.010132 - 30 Bq 3.856570 6.028788 4.532633 -0.002823 -0.004363 -0.003186 - 31 Bq 5.120525 3.789520 6.239930 -0.003217 -0.002340 -0.003807 + 1 K 1.156376 0.155571 0.505780 -0.004357 -0.000877 -0.001168 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5745950645099442 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -10631,56 +10832,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00415805 0.03094513 0.09034289 - 2 Bq 0.0000 -0.24458850 -2.62735395 -0.48583672 - 3 Bq 0.0000 -0.66251015 -3.23190885 0.12711023 - 4 Bq 0.0000 -0.44466320 -2.94298123 -1.36685803 - 5 Bq 0.0000 2.60500847 -0.13289748 -0.05852805 - 6 Bq 0.0000 3.26180104 -0.22831485 0.63094138 - 7 Bq 0.0000 3.06293506 -0.22521531 -0.89377033 - 8 Bq 0.0000 -0.13018152 0.46430340 -2.59177240 - 9 Bq 0.0000 0.38946250 1.11843088 -3.05860901 - 10 Bq 0.0000 -0.92210666 0.31767804 -3.10869076 - 11 Bq 0.0000 0.13334928 -0.64779304 2.70486278 - 12 Bq 0.0000 0.77970939 -1.29567937 2.98470382 - 13 Bq 0.0000 0.06674650 -0.00097485 3.40703035 - 14 Bq 0.0000 -2.67672003 0.41189928 0.35352838 - 15 Bq 0.0000 -2.97047815 0.69478562 1.21928272 - 16 Bq 0.0000 -3.14406154 0.94621228 -0.28830535 - 17 Bq 0.0000 0.26758634 2.62848007 0.34801775 - 18 Bq 0.0000 0.28978320 2.94275577 1.25166996 - 19 Bq 0.0000 -0.06544318 3.34277270 -0.19486932 - 20 Bq -0.8476 -1.97423832 -2.27228371 -3.64056527 - 21 Bq 0.4238 -2.26739327 -3.19476446 -3.89174314 - 22 Bq 0.4238 -2.76551530 -1.74157573 -3.33687030 - 23 Bq -0.8476 4.26521062 -2.19125728 -0.77320456 - 24 Bq 0.4238 3.95003963 -3.12605917 -0.93695242 - 25 Bq 0.4238 5.23476540 -2.20381386 -0.52865084 - 26 Bq -0.8476 -3.19770752 2.67453147 2.48808762 - 27 Bq 0.4238 -2.86895947 3.61874202 2.50788309 - 28 Bq 0.4238 -4.12804915 2.63719243 2.85287651 - 29 Bq -0.8476 2.00188901 2.21782454 2.62830914 - 30 Bq 0.4238 2.04080918 3.19029761 2.39856616 - 31 Bq 0.4238 2.70966510 2.00532788 3.30202915 + 1 K 19.0000 0.60792801 0.06719657 0.27128662 Atomic Mass ----------- @@ -10688,63 +10859,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7861769692 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1492938613 1.1110784248 3.2437429812 + 21.8275296909 2.4126788278 9.7404900586 - The SCF is already converged + Forming initial guess at 22.0s - Total SCF energy = -593.050724644646 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5736451550097417 + Starting SCF solution at 22.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5736451550097417 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5736451550097417 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5736451550097417 + + + Final RHF results + ------------------ + + Total SCF energy = -593.039547249814 + One-electron energy = -811.942420186982 + Two-electron energy = 219.476518092178 + Nuclear repulsion energy = -0.573645155010 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5736451550097417 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00415805 0.03094513 0.09034289 - 2 Bq 0.0000 -0.24458850 -2.62735395 -0.48583672 - 3 Bq 0.0000 -0.66251015 -3.23190885 0.12711023 - 4 Bq 0.0000 -0.44466320 -2.94298123 -1.36685803 - 5 Bq 0.0000 2.60500847 -0.13289748 -0.05852805 - 6 Bq 0.0000 3.26180104 -0.22831485 0.63094138 - 7 Bq 0.0000 3.06293506 -0.22521531 -0.89377033 - 8 Bq 0.0000 -0.13018152 0.46430340 -2.59177240 - 9 Bq 0.0000 0.38946250 1.11843088 -3.05860901 - 10 Bq 0.0000 -0.92210666 0.31767804 -3.10869076 - 11 Bq 0.0000 0.13334928 -0.64779304 2.70486278 - 12 Bq 0.0000 0.77970939 -1.29567937 2.98470382 - 13 Bq 0.0000 0.06674650 -0.00097485 3.40703035 - 14 Bq 0.0000 -2.67672003 0.41189928 0.35352838 - 15 Bq 0.0000 -2.97047815 0.69478562 1.21928272 - 16 Bq 0.0000 -3.14406154 0.94621228 -0.28830535 - 17 Bq 0.0000 0.26758634 2.62848007 0.34801775 - 18 Bq 0.0000 0.28978320 2.94275577 1.25166996 - 19 Bq 0.0000 -0.06544318 3.34277270 -0.19486932 - 20 Bq -0.8476 -1.97423832 -2.27228371 -3.64056527 - 21 Bq 0.4238 -2.26739327 -3.19476446 -3.89174314 - 22 Bq 0.4238 -2.76551530 -1.74157573 -3.33687030 - 23 Bq -0.8476 4.26521062 -2.19125728 -0.77320456 - 24 Bq 0.4238 3.95003963 -3.12605917 -0.93695242 - 25 Bq 0.4238 5.23476540 -2.20381386 -0.52865084 - 26 Bq -0.8476 -3.19770752 2.67453147 2.48808762 - 27 Bq 0.4238 -2.86895947 3.61874202 2.50788309 - 28 Bq 0.4238 -4.12804915 2.63719243 2.85287651 - 29 Bq -0.8476 2.00188901 2.21782454 2.62830914 - 30 Bq 0.4238 2.04080918 3.19029761 2.39856616 - 31 Bq 0.4238 2.70966510 2.00532788 3.30202915 + 1 K 19.0000 0.60792801 0.06719657 0.27128662 Atomic Mass ----------- @@ -10752,13 +10917,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7861769692 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1492938613 1.1110784248 3.2437429812 + 21.8275296909 2.4126788278 9.7404900586 @@ -10766,44 +10931,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.007858 0.058478 0.170723 -0.002614 -0.001783 -0.002451 - 2 Bq -0.462205 -4.964979 -0.918098 0.000000 0.000000 0.000000 - 3 Bq -1.251963 -6.107422 0.240204 0.000000 0.000000 0.000000 - 4 Bq -0.840292 -5.561428 -2.582987 0.000000 0.000000 0.000000 - 5 Bq 4.922752 -0.251140 -0.110602 0.000000 0.000000 0.000000 - 6 Bq 6.163910 -0.431453 1.192306 0.000000 0.000000 0.000000 - 7 Bq 5.788108 -0.425595 -1.688981 0.000000 0.000000 0.000000 - 8 Bq -0.246007 0.877406 -4.897740 0.000000 0.000000 0.000000 - 9 Bq 0.735977 2.113528 -5.779933 0.000000 0.000000 0.000000 - 10 Bq -1.742529 0.600324 -5.874574 0.000000 0.000000 0.000000 - 11 Bq 0.251994 -1.224151 5.111449 0.000000 0.000000 0.000000 - 12 Bq 1.473437 -2.448479 5.640272 0.000000 0.000000 0.000000 - 13 Bq 0.126133 -0.001842 6.438354 0.000000 0.000000 0.000000 - 14 Bq -5.058267 0.778377 0.668072 0.000000 0.000000 0.000000 - 15 Bq -5.613390 1.312954 2.304110 0.000000 0.000000 0.000000 - 16 Bq -5.941415 1.788082 -0.544818 0.000000 0.000000 0.000000 - 17 Bq 0.505665 4.967107 0.657658 0.000000 0.000000 0.000000 - 18 Bq 0.547611 5.561002 2.365313 0.000000 0.000000 0.000000 - 19 Bq -0.123670 6.316924 -0.368250 0.000000 0.000000 0.000000 - 20 Bq -3.730769 -4.293994 -6.879671 -0.004209 -0.004918 -0.007967 - 21 Bq -4.284752 -6.037229 -7.354328 0.001527 0.002176 0.002686 - 22 Bq -5.226066 -3.291101 -6.305771 0.003066 0.001968 0.003804 - 23 Bq 8.060079 -4.140876 -1.461145 0.008667 -0.004515 -0.001756 - 24 Bq 7.464493 -5.907395 -1.770583 -0.003409 0.002723 0.000887 - 25 Bq 9.892272 -4.164604 -0.999005 -0.003307 0.001412 0.000392 - 26 Bq -6.042791 5.054132 4.701804 -0.006906 0.005711 0.005179 - 27 Bq -5.421547 6.838431 4.739212 0.002436 -0.003048 -0.002053 - 28 Bq -7.800882 4.983571 5.391155 0.002779 -0.001755 -0.001860 - 29 Bq 3.783022 4.191081 4.966784 0.008009 0.008732 0.010132 - 30 Bq 3.856570 6.028788 4.532633 -0.002823 -0.004363 -0.003186 - 31 Bq 5.120525 3.789520 6.239930 -0.003217 -0.002340 -0.003807 + 1 K 1.148817 0.126983 0.512657 -0.004349 -0.000893 -0.001114 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5736451550097417 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -10814,56 +10946,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00417730 0.03097356 0.09059037 - 2 Bq 0.0000 -0.24408941 -2.62724976 -0.48575240 - 3 Bq 0.0000 -0.66604925 -3.23732756 0.11889376 - 4 Bq 0.0000 -0.45003770 -2.95083491 -1.36251929 - 5 Bq 0.0000 2.60472253 -0.13212405 -0.05824794 - 6 Bq 0.0000 3.26926145 -0.22969904 0.62344742 - 7 Bq 0.0000 3.07188524 -0.22658886 -0.88811409 - 8 Bq 0.0000 -0.13008404 0.46418097 -2.59132305 - 9 Bq 0.0000 0.38186500 1.11871742 -3.06601439 - 10 Bq 0.0000 -0.91844530 0.32481948 -3.11563880 - 11 Bq 0.0000 0.13285659 -0.64801140 2.70478548 - 12 Bq 0.0000 0.78090701 -1.29025272 2.99357396 - 13 Bq 0.0000 0.07392668 -0.00639170 3.41238256 - 14 Bq 0.0000 -2.67678047 0.41115930 0.35332982 - 15 Bq 0.0000 -2.97694753 0.70202239 1.21422449 - 16 Bq 0.0000 -3.14904302 0.95127476 -0.27998273 - 17 Bq 0.0000 0.26749308 2.62796612 0.34724958 - 18 Bq 0.0000 0.28519733 2.95372821 1.24691866 - 19 Bq 0.0000 -0.06651648 3.35013369 -0.18449220 - 20 Bq -0.8476 -1.97432113 -2.27240185 -3.64044266 - 21 Bq 0.4238 -2.26816274 -3.19465351 -3.89165920 - 22 Bq 0.4238 -2.76521339 -1.74109662 -3.33678999 - 23 Bq -0.8476 4.26537196 -2.19189761 -0.77330305 - 24 Bq 0.4238 3.95004531 -3.12662051 -0.93720185 - 25 Bq 0.4238 5.23493163 -2.20465255 -0.52877914 - 26 Bq -0.8476 -3.19729577 2.67462395 2.48782751 - 27 Bq 0.4238 -2.87398105 3.62071226 2.50740194 - 28 Bq 0.4238 -4.12695072 2.63184378 2.85376505 - 29 Bq -0.8476 2.00184675 2.21747389 2.62817633 - 30 Bq 0.4238 2.04098622 3.18993204 2.39840757 - 31 Bq 0.4238 2.70952302 2.00485158 3.30196151 + 1 K 19.0000 0.60311008 0.05208491 0.27504864 Atomic Mass ----------- @@ -10871,77 +10973,171 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7865251830 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1499849309 1.1120991360 3.2526287321 + 21.6545428884 1.8700979865 9.8755648319 + + + + Forming initial guess at 22.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5725583876116715 + + Starting SCF solution at 22.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5725583876116715 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5725583876116715 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5725583876116715 + + + Final RHF results + ------------------ + + Total SCF energy = -593.039489703960 + One-electron energy = -811.943458191171 + Two-electron energy = 219.476526874823 + Nuclear repulsion energy = -0.572558387612 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5725583876116715 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.60311008 0.05208491 0.27504864 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 21.6545428884 1.8700979865 9.8755648319 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.139713 0.098426 0.519767 -0.004341 -0.000908 -0.001061 + + Bq nuclear interaction energy = -0.5725583876116715 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.59749046 0.03698748 0.27892704 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 21.4527717867 1.3280278134 10.0148178013 Forming initial guess at 22.4s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5713371518642876 Starting SCF solution at 22.4s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5713371518642876 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5713371518642876 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5713371518642876 Final RHF results ------------------ - Total SCF energy = -593.050743012142 - One-electron energy = -811.740940504067 - Two-electron energy = 219.476722674896 - Nuclear repulsion energy = -0.786525182972 + Total SCF energy = -593.039425086310 + One-electron energy = -811.944623479506 + Two-electron energy = 219.476535545061 + Nuclear repulsion energy = -0.571337151864 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5713371518642876 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00417730 0.03097356 0.09059037 - 2 Bq 0.0000 -0.24408941 -2.62724976 -0.48575240 - 3 Bq 0.0000 -0.66604925 -3.23732756 0.11889376 - 4 Bq 0.0000 -0.45003770 -2.95083491 -1.36251929 - 5 Bq 0.0000 2.60472253 -0.13212405 -0.05824794 - 6 Bq 0.0000 3.26926145 -0.22969904 0.62344742 - 7 Bq 0.0000 3.07188524 -0.22658886 -0.88811409 - 8 Bq 0.0000 -0.13008404 0.46418097 -2.59132305 - 9 Bq 0.0000 0.38186500 1.11871742 -3.06601439 - 10 Bq 0.0000 -0.91844530 0.32481948 -3.11563880 - 11 Bq 0.0000 0.13285659 -0.64801140 2.70478548 - 12 Bq 0.0000 0.78090701 -1.29025272 2.99357396 - 13 Bq 0.0000 0.07392668 -0.00639170 3.41238256 - 14 Bq 0.0000 -2.67678047 0.41115930 0.35332982 - 15 Bq 0.0000 -2.97694753 0.70202239 1.21422449 - 16 Bq 0.0000 -3.14904302 0.95127476 -0.27998273 - 17 Bq 0.0000 0.26749308 2.62796612 0.34724958 - 18 Bq 0.0000 0.28519733 2.95372821 1.24691866 - 19 Bq 0.0000 -0.06651648 3.35013369 -0.18449220 - 20 Bq -0.8476 -1.97432113 -2.27240185 -3.64044266 - 21 Bq 0.4238 -2.26816274 -3.19465351 -3.89165920 - 22 Bq 0.4238 -2.76521339 -1.74109662 -3.33678999 - 23 Bq -0.8476 4.26537196 -2.19189761 -0.77330305 - 24 Bq 0.4238 3.95004531 -3.12662051 -0.93720185 - 25 Bq 0.4238 5.23493163 -2.20465255 -0.52877914 - 26 Bq -0.8476 -3.19729577 2.67462395 2.48782751 - 27 Bq 0.4238 -2.87398105 3.62071226 2.50740194 - 28 Bq 0.4238 -4.12695072 2.63184378 2.85376505 - 29 Bq -0.8476 2.00184675 2.21747389 2.62817633 - 30 Bq 0.4238 2.04098622 3.18993204 2.39840757 - 31 Bq 0.4238 2.70952302 2.00485158 3.30196151 + 1 K 19.0000 0.59749046 0.03698748 0.27892704 Atomic Mass ----------- @@ -10949,13 +11145,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7865251830 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1499849309 1.1120991360 3.2526287321 + 21.4527717867 1.3280278134 10.0148178013 @@ -10963,44 +11159,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.007894 0.058532 0.171191 -0.002616 -0.001791 -0.002456 - 2 Bq -0.461262 -4.964782 -0.917939 0.000000 0.000000 0.000000 - 3 Bq -1.258651 -6.117662 0.224677 0.000000 0.000000 0.000000 - 4 Bq -0.850448 -5.576269 -2.574788 0.000000 0.000000 0.000000 - 5 Bq 4.922212 -0.249678 -0.110073 0.000000 0.000000 0.000000 - 6 Bq 6.178008 -0.434068 1.178145 0.000000 0.000000 0.000000 - 7 Bq 5.805021 -0.428191 -1.678292 0.000000 0.000000 0.000000 - 8 Bq -0.245823 0.877175 -4.896891 0.000000 0.000000 0.000000 - 9 Bq 0.721620 2.114069 -5.793927 0.000000 0.000000 0.000000 - 10 Bq -1.735610 0.613820 -5.887704 0.000000 0.000000 0.000000 - 11 Bq 0.251063 -1.224564 5.111303 0.000000 0.000000 0.000000 - 12 Bq 1.475700 -2.438224 5.657035 0.000000 0.000000 0.000000 - 13 Bq 0.139701 -0.012079 6.448468 0.000000 0.000000 0.000000 - 14 Bq -5.058382 0.776978 0.667697 0.000000 0.000000 0.000000 - 15 Bq -5.625615 1.326630 2.294552 0.000000 0.000000 0.000000 - 16 Bq -5.950828 1.797649 -0.529091 0.000000 0.000000 0.000000 - 17 Bq 0.505489 4.966136 0.656207 0.000000 0.000000 0.000000 - 18 Bq 0.538945 5.581737 2.356335 0.000000 0.000000 0.000000 - 19 Bq -0.125698 6.330835 -0.348640 0.000000 0.000000 0.000000 - 20 Bq -3.730926 -4.294217 -6.879439 -0.004208 -0.004918 -0.007966 - 21 Bq -4.286206 -6.037020 -7.354170 0.001527 0.002175 0.002686 - 22 Bq -5.225496 -3.290196 -6.305619 0.003066 0.001968 0.003805 - 23 Bq 8.060384 -4.142086 -1.461331 0.008665 -0.004515 -0.001756 - 24 Bq 7.464503 -5.908456 -1.771055 -0.003408 0.002723 0.000887 - 25 Bq 9.892586 -4.166189 -0.999248 -0.003306 0.001412 0.000392 - 26 Bq -6.042013 5.054306 4.701312 -0.006907 0.005713 0.005179 - 27 Bq -5.431037 6.842154 4.738303 0.002435 -0.003043 -0.002048 - 28 Bq -7.798806 4.973464 5.392834 0.002782 -0.001754 -0.001863 - 29 Bq 3.782942 4.190418 4.966533 0.008012 0.008734 0.010134 - 30 Bq 3.856905 6.028097 4.532333 -0.002824 -0.004364 -0.003186 - 31 Bq 5.120256 3.788620 6.239802 -0.003218 -0.002340 -0.003808 + 1 K 1.129093 0.069896 0.527096 -0.004334 -0.000924 -0.001008 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5713371518642876 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -11011,56 +11174,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00419654 0.03100198 0.09083786 - 2 Bq 0.0000 -0.24359031 -2.62714557 -0.48566808 - 3 Bq 0.0000 -0.66958834 -3.24274626 0.11067729 - 4 Bq 0.0000 -0.45541220 -2.95868859 -1.35818056 - 5 Bq 0.0000 2.60443659 -0.13135062 -0.05796784 - 6 Bq 0.0000 3.27672186 -0.23108324 0.61595346 - 7 Bq 0.0000 3.08083541 -0.22796240 -0.88245786 - 8 Bq 0.0000 -0.12998656 0.46405854 -2.59087369 - 9 Bq 0.0000 0.37426751 1.11900397 -3.07341978 - 10 Bq 0.0000 -0.91478393 0.33196091 -3.12258684 - 11 Bq 0.0000 0.13236390 -0.64822976 2.70470818 - 12 Bq 0.0000 0.78210463 -1.28482606 3.00244411 - 13 Bq 0.0000 0.08110686 -0.01180855 3.41773478 - 14 Bq 0.0000 -2.67684091 0.41041933 0.35313126 - 15 Bq 0.0000 -2.98341690 0.70925915 1.20916626 - 16 Bq 0.0000 -3.15402450 0.95633725 -0.27166010 - 17 Bq 0.0000 0.26739982 2.62745217 0.34648141 - 18 Bq 0.0000 0.28061146 2.96470066 1.24216737 - 19 Bq 0.0000 -0.06758977 3.35749468 -0.17411507 - 20 Bq -0.8476 -1.97440393 -2.27251998 -3.64032004 - 21 Bq 0.4238 -2.26893221 -3.19454256 -3.89157526 - 22 Bq 0.4238 -2.76491147 -1.74061751 -3.33670967 - 23 Bq -0.8476 4.26553330 -2.19253794 -0.77340154 - 24 Bq 0.4238 3.95005099 -3.12718185 -0.93745129 - 25 Bq 0.4238 5.23509787 -2.20549125 -0.52890745 - 26 Bq -0.8476 -3.19688403 2.67471643 2.48756740 - 27 Bq 0.4238 -2.87900263 3.62268250 2.50692079 - 28 Bq 0.4238 -4.12585228 2.62649513 2.85465359 - 29 Bq -0.8476 2.00180450 2.21712324 2.62804353 - 30 Bq 0.4238 2.04116326 3.18956646 2.39824897 - 31 Bq 0.4238 2.70938095 2.00437529 3.30189388 + 1 K 19.0000 0.59109009 0.02190185 0.28291402 Atomic Mass ----------- @@ -11068,77 +11201,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7868731647 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1506760004 1.1131198472 3.2615144830 + 21.2229677594 0.7863814813 10.1579694763 Forming initial guess at 22.7s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5699845814677433 Starting SCF solution at 22.7s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5699845814677433 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5699845814677433 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5699845814677433 Final RHF results ------------------ - Total SCF energy = -593.050761367369 - One-electron energy = -811.740610877520 - Two-electron energy = 219.476722674896 - Nuclear repulsion energy = -0.786873164745 + Total SCF energy = -593.039353561726 + One-electron energy = -811.945913081886 + Two-electron energy = 219.476544101628 + Nuclear repulsion energy = -0.569984581468 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5699845814677433 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00419654 0.03100198 0.09083786 - 2 Bq 0.0000 -0.24359031 -2.62714557 -0.48566808 - 3 Bq 0.0000 -0.66958834 -3.24274626 0.11067729 - 4 Bq 0.0000 -0.45541220 -2.95868859 -1.35818056 - 5 Bq 0.0000 2.60443659 -0.13135062 -0.05796784 - 6 Bq 0.0000 3.27672186 -0.23108324 0.61595346 - 7 Bq 0.0000 3.08083541 -0.22796240 -0.88245786 - 8 Bq 0.0000 -0.12998656 0.46405854 -2.59087369 - 9 Bq 0.0000 0.37426751 1.11900397 -3.07341978 - 10 Bq 0.0000 -0.91478393 0.33196091 -3.12258684 - 11 Bq 0.0000 0.13236390 -0.64822976 2.70470818 - 12 Bq 0.0000 0.78210463 -1.28482606 3.00244411 - 13 Bq 0.0000 0.08110686 -0.01180855 3.41773478 - 14 Bq 0.0000 -2.67684091 0.41041933 0.35313126 - 15 Bq 0.0000 -2.98341690 0.70925915 1.20916626 - 16 Bq 0.0000 -3.15402450 0.95633725 -0.27166010 - 17 Bq 0.0000 0.26739982 2.62745217 0.34648141 - 18 Bq 0.0000 0.28061146 2.96470066 1.24216737 - 19 Bq 0.0000 -0.06758977 3.35749468 -0.17411507 - 20 Bq -0.8476 -1.97440393 -2.27251998 -3.64032004 - 21 Bq 0.4238 -2.26893221 -3.19454256 -3.89157526 - 22 Bq 0.4238 -2.76491147 -1.74061751 -3.33670967 - 23 Bq -0.8476 4.26553330 -2.19253794 -0.77340154 - 24 Bq 0.4238 3.95005099 -3.12718185 -0.93745129 - 25 Bq 0.4238 5.23509787 -2.20549125 -0.52890745 - 26 Bq -0.8476 -3.19688403 2.67471643 2.48756740 - 27 Bq 0.4238 -2.87900263 3.62268250 2.50692079 - 28 Bq 0.4238 -4.12585228 2.62649513 2.85465359 - 29 Bq -0.8476 2.00180450 2.21712324 2.62804353 - 30 Bq 0.4238 2.04116326 3.18956646 2.39824897 - 31 Bq 0.4238 2.70938095 2.00437529 3.30189388 + 1 K 19.0000 0.59109009 0.02190185 0.28291402 Atomic Mass ----------- @@ -11146,13 +11259,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7868731647 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1506760004 1.1131198472 3.2615144830 + 21.2229677594 0.7863814813 10.1579694763 @@ -11160,44 +11273,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.007930 0.058585 0.171659 -0.002618 -0.001799 -0.002460 - 2 Bq -0.460319 -4.964585 -0.917780 0.000000 0.000000 0.000000 - 3 Bq -1.265338 -6.127902 0.209150 0.000000 0.000000 0.000000 - 4 Bq -0.860604 -5.591111 -2.566589 0.000000 0.000000 0.000000 - 5 Bq 4.921672 -0.248217 -0.109543 0.000000 0.000000 0.000000 - 6 Bq 6.192106 -0.436684 1.163983 0.000000 0.000000 0.000000 - 7 Bq 5.821935 -0.430786 -1.667604 0.000000 0.000000 0.000000 - 8 Bq -0.245639 0.876943 -4.896041 0.000000 0.000000 0.000000 - 9 Bq 0.707263 2.114611 -5.807921 0.000000 0.000000 0.000000 - 10 Bq -1.728691 0.627315 -5.900833 0.000000 0.000000 0.000000 - 11 Bq 0.250131 -1.224977 5.111157 0.000000 0.000000 0.000000 - 12 Bq 1.477963 -2.427969 5.673797 0.000000 0.000000 0.000000 - 13 Bq 0.153270 -0.022315 6.458582 0.000000 0.000000 0.000000 - 14 Bq -5.058496 0.775580 0.667321 0.000000 0.000000 0.000000 - 15 Bq -5.637840 1.340305 2.284993 0.000000 0.000000 0.000000 - 16 Bq -5.960242 1.807215 -0.513363 0.000000 0.000000 0.000000 - 17 Bq 0.505312 4.965165 0.654755 0.000000 0.000000 0.000000 - 18 Bq 0.530279 5.602472 2.347356 0.000000 0.000000 0.000000 - 19 Bq -0.127726 6.344745 -0.329030 0.000000 0.000000 0.000000 - 20 Bq -3.731082 -4.294440 -6.879207 -0.004208 -0.004918 -0.007965 - 21 Bq -4.287660 -6.036810 -7.354011 0.001528 0.002175 0.002685 - 22 Bq -5.224925 -3.289290 -6.305467 0.003066 0.001967 0.003806 - 23 Bq 8.060689 -4.143296 -1.461517 0.008662 -0.004515 -0.001756 - 24 Bq 7.464514 -5.909517 -1.771526 -0.003407 0.002723 0.000887 - 25 Bq 9.892900 -4.167774 -0.999490 -0.003305 0.001412 0.000392 - 26 Bq -6.041235 5.054481 4.700821 -0.006908 0.005715 0.005180 - 27 Bq -5.440526 6.845877 4.737393 0.002434 -0.003038 -0.002043 - 28 Bq -7.796730 4.963356 5.394513 0.002786 -0.001753 -0.001867 - 29 Bq 3.782862 4.189755 4.966282 0.008014 0.008736 0.010137 - 30 Bq 3.857239 6.027407 4.532033 -0.002825 -0.004364 -0.003187 - 31 Bq 5.119988 3.787720 6.239675 -0.003219 -0.002340 -0.003809 + 1 K 1.116998 0.041388 0.534630 -0.004327 -0.000938 -0.000956 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5699845814677433 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -11208,56 +11288,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00423504 0.03105884 0.09133282 - 2 Bq 0.0000 -0.24259212 -2.62693720 -0.48549944 - 3 Bq 0.0000 -0.67666654 -3.25358366 0.09424435 - 4 Bq 0.0000 -0.46616120 -2.97439596 -1.34950309 - 5 Bq 0.0000 2.60386472 -0.12980376 -0.05740762 - 6 Bq 0.0000 3.29164269 -0.23385164 0.60096554 - 7 Bq 0.0000 3.09873577 -0.23070950 -0.87114540 - 8 Bq 0.0000 -0.12979160 0.46381367 -2.58997498 - 9 Bq 0.0000 0.35907252 1.11957706 -3.08823055 - 10 Bq 0.0000 -0.90746121 0.34624377 -3.13648291 - 11 Bq 0.0000 0.13137852 -0.64866648 2.70455358 - 12 Bq 0.0000 0.78449988 -1.27397275 3.02018439 - 13 Bq 0.0000 0.09546723 -0.02264225 3.42843921 - 14 Bq 0.0000 -2.67696179 0.40893938 0.35273413 - 15 Bq 0.0000 -2.99635566 0.72373267 1.19904980 - 16 Bq 0.0000 -3.16398746 0.96646223 -0.25501486 - 17 Bq 0.0000 0.26721330 2.62642427 0.34494507 - 18 Bq 0.0000 0.27143972 2.98664555 1.23266478 - 19 Bq 0.0000 -0.06973635 3.37221665 -0.15336081 - 20 Bq -0.8476 -1.97456955 -2.27275626 -3.64007482 - 21 Bq 0.4238 -2.27047114 -3.19432066 -3.89140738 - 22 Bq 0.4238 -2.76430764 -1.73965929 -3.33654904 - 23 Bq -0.8476 4.26585598 -2.19381860 -0.77359852 - 24 Bq 0.4238 3.95006235 -3.12830453 -0.93795017 - 25 Bq 0.4238 5.23543033 -2.20716864 -0.52916407 - 26 Bq -0.8476 -3.19606054 2.67490140 2.48704717 - 27 Bq 0.4238 -2.88904579 3.62662298 2.50595849 - 28 Bq 0.4238 -4.12365541 2.61579783 2.85643067 - 29 Bq -0.8476 2.00171999 2.21642194 2.62777792 - 30 Bq 0.4238 2.04151733 3.18883531 2.39793178 - 31 Bq 0.4238 2.70909679 2.00342270 3.30175862 + 1 K 19.0000 0.58393379 0.00682538 0.28700064 Atomic Mass ----------- @@ -11265,77 +11315,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7875684352 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1520581394 1.1151612696 3.2792859849 + 20.9660223102 0.2450637459 10.3046987760 - Forming initial guess at 23.0s + Forming initial guess at 22.9s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5685044152638892 - Starting SCF solution at 23.0s + Starting SCF solution at 22.9s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5685044152638892 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5685044152638892 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5685044152638892 Final RHF results ------------------ - Total SCF energy = -593.050798041170 - One-electron energy = -811.739952280867 - Two-electron energy = 219.476722674896 - Nuclear repulsion energy = -0.787568435199 + Total SCF energy = -593.039275326863 + One-electron energy = -811.947323454826 + Two-electron energy = 219.476552543227 + Nuclear repulsion energy = -0.568504415264 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5685044152638892 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00423504 0.03105884 0.09133282 - 2 Bq 0.0000 -0.24259212 -2.62693720 -0.48549944 - 3 Bq 0.0000 -0.67666654 -3.25358366 0.09424435 - 4 Bq 0.0000 -0.46616120 -2.97439596 -1.34950309 - 5 Bq 0.0000 2.60386472 -0.12980376 -0.05740762 - 6 Bq 0.0000 3.29164269 -0.23385164 0.60096554 - 7 Bq 0.0000 3.09873577 -0.23070950 -0.87114540 - 8 Bq 0.0000 -0.12979160 0.46381367 -2.58997498 - 9 Bq 0.0000 0.35907252 1.11957706 -3.08823055 - 10 Bq 0.0000 -0.90746121 0.34624377 -3.13648291 - 11 Bq 0.0000 0.13137852 -0.64866648 2.70455358 - 12 Bq 0.0000 0.78449988 -1.27397275 3.02018439 - 13 Bq 0.0000 0.09546723 -0.02264225 3.42843921 - 14 Bq 0.0000 -2.67696179 0.40893938 0.35273413 - 15 Bq 0.0000 -2.99635566 0.72373267 1.19904980 - 16 Bq 0.0000 -3.16398746 0.96646223 -0.25501486 - 17 Bq 0.0000 0.26721330 2.62642427 0.34494507 - 18 Bq 0.0000 0.27143972 2.98664555 1.23266478 - 19 Bq 0.0000 -0.06973635 3.37221665 -0.15336081 - 20 Bq -0.8476 -1.97456955 -2.27275626 -3.64007482 - 21 Bq 0.4238 -2.27047114 -3.19432066 -3.89140738 - 22 Bq 0.4238 -2.76430764 -1.73965929 -3.33654904 - 23 Bq -0.8476 4.26585598 -2.19381860 -0.77359852 - 24 Bq 0.4238 3.95006235 -3.12830453 -0.93795017 - 25 Bq 0.4238 5.23543033 -2.20716864 -0.52916407 - 26 Bq -0.8476 -3.19606054 2.67490140 2.48704717 - 27 Bq 0.4238 -2.88904579 3.62662298 2.50595849 - 28 Bq 0.4238 -4.12365541 2.61579783 2.85643067 - 29 Bq -0.8476 2.00171999 2.21642194 2.62777792 - 30 Bq 0.4238 2.04151733 3.18883531 2.39793178 - 31 Bq 0.4238 2.70909679 2.00342270 3.30175862 + 1 K 19.0000 0.58393379 0.00682538 0.28700064 Atomic Mass ----------- @@ -11343,13 +11373,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7875684352 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1520581394 1.1151612696 3.2792859849 + 20.9660223102 0.2450637459 10.3046987760 @@ -11357,44 +11387,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.008003 0.058693 0.172594 -0.002623 -0.001816 -0.002469 - 2 Bq -0.458433 -4.964191 -0.917461 0.000000 0.000000 0.000000 - 3 Bq -1.278714 -6.148382 0.178096 0.000000 0.000000 0.000000 - 4 Bq -0.880917 -5.620793 -2.550191 0.000000 0.000000 0.000000 - 5 Bq 4.920591 -0.245294 -0.108485 0.000000 0.000000 0.000000 - 6 Bq 6.220303 -0.441916 1.135660 0.000000 0.000000 0.000000 - 7 Bq 5.855762 -0.435978 -1.646226 0.000000 0.000000 0.000000 - 8 Bq -0.245271 0.876481 -4.894343 0.000000 0.000000 0.000000 - 9 Bq 0.678549 2.115694 -5.835910 0.000000 0.000000 0.000000 - 10 Bq -1.714853 0.654306 -5.927093 0.000000 0.000000 0.000000 - 11 Bq 0.248269 -1.225802 5.110865 0.000000 0.000000 0.000000 - 12 Bq 1.482490 -2.407459 5.707321 0.000000 0.000000 0.000000 - 13 Bq 0.180407 -0.042788 6.478811 0.000000 0.000000 0.000000 - 14 Bq -5.058724 0.772783 0.666571 0.000000 0.000000 0.000000 - 15 Bq -5.662291 1.367656 2.265876 0.000000 0.000000 0.000000 - 16 Bq -5.979069 1.826349 -0.481908 0.000000 0.000000 0.000000 - 17 Bq 0.504960 4.963222 0.651852 0.000000 0.000000 0.000000 - 18 Bq 0.512947 5.643942 2.329399 0.000000 0.000000 0.000000 - 19 Bq -0.131783 6.372565 -0.289810 0.000000 0.000000 0.000000 - 20 Bq -3.731395 -4.294887 -6.878744 -0.004207 -0.004917 -0.007964 - 21 Bq -4.290568 -6.036391 -7.353694 0.001528 0.002174 0.002684 - 22 Bq -5.223784 -3.287479 -6.305163 0.003066 0.001967 0.003807 - 23 Bq 8.061299 -4.145716 -1.461889 0.008657 -0.004514 -0.001757 - 24 Bq 7.464535 -5.911638 -1.772469 -0.003405 0.002722 0.000888 - 25 Bq 9.893529 -4.170944 -0.999975 -0.003303 0.001412 0.000392 - 26 Bq -6.039679 5.054831 4.699838 -0.006911 0.005719 0.005181 - 27 Bq -5.459505 6.853324 4.735575 0.002432 -0.003028 -0.002033 - 28 Bq -7.792579 4.943141 5.397871 0.002794 -0.001751 -0.001873 - 29 Bq 3.782702 4.188430 4.965780 0.008020 0.008739 0.010141 - 30 Bq 3.857908 6.026025 4.531434 -0.002827 -0.004366 -0.003187 - 31 Bq 5.119451 3.785920 6.239419 -0.003220 -0.002341 -0.003811 + 1 K 1.103475 0.012898 0.542353 -0.004321 -0.000953 -0.000904 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5685044152638892 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -11405,56 +11402,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00420555 0.03101528 0.09095363 - 2 Bq 0.0000 -0.24336500 -2.62710900 -0.48563221 - 3 Bq 0.0000 -0.67115633 -3.24515441 0.10670507 - 4 Bq 0.0000 -0.45788434 -2.96229620 -1.35596556 - 5 Bq 0.0000 2.60431844 -0.13099143 -0.05783834 - 6 Bq 0.0000 3.28006311 -0.23170916 0.61229156 - 7 Bq 0.0000 3.08492334 -0.22858499 -0.87963124 - 8 Bq 0.0000 -0.12994467 0.46400828 -2.59067704 - 9 Bq 0.0000 0.37059937 1.11899453 -3.07678165 - 10 Bq 0.0000 -0.91289829 0.33533371 -3.12572435 - 11 Bq 0.0000 0.13214101 -0.64833187 2.70468494 - 12 Bq 0.0000 0.78253046 -1.28215270 3.00653541 - 13 Bq 0.0000 0.08447973 -0.01447794 3.42009164 - 14 Bq 0.0000 -2.67688046 0.41008528 0.35304148 - 15 Bq 0.0000 -2.98637499 0.71257875 1.20659864 - 16 Bq 0.0000 -3.15624422 0.95857901 -0.26761477 - 17 Bq 0.0000 0.26734951 2.62723302 0.34612783 - 18 Bq 0.0000 0.27845940 2.96973779 1.23966913 - 19 Bq 0.0000 -0.06797906 3.36069625 -0.16907671 - 20 Bq -0.8476 -1.97444279 -2.27257529 -3.64026268 - 21 Bq 0.4238 -2.26929142 -3.19448969 -3.89153581 - 22 Bq 0.4238 -2.76476909 -1.74039364 -3.33667237 - 23 Bq -0.8476 4.26560880 -2.19283753 -0.77344761 - 24 Bq 0.4238 3.95005347 -3.12744407 -0.93756799 - 25 Bq 0.4238 5.23517537 -2.20588330 -0.52896751 - 26 Bq -0.8476 -3.19669296 2.67476229 2.48744674 - 27 Bq 0.4238 -2.88137711 3.62355331 2.50669768 - 28 Bq 0.4238 -4.12528853 2.62400277 2.85505093 - 29 Bq -0.8476 2.00178475 2.21695923 2.62798141 - 30 Bq 0.4238 2.04124593 3.18939520 2.39817472 - 31 Bq 0.4238 2.70931429 2.00415234 3.30186211 + 1 K 19.0000 0.57604969 -0.00824469 0.29117693 Atomic Mass ----------- @@ -11462,77 +11429,171 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7870254928 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1509992865 1.1135973415 3.2656712862 + 20.6829454730 -0.2960238463 10.4546474883 + + + + Forming initial guess at 23.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5669007789961045 + + Starting SCF solution at 23.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5669007789961045 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5669007789961045 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5669007789961045 + + + Final RHF results + ------------------ + + Total SCF energy = -593.039190598769 + One-electron energy = -811.948850688083 + Two-electron energy = 219.476560868310 + Nuclear repulsion energy = -0.566900778996 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5669007789961045 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.57604969 -0.00824469 0.29117693 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 20.6829454730 -0.2960238463 10.4546474883 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.088576 -0.015580 0.550245 -0.004315 -0.000966 -0.000853 + + Bq nuclear interaction energy = -0.5669007789961045 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.56746860 -0.02331104 0.29543200 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 20.3748429933 -0.8369782555 10.6074250302 Forming initial guess at 23.3s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5651782514846899 Starting SCF solution at 23.3s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5651782514846899 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5651782514846899 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5651782514846899 Final RHF results ------------------ - Total SCF energy = -593.050769403466 - One-electron energy = -811.740466585570 - Two-electron energy = 219.476722674896 - Nuclear repulsion energy = -0.787025492792 + Total SCF energy = -593.039099618355 + One-electron energy = -811.950490441942 + Two-electron energy = 219.476569075071 + Nuclear repulsion energy = -0.565178251485 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5651782514846899 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00420555 0.03101528 0.09095363 - 2 Bq 0.0000 -0.24336500 -2.62710900 -0.48563221 - 3 Bq 0.0000 -0.67115633 -3.24515441 0.10670507 - 4 Bq 0.0000 -0.45788434 -2.96229620 -1.35596556 - 5 Bq 0.0000 2.60431844 -0.13099143 -0.05783834 - 6 Bq 0.0000 3.28006311 -0.23170916 0.61229156 - 7 Bq 0.0000 3.08492334 -0.22858499 -0.87963124 - 8 Bq 0.0000 -0.12994467 0.46400828 -2.59067704 - 9 Bq 0.0000 0.37059937 1.11899453 -3.07678165 - 10 Bq 0.0000 -0.91289829 0.33533371 -3.12572435 - 11 Bq 0.0000 0.13214101 -0.64833187 2.70468494 - 12 Bq 0.0000 0.78253046 -1.28215270 3.00653541 - 13 Bq 0.0000 0.08447973 -0.01447794 3.42009164 - 14 Bq 0.0000 -2.67688046 0.41008528 0.35304148 - 15 Bq 0.0000 -2.98637499 0.71257875 1.20659864 - 16 Bq 0.0000 -3.15624422 0.95857901 -0.26761477 - 17 Bq 0.0000 0.26734951 2.62723302 0.34612783 - 18 Bq 0.0000 0.27845940 2.96973779 1.23966913 - 19 Bq 0.0000 -0.06797906 3.36069625 -0.16907671 - 20 Bq -0.8476 -1.97444279 -2.27257529 -3.64026268 - 21 Bq 0.4238 -2.26929142 -3.19448969 -3.89153581 - 22 Bq 0.4238 -2.76476909 -1.74039364 -3.33667237 - 23 Bq -0.8476 4.26560880 -2.19283753 -0.77344761 - 24 Bq 0.4238 3.95005347 -3.12744407 -0.93756799 - 25 Bq 0.4238 5.23517537 -2.20588330 -0.52896751 - 26 Bq -0.8476 -3.19669296 2.67476229 2.48744674 - 27 Bq 0.4238 -2.88137711 3.62355331 2.50669768 - 28 Bq 0.4238 -4.12528853 2.62400277 2.85505093 - 29 Bq -0.8476 2.00178475 2.21695923 2.62798141 - 30 Bq 0.4238 2.04124593 3.18939520 2.39817472 - 31 Bq 0.4238 2.70931429 2.00415234 3.30186211 + 1 K 19.0000 0.56746860 -0.02331104 0.29543200 Atomic Mass ----------- @@ -11540,13 +11601,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7870254928 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1509992865 1.1135973415 3.2656712862 + 20.3748429933 -0.8369782555 10.6074250302 @@ -11554,44 +11615,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.007947 0.058610 0.171877 -0.002619 -0.001803 -0.002462 - 2 Bq -0.459893 -4.964516 -0.917712 0.000000 0.000000 0.000000 - 3 Bq -1.268302 -6.132453 0.201643 0.000000 0.000000 0.000000 - 4 Bq -0.865276 -5.597928 -2.562403 0.000000 0.000000 0.000000 - 5 Bq 4.921448 -0.247538 -0.109299 0.000000 0.000000 0.000000 - 6 Bq 6.198420 -0.437867 1.157063 0.000000 0.000000 0.000000 - 7 Bq 5.829660 -0.431963 -1.662262 0.000000 0.000000 0.000000 - 8 Bq -0.245560 0.876849 -4.895670 0.000000 0.000000 0.000000 - 9 Bq 0.700331 2.114593 -5.814274 0.000000 0.000000 0.000000 - 10 Bq -1.725128 0.633689 -5.906763 0.000000 0.000000 0.000000 - 11 Bq 0.249710 -1.225170 5.111113 0.000000 0.000000 0.000000 - 12 Bq 1.478768 -2.422917 5.681528 0.000000 0.000000 0.000000 - 13 Bq 0.159644 -0.027359 6.463036 0.000000 0.000000 0.000000 - 14 Bq -5.058571 0.774949 0.667152 0.000000 0.000000 0.000000 - 15 Bq -5.643430 1.346579 2.280141 0.000000 0.000000 0.000000 - 16 Bq -5.964437 1.811452 -0.505719 0.000000 0.000000 0.000000 - 17 Bq 0.505217 4.964751 0.654087 0.000000 0.000000 0.000000 - 18 Bq 0.526212 5.611991 2.342635 0.000000 0.000000 0.000000 - 19 Bq -0.128462 6.350795 -0.319509 0.000000 0.000000 0.000000 - 20 Bq -3.731156 -4.294545 -6.879099 -0.004208 -0.004918 -0.007965 - 21 Bq -4.288339 -6.036710 -7.353936 0.001528 0.002175 0.002685 - 22 Bq -5.224656 -3.288867 -6.305396 0.003066 0.001967 0.003806 - 23 Bq 8.060832 -4.143862 -1.461604 0.008661 -0.004515 -0.001756 - 24 Bq 7.464519 -5.910012 -1.771747 -0.003406 0.002723 0.000887 - 25 Bq 9.893047 -4.168515 -0.999604 -0.003305 0.001412 0.000392 - 26 Bq -6.040874 5.054568 4.700593 -0.006909 0.005716 0.005180 - 27 Bq -5.445013 6.847523 4.736972 0.002433 -0.003036 -0.002041 - 28 Bq -7.795665 4.958646 5.395264 0.002788 -0.001753 -0.001868 - 29 Bq 3.782825 4.189445 4.966165 0.008016 0.008736 0.010138 - 30 Bq 3.857395 6.027083 4.531893 -0.002826 -0.004365 -0.003187 - 31 Bq 5.119862 3.787299 6.239615 -0.003219 -0.002341 -0.003809 + 1 K 1.072360 -0.044051 0.558286 -0.004310 -0.000979 -0.000802 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5651782514846899 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -11602,56 +11630,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00422735 0.03104521 0.09122480 - 2 Bq 0.0000 -0.24322736 -2.62760305 -0.48571723 - 3 Bq 0.0000 -0.67250379 -3.24721083 0.10404543 - 4 Bq 0.0000 -0.45980392 -2.96511218 -1.35473646 - 5 Bq 0.0000 2.60476884 -0.13027968 -0.05763279 - 6 Bq 0.0000 3.28290742 -0.23222111 0.61002184 - 7 Bq 0.0000 3.08805200 -0.22906358 -0.87781244 - 8 Bq 0.0000 -0.13002123 0.46421596 -2.59085195 - 9 Bq 0.0000 0.36815810 1.11928381 -3.07944496 - 10 Bq 0.0000 -0.91184717 0.33773407 -3.12822376 - 11 Bq 0.0000 0.13198384 -0.64857167 2.70524802 - 12 Bq 0.0000 0.78315095 -1.28046359 3.00972251 - 13 Bq 0.0000 0.08696281 -0.01614856 3.42220390 - 14 Bq 0.0000 -2.67747897 0.40984750 0.35298083 - 15 Bq 0.0000 -2.98862756 0.71508361 1.20506480 - 16 Bq 0.0000 -3.15807656 0.96045421 -0.26499283 - 17 Bq 0.0000 0.26699566 2.62753120 0.34558721 - 18 Bq 0.0000 0.27692035 2.97337883 1.23798463 - 19 Bq 0.0000 -0.06855939 3.36363989 -0.16594240 - 20 Bq -0.8476 -1.97453411 -2.27270646 -3.64012933 - 21 Bq 0.4238 -2.27013595 -3.19436826 -3.89144921 - 22 Bq 0.4238 -2.76443939 -1.73987237 -3.33658367 - 23 Bq -0.8476 4.26577945 -2.19352999 -0.77355302 - 24 Bq 0.4238 3.95005820 -3.12805189 -0.93783943 - 25 Bq 0.4238 5.23535237 -2.20678956 -0.52910752 - 26 Bq -0.8476 -3.19624960 2.67486518 2.48716423 - 27 Bq 0.4238 -2.88686331 3.62565496 2.50612458 - 28 Bq 0.4238 -4.12404085 2.61821379 2.85604124 - 29 Bq -0.8476 2.00173674 2.21657637 2.62783574 - 30 Bq 0.4238 2.04143631 3.18899690 2.39800302 - 31 Bq 0.4238 2.70915785 2.00363255 3.30178755 + 1 K 19.0000 0.55822332 -0.03837624 0.29975422 Atomic Mass ----------- @@ -11659,77 +11657,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7873957011 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1517820118 1.1146719448 3.2754075591 + 20.0428932470 -1.3778908170 10.7626133679 - Forming initial guess at 23.6s + Forming initial guess at 23.5s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5633419182755375 - Starting SCF solution at 23.6s + Starting SCF solution at 23.5s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5633419182755375 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5633419182755375 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5633419182755375 Final RHF results ------------------ - Total SCF energy = -593.050788931971 - One-electron energy = -811.740115905778 - Two-electron energy = 219.476722674896 - Nuclear repulsion energy = -0.787395701089 + Total SCF energy = -593.039002653204 + One-electron energy = -811.952237896367 + Two-electron energy = 219.476577161439 + Nuclear repulsion energy = -0.563341918276 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5633419182755375 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00422735 0.03104521 0.09122480 - 2 Bq 0.0000 -0.24322736 -2.62760305 -0.48571723 - 3 Bq 0.0000 -0.67250379 -3.24721083 0.10404543 - 4 Bq 0.0000 -0.45980392 -2.96511218 -1.35473646 - 5 Bq 0.0000 2.60476884 -0.13027968 -0.05763279 - 6 Bq 0.0000 3.28290742 -0.23222111 0.61002184 - 7 Bq 0.0000 3.08805200 -0.22906358 -0.87781244 - 8 Bq 0.0000 -0.13002123 0.46421596 -2.59085195 - 9 Bq 0.0000 0.36815810 1.11928381 -3.07944496 - 10 Bq 0.0000 -0.91184717 0.33773407 -3.12822376 - 11 Bq 0.0000 0.13198384 -0.64857167 2.70524802 - 12 Bq 0.0000 0.78315095 -1.28046359 3.00972251 - 13 Bq 0.0000 0.08696281 -0.01614856 3.42220390 - 14 Bq 0.0000 -2.67747897 0.40984750 0.35298083 - 15 Bq 0.0000 -2.98862756 0.71508361 1.20506480 - 16 Bq 0.0000 -3.15807656 0.96045421 -0.26499283 - 17 Bq 0.0000 0.26699566 2.62753120 0.34558721 - 18 Bq 0.0000 0.27692035 2.97337883 1.23798463 - 19 Bq 0.0000 -0.06855939 3.36363989 -0.16594240 - 20 Bq -0.8476 -1.97453411 -2.27270646 -3.64012933 - 21 Bq 0.4238 -2.27013595 -3.19436826 -3.89144921 - 22 Bq 0.4238 -2.76443939 -1.73987237 -3.33658367 - 23 Bq -0.8476 4.26577945 -2.19352999 -0.77355302 - 24 Bq 0.4238 3.95005820 -3.12805189 -0.93783943 - 25 Bq 0.4238 5.23535237 -2.20678956 -0.52910752 - 26 Bq -0.8476 -3.19624960 2.67486518 2.48716423 - 27 Bq 0.4238 -2.88686331 3.62565496 2.50612458 - 28 Bq 0.4238 -4.12404085 2.61821379 2.85604124 - 29 Bq -0.8476 2.00173674 2.21657637 2.62783574 - 30 Bq 0.4238 2.04143631 3.18899690 2.39800302 - 31 Bq 0.4238 2.70915785 2.00363255 3.30178755 + 1 K 19.0000 0.55822332 -0.03837624 0.29975422 Atomic Mass ----------- @@ -11737,13 +11715,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7873957011 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1517820118 1.1146719448 3.2754075591 + 20.0428932470 -1.3778908170 10.7626133679 @@ -11751,44 +11729,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.007989 0.058667 0.172390 -0.002622 -0.001812 -0.002467 - 2 Bq -0.459633 -4.965450 -0.917872 0.000000 0.000000 0.000000 - 3 Bq -1.270848 -6.136339 0.196617 0.000000 0.000000 0.000000 - 4 Bq -0.868903 -5.603250 -2.560081 0.000000 0.000000 0.000000 - 5 Bq 4.922299 -0.246193 -0.108910 0.000000 0.000000 0.000000 - 6 Bq 6.203795 -0.438834 1.152774 0.000000 0.000000 0.000000 - 7 Bq 5.835572 -0.432867 -1.658825 0.000000 0.000000 0.000000 - 8 Bq -0.245704 0.877241 -4.896000 0.000000 0.000000 0.000000 - 9 Bq 0.695718 2.115140 -5.819307 0.000000 0.000000 0.000000 - 10 Bq -1.723141 0.638225 -5.911486 0.000000 0.000000 0.000000 - 11 Bq 0.249413 -1.225623 5.112177 0.000000 0.000000 0.000000 - 12 Bq 1.479941 -2.419725 5.687551 0.000000 0.000000 0.000000 - 13 Bq 0.164336 -0.030516 6.467028 0.000000 0.000000 0.000000 - 14 Bq -5.059702 0.774499 0.667037 0.000000 0.000000 0.000000 - 15 Bq -5.647687 1.351312 2.277242 0.000000 0.000000 0.000000 - 16 Bq -5.967899 1.814995 -0.500764 0.000000 0.000000 0.000000 - 17 Bq 0.504549 4.965314 0.653065 0.000000 0.000000 0.000000 - 18 Bq 0.523304 5.618871 2.339452 0.000000 0.000000 0.000000 - 19 Bq -0.129558 6.356358 -0.313586 0.000000 0.000000 0.000000 - 20 Bq -3.731328 -4.294792 -6.878847 -0.004207 -0.004917 -0.007964 - 21 Bq -4.289935 -6.036481 -7.353773 0.001528 0.002174 0.002684 - 22 Bq -5.224033 -3.287882 -6.305229 0.003066 0.001967 0.003807 - 23 Bq 8.061154 -4.145171 -1.461803 0.008658 -0.004515 -0.001756 - 24 Bq 7.464528 -5.911161 -1.772260 -0.003405 0.002723 0.000887 - 25 Bq 9.893381 -4.170228 -0.999868 -0.003304 0.001412 0.000392 - 26 Bq -6.040036 5.054762 4.700059 -0.006910 0.005718 0.005181 - 27 Bq -5.455381 6.851494 4.735889 0.002432 -0.003031 -0.002035 - 28 Bq -7.793307 4.947707 5.397135 0.002792 -0.001752 -0.001872 - 29 Bq 3.782734 4.188722 4.965889 0.008019 0.008738 0.010140 - 30 Bq 3.857755 6.026330 4.531569 -0.002827 -0.004365 -0.003187 - 31 Bq 5.119566 3.786316 6.239474 -0.003220 -0.002341 -0.003810 + 1 K 1.054889 -0.072521 0.566453 -0.004304 -0.000992 -0.000752 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5633419182755375 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -11799,56 +11744,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00424915 0.03107514 0.09149597 - 2 Bq 0.0000 -0.24308973 -2.62809709 -0.48580224 - 3 Bq 0.0000 -0.67385126 -3.24926724 0.10138580 - 4 Bq 0.0000 -0.46172351 -2.96792817 -1.35350736 - 5 Bq 0.0000 2.60521924 -0.12956793 -0.05742725 - 6 Bq 0.0000 3.28575172 -0.23273305 0.60775211 - 7 Bq 0.0000 3.09118065 -0.22954218 -0.87599363 - 8 Bq 0.0000 -0.13009779 0.46442363 -2.59102685 - 9 Bq 0.0000 0.36571684 1.11957309 -3.08210827 - 10 Bq 0.0000 -0.91079604 0.34013442 -3.13072316 - 11 Bq 0.0000 0.13182667 -0.64881148 2.70581110 - 12 Bq 0.0000 0.78377145 -1.27877449 3.01290961 - 13 Bq 0.0000 0.08944590 -0.01781919 3.42431616 - 14 Bq 0.0000 -2.67807748 0.40960971 0.35292019 - 15 Bq 0.0000 -2.99088013 0.71758846 1.20353096 - 16 Bq 0.0000 -3.15990890 0.96232942 -0.26237088 - 17 Bq 0.0000 0.26664181 2.62782938 0.34504660 - 18 Bq 0.0000 0.27538130 2.97701987 1.23630014 - 19 Bq 0.0000 -0.06913971 3.36658353 -0.16280809 - 20 Bq -0.8476 -1.97462542 -2.27283763 -3.63999599 - 21 Bq 0.4238 -2.27098049 -3.19424682 -3.89136262 - 22 Bq 0.4238 -2.76410970 -1.73935110 -3.33649497 - 23 Bq -0.8476 4.26595009 -2.19422244 -0.77365843 - 24 Bq 0.4238 3.95006292 -3.12865972 -0.93811087 - 25 Bq 0.4238 5.23552936 -2.20769582 -0.52924753 - 26 Bq -0.8476 -3.19580623 2.67496808 2.48688171 - 27 Bq 0.4238 -2.89234951 3.62775661 2.50555147 - 28 Bq 0.4238 -4.12279317 2.61242482 2.85703155 - 29 Bq -0.8476 2.00168873 2.21619351 2.62769006 - 30 Bq 0.4238 2.04162669 3.18859860 2.39783133 - 31 Bq 0.4238 2.70900142 2.00311275 3.30171298 + 1 K 19.0000 0.54834808 -0.05344255 0.30413131 Atomic Mass ----------- @@ -11856,77 +11771,171 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7877656588 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1525647370 1.1157465480 3.2851438321 + 19.6883248496 -1.9188437053 10.9197718148 + + + + Forming initial guess at 23.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5613971614211624 + + Starting SCF solution at 23.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5613971614211624 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5613971614211624 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5613971614211624 + + + Final RHF results + ------------------ + + Total SCF energy = -593.038899986520 + One-electron energy = -811.954087950152 + Two-electron energy = 219.476585125054 + Nuclear repulsion energy = -0.561397161421 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5613971614211624 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.54834808 -0.05344255 0.30413131 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 19.6883248496 -1.9188437053 10.9197718148 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.036228 -0.100992 0.574725 -0.004299 -0.001004 -0.000703 + + Bq nuclear interaction energy = -0.5613971614211624 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.53787791 -0.06851194 0.30855049 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 19.3123956134 -2.4599069986 11.0784416373 Forming initial guess at 23.9s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5593494541840702 Starting SCF solution at 23.9s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5593494541840702 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5593494541840702 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5593494541840702 Final RHF results ------------------ - Total SCF energy = -593.050808447220 - One-electron energy = -811.739765463289 - Two-electron energy = 219.476722674896 - Nuclear repulsion energy = -0.787765658828 + Total SCF energy = -593.038791906330 + One-electron energy = -811.956035415741 + Two-electron energy = 219.476592963595 + Nuclear repulsion energy = -0.559349454184 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5593494541840702 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00424915 0.03107514 0.09149597 - 2 Bq 0.0000 -0.24308973 -2.62809709 -0.48580224 - 3 Bq 0.0000 -0.67385126 -3.24926724 0.10138580 - 4 Bq 0.0000 -0.46172351 -2.96792817 -1.35350736 - 5 Bq 0.0000 2.60521924 -0.12956793 -0.05742725 - 6 Bq 0.0000 3.28575172 -0.23273305 0.60775211 - 7 Bq 0.0000 3.09118065 -0.22954218 -0.87599363 - 8 Bq 0.0000 -0.13009779 0.46442363 -2.59102685 - 9 Bq 0.0000 0.36571684 1.11957309 -3.08210827 - 10 Bq 0.0000 -0.91079604 0.34013442 -3.13072316 - 11 Bq 0.0000 0.13182667 -0.64881148 2.70581110 - 12 Bq 0.0000 0.78377145 -1.27877449 3.01290961 - 13 Bq 0.0000 0.08944590 -0.01781919 3.42431616 - 14 Bq 0.0000 -2.67807748 0.40960971 0.35292019 - 15 Bq 0.0000 -2.99088013 0.71758846 1.20353096 - 16 Bq 0.0000 -3.15990890 0.96232942 -0.26237088 - 17 Bq 0.0000 0.26664181 2.62782938 0.34504660 - 18 Bq 0.0000 0.27538130 2.97701987 1.23630014 - 19 Bq 0.0000 -0.06913971 3.36658353 -0.16280809 - 20 Bq -0.8476 -1.97462542 -2.27283763 -3.63999599 - 21 Bq 0.4238 -2.27098049 -3.19424682 -3.89136262 - 22 Bq 0.4238 -2.76410970 -1.73935110 -3.33649497 - 23 Bq -0.8476 4.26595009 -2.19422244 -0.77365843 - 24 Bq 0.4238 3.95006292 -3.12865972 -0.93811087 - 25 Bq 0.4238 5.23552936 -2.20769582 -0.52924753 - 26 Bq -0.8476 -3.19580623 2.67496808 2.48688171 - 27 Bq 0.4238 -2.89234951 3.62775661 2.50555147 - 28 Bq 0.4238 -4.12279317 2.61242482 2.85703155 - 29 Bq -0.8476 2.00168873 2.21619351 2.62769006 - 30 Bq 0.4238 2.04162669 3.18859860 2.39783133 - 31 Bq 0.4238 2.70900142 2.00311275 3.30171298 + 1 K 19.0000 0.53787791 -0.06851194 0.30855049 Atomic Mass ----------- @@ -11934,13 +11943,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7877656588 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1525647370 1.1157465480 3.2851438321 + 19.3123956134 -2.4599069986 11.0784416373 @@ -11948,44 +11957,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.008030 0.058724 0.172902 -0.002624 -0.001821 -0.002471 - 2 Bq -0.459373 -4.966383 -0.918033 0.000000 0.000000 0.000000 - 3 Bq -1.273394 -6.140225 0.191591 0.000000 0.000000 0.000000 - 4 Bq -0.872531 -5.608571 -2.557758 0.000000 0.000000 0.000000 - 5 Bq 4.923151 -0.244848 -0.108522 0.000000 0.000000 0.000000 - 6 Bq 6.209170 -0.439802 1.148485 0.000000 0.000000 0.000000 - 7 Bq 5.841484 -0.433772 -1.655388 0.000000 0.000000 0.000000 - 8 Bq -0.245849 0.877633 -4.896331 0.000000 0.000000 0.000000 - 9 Bq 0.691105 2.115686 -5.824340 0.000000 0.000000 0.000000 - 10 Bq -1.721155 0.642761 -5.916209 0.000000 0.000000 0.000000 - 11 Bq 0.249116 -1.226076 5.113242 0.000000 0.000000 0.000000 - 12 Bq 1.481113 -2.416533 5.693574 0.000000 0.000000 0.000000 - 13 Bq 0.169028 -0.033673 6.471019 0.000000 0.000000 0.000000 - 14 Bq -5.060833 0.774050 0.666922 0.000000 0.000000 0.000000 - 15 Bq -5.651944 1.356046 2.274344 0.000000 0.000000 0.000000 - 16 Bq -5.971362 1.818539 -0.495809 0.000000 0.000000 0.000000 - 17 Bq 0.503880 4.965877 0.652044 0.000000 0.000000 0.000000 - 18 Bq 0.520395 5.625752 2.336268 0.000000 0.000000 0.000000 - 19 Bq -0.130655 6.361920 -0.307663 0.000000 0.000000 0.000000 - 20 Bq -3.731501 -4.295040 -6.878595 -0.004207 -0.004917 -0.007963 - 21 Bq -4.291531 -6.036251 -7.353609 0.001528 0.002173 0.002684 - 22 Bq -5.223410 -3.286897 -6.305061 0.003066 0.001967 0.003808 - 23 Bq 8.061477 -4.146479 -1.462002 0.008656 -0.004514 -0.001757 - 24 Bq 7.464537 -5.912310 -1.772772 -0.003404 0.002722 0.000888 - 25 Bq 9.893716 -4.171940 -1.000133 -0.003303 0.001412 0.000392 - 26 Bq -6.039198 5.054957 4.699525 -0.006912 0.005720 0.005181 - 27 Bq -5.465748 6.855466 4.734806 0.002431 -0.003025 -0.002030 - 28 Bq -7.790949 4.936767 5.399007 0.002796 -0.001751 -0.001876 - 29 Bq 3.782643 4.187998 4.965614 0.008022 0.008740 0.010142 - 30 Bq 3.858115 6.025578 4.531244 -0.002828 -0.004366 -0.003188 - 31 Bq 5.119270 3.785334 6.239333 -0.003221 -0.002341 -0.003811 + 1 K 1.016442 -0.129469 0.583076 -0.004293 -0.001015 -0.000655 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5593494541840702 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -11996,56 +11972,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00429275 0.03113500 0.09203831 - 2 Bq 0.0000 -0.24281445 -2.62908519 -0.48597227 - 3 Bq 0.0000 -0.67654618 -3.25338008 0.09606652 - 4 Bq 0.0000 -0.46556268 -2.97356013 -1.35104917 - 5 Bq 0.0000 2.60612004 -0.12814443 -0.05701616 - 6 Bq 0.0000 3.29144034 -0.23375694 0.60321266 - 7 Bq 0.0000 3.09743797 -0.23049936 -0.87235603 - 8 Bq 0.0000 -0.13025091 0.46483898 -2.59137667 - 9 Bq 0.0000 0.36083432 1.12015165 -3.08743488 - 10 Bq 0.0000 -0.90869379 0.34493513 -3.13572197 - 11 Bq 0.0000 0.13151233 -0.64929109 2.70693726 - 12 Bq 0.0000 0.78501243 -1.27539627 3.01928380 - 13 Bq 0.0000 0.09441206 -0.02116044 3.42854068 - 14 Bq 0.0000 -2.67927451 0.40913415 0.35279890 - 15 Bq 0.0000 -2.99538527 0.72259817 1.20046327 - 16 Bq 0.0000 -3.16357359 0.96607983 -0.25712699 - 17 Bq 0.0000 0.26593411 2.62842574 0.34396536 - 18 Bq 0.0000 0.27230320 2.98430194 1.23293114 - 19 Bq 0.0000 -0.07030036 3.37247082 -0.15653948 - 20 Bq -0.8476 -1.97480805 -2.27309997 -3.63972930 - 21 Bq 0.4238 -2.27266956 -3.19400395 -3.89118944 - 22 Bq 0.4238 -2.76345030 -1.73830856 -3.33631758 - 23 Bq -0.8476 4.26629138 -2.19560735 -0.77386925 - 24 Bq 0.4238 3.95007237 -3.12987537 -0.93865375 - 25 Bq 0.4238 5.23588336 -2.20950834 -0.52952754 - 26 Bq -0.8476 -3.19491951 2.67517387 2.48631668 - 27 Bq 0.4238 -2.90332191 3.63195990 2.50440526 - 28 Bq 0.4238 -4.12029781 2.60084687 2.85901217 - 29 Bq -0.8476 2.00159270 2.21542780 2.62739872 - 30 Bq 0.4238 2.04200746 3.18780200 2.39748795 - 31 Bq 0.4238 2.70868855 2.00207316 3.30156385 + 1 K 19.0000 0.52684813 -0.08358595 0.31299860 Atomic Mass ----------- @@ -12053,77 +11999,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7885048258 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1541301876 1.1178957545 3.3046163781 + 18.9163734340 -3.0011363418 11.2381503093 - Forming initial guess at 24.2s + Forming initial guess at 24.1s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5572045304755293 - Starting SCF solution at 24.2s + Starting SCF solution at 24.1s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5572045304755293 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5572045304755293 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5572045304755293 Final RHF results ------------------ - Total SCF energy = -593.050847438120 - One-electron energy = -811.739065287200 - Two-electron energy = 219.476722674896 - Nuclear repulsion energy = -0.788504825817 + Total SCF energy = -593.038678714392 + One-electron energy = -811.958074858098 + Two-electron energy = 219.476600674181 + Nuclear repulsion energy = -0.557204530476 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5572045304755293 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00429275 0.03113500 0.09203831 - 2 Bq 0.0000 -0.24281445 -2.62908519 -0.48597227 - 3 Bq 0.0000 -0.67654618 -3.25338008 0.09606652 - 4 Bq 0.0000 -0.46556268 -2.97356013 -1.35104917 - 5 Bq 0.0000 2.60612004 -0.12814443 -0.05701616 - 6 Bq 0.0000 3.29144034 -0.23375694 0.60321266 - 7 Bq 0.0000 3.09743797 -0.23049936 -0.87235603 - 8 Bq 0.0000 -0.13025091 0.46483898 -2.59137667 - 9 Bq 0.0000 0.36083432 1.12015165 -3.08743488 - 10 Bq 0.0000 -0.90869379 0.34493513 -3.13572197 - 11 Bq 0.0000 0.13151233 -0.64929109 2.70693726 - 12 Bq 0.0000 0.78501243 -1.27539627 3.01928380 - 13 Bq 0.0000 0.09441206 -0.02116044 3.42854068 - 14 Bq 0.0000 -2.67927451 0.40913415 0.35279890 - 15 Bq 0.0000 -2.99538527 0.72259817 1.20046327 - 16 Bq 0.0000 -3.16357359 0.96607983 -0.25712699 - 17 Bq 0.0000 0.26593411 2.62842574 0.34396536 - 18 Bq 0.0000 0.27230320 2.98430194 1.23293114 - 19 Bq 0.0000 -0.07030036 3.37247082 -0.15653948 - 20 Bq -0.8476 -1.97480805 -2.27309997 -3.63972930 - 21 Bq 0.4238 -2.27266956 -3.19400395 -3.89118944 - 22 Bq 0.4238 -2.76345030 -1.73830856 -3.33631758 - 23 Bq -0.8476 4.26629138 -2.19560735 -0.77386925 - 24 Bq 0.4238 3.95007237 -3.12987537 -0.93865375 - 25 Bq 0.4238 5.23588336 -2.20950834 -0.52952754 - 26 Bq -0.8476 -3.19491951 2.67517387 2.48631668 - 27 Bq 0.4238 -2.90332191 3.63195990 2.50440526 - 28 Bq 0.4238 -4.12029781 2.60084687 2.85901217 - 29 Bq -0.8476 2.00159270 2.21542780 2.62739872 - 30 Bq 0.4238 2.04200746 3.18780200 2.39748795 - 31 Bq 0.4238 2.70868855 2.00207316 3.30156385 + 1 K 19.0000 0.52684813 -0.08358595 0.31299860 Atomic Mass ----------- @@ -12131,13 +12057,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7885048258 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1541301876 1.1178957545 3.3046163781 + 18.9163734340 -3.0011363418 11.2381503093 @@ -12145,44 +12071,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.008112 0.058837 0.173927 -0.002630 -0.001838 -0.002480 - 2 Bq -0.458853 -4.968251 -0.918354 0.000000 0.000000 0.000000 - 3 Bq -1.278487 -6.147997 0.181539 0.000000 0.000000 0.000000 - 4 Bq -0.879786 -5.619214 -2.553113 0.000000 0.000000 0.000000 - 5 Bq 4.924853 -0.242158 -0.107745 0.000000 0.000000 0.000000 - 6 Bq 6.219920 -0.441737 1.139907 0.000000 0.000000 0.000000 - 7 Bq 5.853309 -0.435581 -1.648514 0.000000 0.000000 0.000000 - 8 Bq -0.246139 0.878418 -4.896992 0.000000 0.000000 0.000000 - 9 Bq 0.681878 2.116780 -5.834406 0.000000 0.000000 0.000000 - 10 Bq -1.717182 0.651833 -5.925655 0.000000 0.000000 0.000000 - 11 Bq 0.248522 -1.226982 5.115370 0.000000 0.000000 0.000000 - 12 Bq 1.483458 -2.410149 5.705619 0.000000 0.000000 0.000000 - 13 Bq 0.178413 -0.039987 6.479002 0.000000 0.000000 0.000000 - 14 Bq -5.063095 0.773151 0.666693 0.000000 0.000000 0.000000 - 15 Bq -5.660457 1.365513 2.268547 0.000000 0.000000 0.000000 - 16 Bq -5.978287 1.825626 -0.485900 0.000000 0.000000 0.000000 - 17 Bq 0.502543 4.967004 0.650000 0.000000 0.000000 0.000000 - 18 Bq 0.514578 5.639513 2.329902 0.000000 0.000000 0.000000 - 19 Bq -0.132848 6.373046 -0.295817 0.000000 0.000000 0.000000 - 20 Bq -3.731846 -4.295536 -6.878091 -0.004206 -0.004916 -0.007962 - 21 Bq -4.294723 -6.035792 -7.353282 0.001529 0.002172 0.002683 - 22 Bq -5.222164 -3.284927 -6.304726 0.003067 0.001966 0.003810 - 23 Bq 8.062122 -4.149096 -1.462401 0.008651 -0.004514 -0.001757 - 24 Bq 7.464554 -5.914607 -1.773798 -0.003402 0.002722 0.000888 - 25 Bq 9.894385 -4.175365 -1.000662 -0.003301 0.001413 0.000392 - 26 Bq -6.037522 5.055346 4.698457 -0.006914 0.005725 0.005182 - 27 Bq -5.486483 6.863409 4.732640 0.002429 -0.003014 -0.002019 - 28 Bq -7.786234 4.914888 5.402750 0.002804 -0.001749 -0.001883 - 29 Bq 3.782462 4.186551 4.965064 0.008028 0.008744 0.010147 - 30 Bq 3.858835 6.024072 4.530595 -0.002830 -0.004368 -0.003188 - 31 Bq 5.118679 3.783370 6.239051 -0.003223 -0.002341 -0.003813 + 1 K 0.995599 -0.157955 0.591482 -0.004287 -0.001026 -0.000607 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5572045304755293 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -12193,56 +12086,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00437995 0.03125472 0.09312298 - 2 Bq 0.0000 -0.24226390 -2.63106137 -0.48631233 - 3 Bq 0.0000 -0.68193604 -3.26160575 0.08542797 - 4 Bq 0.0000 -0.47324103 -2.98482406 -1.34613277 - 5 Bq 0.0000 2.60792163 -0.12529743 -0.05619397 - 6 Bq 0.0000 3.30281757 -0.23580472 0.59413376 - 7 Bq 0.0000 3.10995259 -0.23241372 -0.86508081 - 8 Bq 0.0000 -0.13055715 0.46566969 -2.59207629 - 9 Bq 0.0000 0.35106927 1.12130877 -3.09808811 - 10 Bq 0.0000 -0.90448928 0.35453656 -3.14571958 - 11 Bq 0.0000 0.13088366 -0.65025031 2.70918958 - 12 Bq 0.0000 0.78749440 -1.26863985 3.03203220 - 13 Bq 0.0000 0.10434440 -0.02784295 3.43698973 - 14 Bq 0.0000 -2.68166856 0.40818302 0.35255632 - 15 Bq 0.0000 -3.00439554 0.73261759 1.19432790 - 16 Bq 0.0000 -3.17090296 0.97358065 -0.24663920 - 17 Bq 0.0000 0.26451872 2.62961846 0.34180289 - 18 Bq 0.0000 0.26614700 2.99886609 1.22619315 - 19 Bq 0.0000 -0.07262165 3.38424538 -0.14400224 - 20 Bq -0.8476 -1.97517331 -2.27362465 -3.63919592 - 21 Bq 0.4238 -2.27604770 -3.19351822 -3.89084307 - 22 Bq 0.4238 -2.76213151 -1.73622348 -3.33596278 - 23 Bq -0.8476 4.26697397 -2.19837717 -0.77429088 - 24 Bq 0.4238 3.95009127 -3.13230668 -0.93973950 - 25 Bq 0.4238 5.23659136 -2.21313339 -0.53008758 - 26 Bq -0.8476 -3.19314607 2.67558545 2.48518662 - 27 Bq 0.4238 -2.92526672 3.64036650 2.50211285 - 28 Bq 0.4238 -4.11530708 2.57769097 2.86297341 - 29 Bq -0.8476 2.00140065 2.21389638 2.62681602 - 30 Bq 0.4238 2.04276899 3.18620881 2.39680119 - 31 Bq 0.4238 2.70806280 1.99999399 3.30126559 + 1 K 19.0000 0.51529385 -0.09866569 0.31746221 Atomic Mass ----------- @@ -12250,77 +12113,171 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7899801894 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1572610886 1.1221941674 3.3435614700 + 18.5015194485 -3.5425711784 11.3984153599 + + + + Forming initial guess at 24.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5549681403901425 + + Starting SCF solution at 24.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5549681403901425 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5549681403901425 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5549681403901425 + + + Final RHF results + ------------------ + + Total SCF energy = -593.038560713332 + One-electron energy = -811.960200827387 + Two-electron energy = 219.476608254445 + Nuclear repulsion energy = -0.554968140390 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5549681403901425 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.51529385 -0.09866569 0.31746221 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 18.5015194485 -3.5425711784 11.3984153599 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.973764 -0.186451 0.599917 -0.004281 -0.001036 -0.000560 + + Bq nuclear interaction energy = -0.5549681403901425 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.50324962 -0.11375176 0.32192770 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 18.0690736496 -4.0842334965 11.5587477815 Forming initial guess at 24.5s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5526460654264340 Starting SCF solution at 24.5s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5526460654264340 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5526460654264340 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5526460654264340 Final RHF results ------------------ - Total SCF energy = -593.050925266713 - One-electron energy = -811.737663753282 - Two-electron energy = 219.476718675965 - Nuclear repulsion energy = -0.789980189396 + Total SCF energy = -593.038438207424 + One-electron energy = -811.962407843610 + Two-electron energy = 219.476615701613 + Nuclear repulsion energy = -0.552646065426 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5526460654264340 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00437995 0.03125472 0.09312298 - 2 Bq 0.0000 -0.24226390 -2.63106137 -0.48631233 - 3 Bq 0.0000 -0.68193604 -3.26160575 0.08542797 - 4 Bq 0.0000 -0.47324103 -2.98482406 -1.34613277 - 5 Bq 0.0000 2.60792163 -0.12529743 -0.05619397 - 6 Bq 0.0000 3.30281757 -0.23580472 0.59413376 - 7 Bq 0.0000 3.10995259 -0.23241372 -0.86508081 - 8 Bq 0.0000 -0.13055715 0.46566969 -2.59207629 - 9 Bq 0.0000 0.35106927 1.12130877 -3.09808811 - 10 Bq 0.0000 -0.90448928 0.35453656 -3.14571958 - 11 Bq 0.0000 0.13088366 -0.65025031 2.70918958 - 12 Bq 0.0000 0.78749440 -1.26863985 3.03203220 - 13 Bq 0.0000 0.10434440 -0.02784295 3.43698973 - 14 Bq 0.0000 -2.68166856 0.40818302 0.35255632 - 15 Bq 0.0000 -3.00439554 0.73261759 1.19432790 - 16 Bq 0.0000 -3.17090296 0.97358065 -0.24663920 - 17 Bq 0.0000 0.26451872 2.62961846 0.34180289 - 18 Bq 0.0000 0.26614700 2.99886609 1.22619315 - 19 Bq 0.0000 -0.07262165 3.38424538 -0.14400224 - 20 Bq -0.8476 -1.97517331 -2.27362465 -3.63919592 - 21 Bq 0.4238 -2.27604770 -3.19351822 -3.89084307 - 22 Bq 0.4238 -2.76213151 -1.73622348 -3.33596278 - 23 Bq -0.8476 4.26697397 -2.19837717 -0.77429088 - 24 Bq 0.4238 3.95009127 -3.13230668 -0.93973950 - 25 Bq 0.4238 5.23659136 -2.21313339 -0.53008758 - 26 Bq -0.8476 -3.19314607 2.67558545 2.48518662 - 27 Bq 0.4238 -2.92526672 3.64036650 2.50211285 - 28 Bq 0.4238 -4.11530708 2.57769097 2.86297341 - 29 Bq -0.8476 2.00140065 2.21389638 2.62681602 - 30 Bq 0.4238 2.04276899 3.18620881 2.39680119 - 31 Bq 0.4238 2.70806280 1.99999399 3.30126559 + 1 K 19.0000 0.50324962 -0.11375176 0.32192770 Atomic Mass ----------- @@ -12328,13 +12285,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7899801894 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1572610886 1.1221941674 3.3435614700 + 18.0690736496 -4.0842334965 11.5587477815 @@ -12342,44 +12299,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.008277 0.059063 0.175977 -0.002640 -0.001873 -0.002499 - 2 Bq -0.457812 -4.971985 -0.918997 0.000000 0.000000 0.000000 - 3 Bq -1.288672 -6.163541 0.161435 0.000000 0.000000 0.000000 - 4 Bq -0.894296 -5.640500 -2.543822 0.000000 0.000000 0.000000 - 5 Bq 4.928257 -0.236778 -0.106191 0.000000 0.000000 0.000000 - 6 Bq 6.241420 -0.445606 1.122750 0.000000 0.000000 0.000000 - 7 Bq 5.876958 -0.439198 -1.634766 0.000000 0.000000 0.000000 - 8 Bq -0.246717 0.879988 -4.898314 0.000000 0.000000 0.000000 - 9 Bq 0.663425 2.118966 -5.854538 0.000000 0.000000 0.000000 - 10 Bq -1.709237 0.669977 -5.944548 0.000000 0.000000 0.000000 - 11 Bq 0.247334 -1.228795 5.119626 0.000000 0.000000 0.000000 - 12 Bq 1.488149 -2.397382 5.729710 0.000000 0.000000 0.000000 - 13 Bq 0.197182 -0.052616 6.494969 0.000000 0.000000 0.000000 - 14 Bq -5.067619 0.771354 0.666235 0.000000 0.000000 0.000000 - 15 Bq -5.677484 1.384447 2.256952 0.000000 0.000000 0.000000 - 16 Bq -5.992138 1.839801 -0.466081 0.000000 0.000000 0.000000 - 17 Bq 0.499868 4.969258 0.645914 0.000000 0.000000 0.000000 - 18 Bq 0.502945 5.667035 2.317169 0.000000 0.000000 0.000000 - 19 Bq -0.137235 6.395296 -0.272125 0.000000 0.000000 0.000000 - 20 Bq -3.732536 -4.296528 -6.877083 -0.004204 -0.004915 -0.007959 - 21 Bq -4.301106 -6.034874 -7.352627 0.001529 0.002170 0.002681 - 22 Bq -5.219672 -3.280987 -6.304056 0.003067 0.001965 0.003813 - 23 Bq 8.063412 -4.154330 -1.463198 0.008640 -0.004514 -0.001758 - 24 Bq 7.464590 -5.919201 -1.775850 -0.003398 0.002721 0.000889 - 25 Bq 9.895723 -4.182216 -1.001720 -0.003297 0.001413 0.000393 - 26 Bq -6.034171 5.056123 4.696322 -0.006920 0.005733 0.005185 - 27 Bq -5.527953 6.879295 4.728308 0.002424 -0.002993 -0.001997 - 28 Bq -7.776803 4.871130 5.410235 0.002820 -0.001746 -0.001898 - 29 Bq 3.782099 4.183658 4.963962 0.008041 0.008751 0.010157 - 30 Bq 3.860274 6.021062 4.529298 -0.002835 -0.004371 -0.003190 - 31 Bq 5.117497 3.779441 6.238487 -0.003227 -0.002342 -0.003817 + 1 K 0.951004 -0.214960 0.608355 -0.004274 -0.001045 -0.000514 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5526460654264340 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -12390,56 +12314,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00455435 0.03149415 0.09529234 - 2 Bq 0.0000 -0.24116279 -2.63501374 -0.48699244 - 3 Bq 0.0000 -0.69271574 -3.27805710 0.06415088 - 4 Bq 0.0000 -0.48859772 -3.00735192 -1.33629997 - 5 Bq 0.0000 2.61152483 -0.11960344 -0.05454961 - 6 Bq 0.0000 3.32557204 -0.23990028 0.57597595 - 7 Bq 0.0000 3.13498185 -0.23624244 -0.85053039 - 8 Bq 0.0000 -0.13116963 0.46733109 -2.59347554 - 9 Bq 0.0000 0.33153917 1.12362302 -3.11939457 - 10 Bq 0.0000 -0.89608027 0.37373940 -3.16571481 - 11 Bq 0.0000 0.12962632 -0.65216875 2.71369422 - 12 Bq 0.0000 0.79245834 -1.25512700 3.05752899 - 13 Bq 0.0000 0.12420907 -0.04120796 3.45388782 - 14 Bq 0.0000 -2.68645666 0.40628076 0.35207115 - 15 Bq 0.0000 -3.02241609 0.75265644 1.18205715 - 16 Bq 0.0000 -3.18556171 0.98858230 -0.22566363 - 17 Bq 0.0000 0.26168793 2.63200390 0.33747795 - 18 Bq 0.0000 0.25383460 3.02799439 1.21271717 - 19 Bq 0.0000 -0.07726424 3.40779451 -0.11892777 - 20 Bq -0.8476 -1.97590383 -2.27467401 -3.63812916 - 21 Bq 0.4238 -2.28280398 -3.19254675 -3.89015032 - 22 Bq 0.4238 -2.75949394 -1.73205333 -3.33525319 - 23 Bq -0.8476 4.26833913 -2.20391680 -0.77513415 - 24 Bq 0.4238 3.95012907 -3.13716930 -0.94191101 - 25 Bq 0.4238 5.23800735 -2.22038349 -0.53120764 - 26 Bq -0.8476 -3.18959917 2.67640861 2.48292650 - 27 Bq 0.4238 -2.96915632 3.65717968 2.49752801 - 28 Bq 0.4238 -4.10532564 2.53137918 2.87089588 - 29 Bq -0.8476 2.00101655 2.21083354 2.62565062 - 30 Bq 0.4238 2.04429206 3.18302242 2.39542767 - 31 Bq 0.4238 2.70681131 1.99583563 3.30066906 + 1 K 19.0000 0.49074904 -0.12884427 0.32638135 Atomic Mass ----------- @@ -12447,77 +12341,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7929192418 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1635228908 1.1307909934 3.4214516539 + 17.6202429851 -4.6261270370 11.7186550014 - Forming initial guess at 24.8s + Forming initial guess at 24.7s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5502441224519061 - Starting SCF solution at 24.8s + Starting SCF solution at 24.7s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5502441224519061 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5502441224519061 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5502441224519061 Final RHF results ------------------ - Total SCF energy = -593.051080310812 - One-electron energy = -811.734870762608 - Two-electron energy = 219.476709693571 - Nuclear repulsion energy = -0.792919241775 + Total SCF energy = -593.038311502835 + One-electron energy = -811.964690393448 + Two-electron energy = 219.476623013064 + Nuclear repulsion energy = -0.550244122452 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5502441224519061 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00455435 0.03149415 0.09529234 - 2 Bq 0.0000 -0.24116279 -2.63501374 -0.48699244 - 3 Bq 0.0000 -0.69271574 -3.27805710 0.06415088 - 4 Bq 0.0000 -0.48859772 -3.00735192 -1.33629997 - 5 Bq 0.0000 2.61152483 -0.11960344 -0.05454961 - 6 Bq 0.0000 3.32557204 -0.23990028 0.57597595 - 7 Bq 0.0000 3.13498185 -0.23624244 -0.85053039 - 8 Bq 0.0000 -0.13116963 0.46733109 -2.59347554 - 9 Bq 0.0000 0.33153917 1.12362302 -3.11939457 - 10 Bq 0.0000 -0.89608027 0.37373940 -3.16571481 - 11 Bq 0.0000 0.12962632 -0.65216875 2.71369422 - 12 Bq 0.0000 0.79245834 -1.25512700 3.05752899 - 13 Bq 0.0000 0.12420907 -0.04120796 3.45388782 - 14 Bq 0.0000 -2.68645666 0.40628076 0.35207115 - 15 Bq 0.0000 -3.02241609 0.75265644 1.18205715 - 16 Bq 0.0000 -3.18556171 0.98858230 -0.22566363 - 17 Bq 0.0000 0.26168793 2.63200390 0.33747795 - 18 Bq 0.0000 0.25383460 3.02799439 1.21271717 - 19 Bq 0.0000 -0.07726424 3.40779451 -0.11892777 - 20 Bq -0.8476 -1.97590383 -2.27467401 -3.63812916 - 21 Bq 0.4238 -2.28280398 -3.19254675 -3.89015032 - 22 Bq 0.4238 -2.75949394 -1.73205333 -3.33525319 - 23 Bq -0.8476 4.26833913 -2.20391680 -0.77513415 - 24 Bq 0.4238 3.95012907 -3.13716930 -0.94191101 - 25 Bq 0.4238 5.23800735 -2.22038349 -0.53120764 - 26 Bq -0.8476 -3.18959917 2.67640861 2.48292650 - 27 Bq 0.4238 -2.96915632 3.65717968 2.49752801 - 28 Bq 0.4238 -4.10532564 2.53137918 2.87089588 - 29 Bq -0.8476 2.00101655 2.21083354 2.62565062 - 30 Bq 0.4238 2.04429206 3.18302242 2.39542767 - 31 Bq 0.4238 2.70681131 1.99583563 3.30066906 + 1 K 19.0000 0.49074904 -0.12884427 0.32638135 Atomic Mass ----------- @@ -12525,13 +12399,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7929192418 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1635228908 1.1307909934 3.4214516539 + 17.6202429851 -4.6261270370 11.7186550014 @@ -12539,44 +12413,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.008606 0.059515 0.180076 -0.002660 -0.001944 -0.002535 - 2 Bq -0.455732 -4.979454 -0.920282 0.000000 0.000000 0.000000 - 3 Bq -1.309043 -6.194630 0.121228 0.000000 0.000000 0.000000 - 4 Bq -0.923316 -5.683071 -2.525241 0.000000 0.000000 0.000000 - 5 Bq 4.935066 -0.226018 -0.103084 0.000000 0.000000 0.000000 - 6 Bq 6.284420 -0.453346 1.088437 0.000000 0.000000 0.000000 - 7 Bq 5.924257 -0.446433 -1.607269 0.000000 0.000000 0.000000 - 8 Bq -0.247875 0.883128 -4.900958 0.000000 0.000000 0.000000 - 9 Bq 0.626518 2.123340 -5.894801 0.000000 0.000000 0.000000 - 10 Bq -1.693346 0.706265 -5.982334 0.000000 0.000000 0.000000 - 11 Bq 0.244958 -1.232420 5.128138 0.000000 0.000000 0.000000 - 12 Bq 1.497529 -2.371846 5.777892 0.000000 0.000000 0.000000 - 13 Bq 0.234721 -0.077872 6.526902 0.000000 0.000000 0.000000 - 14 Bq -5.076667 0.767759 0.665318 0.000000 0.000000 0.000000 - 15 Bq -5.711538 1.422314 2.233764 0.000000 0.000000 0.000000 - 16 Bq -6.019839 1.868150 -0.426442 0.000000 0.000000 0.000000 - 17 Bq 0.494518 4.973766 0.637741 0.000000 0.000000 0.000000 - 18 Bq 0.479678 5.722080 2.291703 0.000000 0.000000 0.000000 - 19 Bq -0.146008 6.439798 -0.224741 0.000000 0.000000 0.000000 - 20 Bq -3.733917 -4.298511 -6.875067 -0.004201 -0.004913 -0.007953 - 21 Bq -4.313874 -6.033039 -7.351318 0.001531 0.002166 0.002677 - 22 Bq -5.214687 -3.273106 -6.302715 0.003068 0.001964 0.003819 - 23 Bq 8.065991 -4.164799 -1.464791 0.008619 -0.004513 -0.001759 - 24 Bq 7.464662 -5.928390 -1.779954 -0.003390 0.002719 0.000890 - 25 Bq 9.898399 -4.195916 -1.003837 -0.003290 0.001414 0.000394 - 26 Bq -6.027468 5.057679 4.692051 -0.006931 0.005750 0.005189 - 27 Bq -5.610892 6.911067 4.719644 0.002415 -0.002951 -0.001954 - 28 Bq -7.757941 4.783613 5.425207 0.002853 -0.001738 -0.001929 - 29 Bq 3.781373 4.177870 4.961760 0.008066 0.008766 0.010176 - 30 Bq 3.863152 6.015040 4.526702 -0.002844 -0.004376 -0.003192 - 31 Bq 5.115132 3.771582 6.237360 -0.003235 -0.002343 -0.003825 + 1 K 0.927381 -0.243480 0.616771 -0.004268 -0.001054 -0.000468 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5502441224519061 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -12587,56 +12428,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00441605 0.03130429 0.09357209 - 2 Bq 0.0000 -0.24208893 -2.63195825 -0.48647624 - 3 Bq 0.0000 -0.68360801 -3.26420297 0.08024816 - 4 Bq 0.0000 -0.47613879 -2.98904812 -1.34295536 - 5 Bq 0.0000 2.60877023 -0.12413611 -0.05586000 - 6 Bq 0.0000 3.30653485 -0.23650453 0.58938950 - 7 Bq 0.0000 3.11449827 -0.23307721 -0.86098110 - 8 Bq 0.0000 -0.13070720 0.46605919 -2.59245326 - 9 Bq 0.0000 0.34634109 1.12089154 -3.10183381 - 10 Bq 0.0000 -0.90169432 0.35868523 -3.14913871 - 11 Bq 0.0000 0.13067265 -0.65064697 2.71020596 - 12 Bq 0.0000 0.78767716 -1.26501901 3.03691851 - 13 Bq 0.0000 0.10851936 -0.03144113 3.43954975 - 14 Bq 0.0000 -2.68273319 0.40786847 0.35247519 - 15 Bq 0.0000 -3.00767841 0.73632843 1.19055257 - 16 Bq 0.0000 -3.17322058 0.97586584 -0.24136832 - 17 Bq 0.0000 0.26388695 2.63025342 0.34093546 - 18 Bq 0.0000 0.26357829 3.00428727 1.22181437 - 19 Bq 0.0000 -0.07283716 3.38748973 -0.13766567 - 20 Bq -0.8476 -1.97532784 -2.27384314 -3.63897494 - 21 Bq 0.4238 -2.27742725 -3.19328549 -3.89069253 - 22 Bq 0.4238 -2.76155235 -1.73537192 -3.33582517 - 23 Bq -0.8476 4.26725717 -2.19952492 -0.77446539 - 24 Bq 0.4238 3.95009600 -3.13330460 -0.94018905 - 25 Bq 0.4238 5.23687832 -2.21462842 -0.53032049 - 26 Bq -0.8476 -3.19246465 2.67584459 2.48475382 - 27 Bq 0.4238 -2.93523415 3.64205352 2.50124258 - 28 Bq 0.4238 -4.11152024 2.56848876 2.86397753 - 29 Bq -0.8476 2.00132158 2.21326283 2.62657500 - 30 Bq 0.4238 2.04308145 3.18554312 2.39651599 - 31 Bq 0.4238 2.70779942 1.99913082 3.30113898 + 1 K 19.0000 0.47782455 -0.14394281 0.33080940 Atomic Mass ----------- @@ -12644,77 +12455,171 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7902362488 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1585574271 1.1239739100 3.3596865465 + 17.1561918939 -5.1682368365 11.8776434381 + + + + Forming initial guess at 24.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5477681044527607 + + Starting SCF solution at 24.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5477681044527607 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5477681044527607 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5477681044527607 + + + Final RHF results + ------------------ + + Total SCF energy = -593.038180904457 + One-electron energy = -811.967042986333 + Two-electron energy = 219.476630186329 + Nuclear repulsion energy = -0.547768104453 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5477681044527607 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.47782455 -0.14394281 0.33080940 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 17.1561918939 -5.1682368365 11.8776434381 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.902957 -0.272012 0.625139 -0.004260 -0.001062 -0.000423 + + Bq nuclear interaction energy = -0.5477681044527607 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.46450720 -0.15904642 0.33519816 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 16.6780350756 -5.7105290912 12.0352206945 Forming initial guess at 25.1s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5452234792255184 Starting SCF solution at 25.1s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5452234792255184 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5452234792255184 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5452234792255184 Final RHF results ------------------ - Total SCF energy = -593.050938815330 - One-electron energy = -811.737423061245 - Two-electron energy = 219.476720494717 - Nuclear repulsion energy = -0.790236248802 + Total SCF energy = -593.038046700068 + One-electron energy = -811.969460440055 + Two-electron energy = 219.476637219213 + Nuclear repulsion energy = -0.545223479226 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5452234792255184 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00441605 0.03130429 0.09357209 - 2 Bq 0.0000 -0.24208893 -2.63195825 -0.48647624 - 3 Bq 0.0000 -0.68360801 -3.26420297 0.08024816 - 4 Bq 0.0000 -0.47613879 -2.98904812 -1.34295536 - 5 Bq 0.0000 2.60877023 -0.12413611 -0.05586000 - 6 Bq 0.0000 3.30653485 -0.23650453 0.58938950 - 7 Bq 0.0000 3.11449827 -0.23307721 -0.86098110 - 8 Bq 0.0000 -0.13070720 0.46605919 -2.59245326 - 9 Bq 0.0000 0.34634109 1.12089154 -3.10183381 - 10 Bq 0.0000 -0.90169432 0.35868523 -3.14913871 - 11 Bq 0.0000 0.13067265 -0.65064697 2.71020596 - 12 Bq 0.0000 0.78767716 -1.26501901 3.03691851 - 13 Bq 0.0000 0.10851936 -0.03144113 3.43954975 - 14 Bq 0.0000 -2.68273319 0.40786847 0.35247519 - 15 Bq 0.0000 -3.00767841 0.73632843 1.19055257 - 16 Bq 0.0000 -3.17322058 0.97586584 -0.24136832 - 17 Bq 0.0000 0.26388695 2.63025342 0.34093546 - 18 Bq 0.0000 0.26357829 3.00428727 1.22181437 - 19 Bq 0.0000 -0.07283716 3.38748973 -0.13766567 - 20 Bq -0.8476 -1.97532784 -2.27384314 -3.63897494 - 21 Bq 0.4238 -2.27742725 -3.19328549 -3.89069253 - 22 Bq 0.4238 -2.76155235 -1.73537192 -3.33582517 - 23 Bq -0.8476 4.26725717 -2.19952492 -0.77446539 - 24 Bq 0.4238 3.95009600 -3.13330460 -0.94018905 - 25 Bq 0.4238 5.23687832 -2.21462842 -0.53032049 - 26 Bq -0.8476 -3.19246465 2.67584459 2.48475382 - 27 Bq 0.4238 -2.93523415 3.64205352 2.50124258 - 28 Bq 0.4238 -4.11152024 2.56848876 2.86397753 - 29 Bq -0.8476 2.00132158 2.21326283 2.62657500 - 30 Bq 0.4238 2.04308145 3.18554312 2.39651599 - 31 Bq 0.4238 2.70779942 1.99913082 3.30113898 + 1 K 19.0000 0.46450720 -0.15904642 0.33519816 Atomic Mass ----------- @@ -12722,13 +12627,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7902362488 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1585574271 1.1239739100 3.3596865465 + 16.6780350756 -5.7105290912 12.0352206945 @@ -12736,44 +12641,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.008345 0.059157 0.176826 -0.002647 -0.001887 -0.002504 - 2 Bq -0.457482 -4.973680 -0.919307 0.000000 0.000000 0.000000 - 3 Bq -1.291832 -6.168449 0.151647 0.000000 0.000000 0.000000 - 4 Bq -0.899772 -5.648482 -2.537818 0.000000 0.000000 0.000000 - 5 Bq 4.929861 -0.234583 -0.105560 0.000000 0.000000 0.000000 - 6 Bq 6.248445 -0.446929 1.113785 0.000000 0.000000 0.000000 - 7 Bq 5.885548 -0.440452 -1.627018 0.000000 0.000000 0.000000 - 8 Bq -0.247001 0.880724 -4.899026 0.000000 0.000000 0.000000 - 9 Bq 0.654490 2.118178 -5.861616 0.000000 0.000000 0.000000 - 10 Bq -1.703955 0.677817 -5.951009 0.000000 0.000000 0.000000 - 11 Bq 0.246936 -1.229544 5.121547 0.000000 0.000000 0.000000 - 12 Bq 1.488494 -2.390539 5.738944 0.000000 0.000000 0.000000 - 13 Bq 0.205072 -0.059415 6.499807 0.000000 0.000000 0.000000 - 14 Bq -5.069631 0.770760 0.666082 0.000000 0.000000 0.000000 - 15 Bq -5.683688 1.391459 2.249818 0.000000 0.000000 0.000000 - 16 Bq -5.996517 1.844119 -0.456120 0.000000 0.000000 0.000000 - 17 Bq 0.498674 4.970458 0.644275 0.000000 0.000000 0.000000 - 18 Bq 0.498091 5.677280 2.308894 0.000000 0.000000 0.000000 - 19 Bq -0.137642 6.401427 -0.260150 0.000000 0.000000 0.000000 - 20 Bq -3.732828 -4.296940 -6.876666 -0.004204 -0.004915 -0.007957 - 21 Bq -4.303713 -6.034435 -7.352343 0.001530 0.002169 0.002680 - 22 Bq -5.218577 -3.279377 -6.303796 0.003067 0.001965 0.003814 - 23 Bq 8.063947 -4.156499 -1.463527 0.008636 -0.004514 -0.001758 - 24 Bq 7.464599 -5.921087 -1.776700 -0.003397 0.002720 0.000889 - 25 Bq 9.896265 -4.185041 -1.002160 -0.003296 0.001413 0.000393 - 26 Bq -6.032883 5.056613 4.695504 -0.006922 0.005736 0.005185 - 27 Bq -5.546788 6.882483 4.726663 0.002424 -0.002984 -0.001989 - 28 Bq -7.769647 4.853740 5.412133 0.002828 -0.001746 -0.001906 - 29 Bq 3.781949 4.182460 4.963507 0.008046 0.008754 0.010161 - 30 Bq 3.860864 6.019804 4.528759 -0.002837 -0.004372 -0.003190 - 31 Bq 5.116999 3.777809 6.238248 -0.003229 -0.002342 -0.003818 + 1 K 0.877791 -0.300554 0.633433 -0.004253 -0.001069 -0.000379 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5452234792255184 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -12784,56 +12656,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00443525 0.03133296 0.09383175 - 2 Bq 0.0000 -0.24227250 -2.63288870 -0.48669218 - 3 Bq 0.0000 -0.68296400 -3.26324918 0.08272370 - 4 Bq 0.0000 -0.47489282 -2.98729670 -1.34464386 - 5 Bq 0.0000 2.60977844 -0.12356867 -0.05574218 - 6 Bq 0.0000 3.30522070 -0.23617475 0.59193594 - 7 Bq 0.0000 3.11237331 -0.23269660 -0.86276120 - 8 Bq 0.0000 -0.13091974 0.46651714 -2.59312631 - 9 Bq 0.0000 0.34865208 1.12124945 -3.10020862 - 10 Bq 0.0000 -0.90310824 0.35674799 -3.14762540 - 11 Bq 0.0000 0.13081784 -0.65087345 2.71123371 - 12 Bq 0.0000 0.78779710 -1.26682175 3.03493748 - 13 Bq 0.0000 0.10667248 -0.02964957 3.43876216 - 14 Bq 0.0000 -2.68370287 0.40808139 0.35253655 - 15 Bq 0.0000 -3.00614854 0.73451894 1.19233291 - 16 Bq 0.0000 -3.17225878 0.97485848 -0.24401466 - 17 Bq 0.0000 0.26336072 2.63118984 0.34064968 - 18 Bq 0.0000 0.26480182 3.00132585 1.22311324 - 19 Bq 0.0000 -0.07302011 3.38649749 -0.14117495 - 20 Bq -0.8476 -1.97541715 -2.27397286 -3.63884921 - 21 Bq 0.4238 -2.27823589 -3.19316624 -3.89062172 - 22 Bq 0.4238 -2.76123460 -1.73488066 -3.33573964 - 23 Bq -0.8476 4.26741134 -2.20017417 -0.77456300 - 24 Bq 0.4238 3.95009938 -3.13387490 -0.94044464 - 25 Bq 0.4238 5.23703849 -2.21547271 -0.53045307 - 26 Bq -0.8476 -3.19206076 2.67595357 2.48449066 - 27 Bq 0.4238 -2.94049676 3.64381665 2.50060883 - 28 Bq 0.4238 -4.11011659 2.56313228 2.86492055 - 29 Bq -0.8476 2.00127201 2.21289862 2.62643482 - 30 Bq 0.4238 2.04325518 3.18516461 2.39635481 - 31 Bq 0.4238 2.70764667 1.99863594 3.30106563 + 1 K 19.0000 0.45082649 -0.17415366 0.33953398 Atomic Mass ----------- @@ -12841,77 +12683,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7905393981 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1592467104 1.1250035193 3.3690097193 + 16.1868323064 -6.2529512117 12.1908974431 Forming initial guess at 25.4s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5426158740644607 Starting SCF solution at 25.4s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5426158740644607 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5426158740644607 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5426158740644607 Final RHF results ------------------ - Total SCF energy = -593.050954812207 - One-electron energy = -811.737135908836 - Two-electron energy = 219.476720494717 - Nuclear repulsion energy = -0.790539398089 + Total SCF energy = -593.037909185900 + One-electron energy = -811.971937421459 + Two-electron energy = 219.476644109623 + Nuclear repulsion energy = -0.542615874064 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5426158740644607 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00443525 0.03133296 0.09383175 - 2 Bq 0.0000 -0.24227250 -2.63288870 -0.48669218 - 3 Bq 0.0000 -0.68296400 -3.26324918 0.08272370 - 4 Bq 0.0000 -0.47489282 -2.98729670 -1.34464386 - 5 Bq 0.0000 2.60977844 -0.12356867 -0.05574218 - 6 Bq 0.0000 3.30522070 -0.23617475 0.59193594 - 7 Bq 0.0000 3.11237331 -0.23269660 -0.86276120 - 8 Bq 0.0000 -0.13091974 0.46651714 -2.59312631 - 9 Bq 0.0000 0.34865208 1.12124945 -3.10020862 - 10 Bq 0.0000 -0.90310824 0.35674799 -3.14762540 - 11 Bq 0.0000 0.13081784 -0.65087345 2.71123371 - 12 Bq 0.0000 0.78779710 -1.26682175 3.03493748 - 13 Bq 0.0000 0.10667248 -0.02964957 3.43876216 - 14 Bq 0.0000 -2.68370287 0.40808139 0.35253655 - 15 Bq 0.0000 -3.00614854 0.73451894 1.19233291 - 16 Bq 0.0000 -3.17225878 0.97485848 -0.24401466 - 17 Bq 0.0000 0.26336072 2.63118984 0.34064968 - 18 Bq 0.0000 0.26480182 3.00132585 1.22311324 - 19 Bq 0.0000 -0.07302011 3.38649749 -0.14117495 - 20 Bq -0.8476 -1.97541715 -2.27397286 -3.63884921 - 21 Bq 0.4238 -2.27823589 -3.19316624 -3.89062172 - 22 Bq 0.4238 -2.76123460 -1.73488066 -3.33573964 - 23 Bq -0.8476 4.26741134 -2.20017417 -0.77456300 - 24 Bq 0.4238 3.95009938 -3.13387490 -0.94044464 - 25 Bq 0.4238 5.23703849 -2.21547271 -0.53045307 - 26 Bq -0.8476 -3.19206076 2.67595357 2.48449066 - 27 Bq 0.4238 -2.94049676 3.64381665 2.50060883 - 28 Bq 0.4238 -4.11011659 2.56313228 2.86492055 - 29 Bq -0.8476 2.00127201 2.21289862 2.62643482 - 30 Bq 0.4238 2.04325518 3.18516461 2.39635481 - 31 Bq 0.4238 2.70764667 1.99863594 3.30106563 + 1 K 19.0000 0.45082649 -0.17415366 0.33953398 Atomic Mass ----------- @@ -12919,13 +12741,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7905393981 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1592467104 1.1250035193 3.3690097193 + 16.1868323064 -6.2529512117 12.1908974431 @@ -12933,44 +12755,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.008381 0.059211 0.177316 -0.002650 -0.001895 -0.002508 - 2 Bq -0.457829 -4.975438 -0.919715 0.000000 0.000000 0.000000 - 3 Bq -1.290615 -6.166647 0.156325 0.000000 0.000000 0.000000 - 4 Bq -0.897417 -5.645172 -2.541008 0.000000 0.000000 0.000000 - 5 Bq 4.931766 -0.233511 -0.105337 0.000000 0.000000 0.000000 - 6 Bq 6.245961 -0.446306 1.118597 0.000000 0.000000 0.000000 - 7 Bq 5.881533 -0.439733 -1.630382 0.000000 0.000000 0.000000 - 8 Bq -0.247402 0.881590 -4.900298 0.000000 0.000000 0.000000 - 9 Bq 0.658857 2.118854 -5.858545 0.000000 0.000000 0.000000 - 10 Bq -1.706627 0.674156 -5.948150 0.000000 0.000000 0.000000 - 11 Bq 0.247210 -1.229972 5.123489 0.000000 0.000000 0.000000 - 12 Bq 1.488721 -2.393946 5.735200 0.000000 0.000000 0.000000 - 13 Bq 0.201582 -0.056030 6.498318 0.000000 0.000000 0.000000 - 14 Bq -5.071463 0.771162 0.666197 0.000000 0.000000 0.000000 - 15 Bq -5.680797 1.388040 2.253182 0.000000 0.000000 0.000000 - 16 Bq -5.994700 1.842215 -0.461121 0.000000 0.000000 0.000000 - 17 Bq 0.497680 4.972228 0.643735 0.000000 0.000000 0.000000 - 18 Bq 0.500403 5.671683 2.311349 0.000000 0.000000 0.000000 - 19 Bq -0.137988 6.399552 -0.266782 0.000000 0.000000 0.000000 - 20 Bq -3.732997 -4.297186 -6.876428 -0.004203 -0.004914 -0.007957 - 21 Bq -4.305242 -6.034209 -7.352209 0.001530 0.002169 0.002680 - 22 Bq -5.217977 -3.278449 -6.303634 0.003067 0.001965 0.003815 - 23 Bq 8.064238 -4.157726 -1.463712 0.008633 -0.004514 -0.001758 - 24 Bq 7.464605 -5.922165 -1.777183 -0.003396 0.002720 0.000889 - 25 Bq 9.896568 -4.186636 -1.002411 -0.003295 0.001414 0.000393 - 26 Bq -6.032120 5.056819 4.695007 -0.006923 0.005738 0.005186 - 27 Bq -5.556733 6.885815 4.725465 0.002423 -0.002979 -0.001984 - 28 Bq -7.766994 4.843618 5.413915 0.002832 -0.001745 -0.001909 - 29 Bq 3.781856 4.181772 4.963242 0.008049 0.008756 0.010163 - 30 Bq 3.861192 6.019088 4.528454 -0.002838 -0.004372 -0.003191 - 31 Bq 5.116710 3.776874 6.238110 -0.003230 -0.002342 -0.003819 + 1 K 0.851939 -0.329103 0.641626 -0.004244 -0.001075 -0.000335 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5426158740644607 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -12981,56 +12770,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00445445 0.03136164 0.09409142 - 2 Bq 0.0000 -0.24245607 -2.63381915 -0.48690812 - 3 Bq 0.0000 -0.68231999 -3.26229539 0.08519924 - 4 Bq 0.0000 -0.47364684 -2.98554529 -1.34633236 - 5 Bq 0.0000 2.61078665 -0.12300123 -0.05562437 - 6 Bq 0.0000 3.30390656 -0.23584498 0.59448238 - 7 Bq 0.0000 3.11024836 -0.23231599 -0.86454130 - 8 Bq 0.0000 -0.13113228 0.46697508 -2.59379936 - 9 Bq 0.0000 0.35096307 1.12160737 -3.09858343 - 10 Bq 0.0000 -0.90452216 0.35481075 -3.14611208 - 11 Bq 0.0000 0.13096302 -0.65109994 2.71226146 - 12 Bq 0.0000 0.78791703 -1.26862449 3.03295644 - 13 Bq 0.0000 0.10482560 -0.02785802 3.43797458 - 14 Bq 0.0000 -2.68467255 0.40829430 0.35259791 - 15 Bq 0.0000 -3.00461868 0.73270946 1.19411325 - 16 Bq 0.0000 -3.17129698 0.97385111 -0.24666099 - 17 Bq 0.0000 0.26283449 2.63212626 0.34036390 - 18 Bq 0.0000 0.26602536 2.99836443 1.22441211 - 19 Bq 0.0000 -0.07320306 3.38550525 -0.14468423 - 20 Bq -0.8476 -1.97550646 -2.27410257 -3.63872347 - 21 Bq 0.4238 -2.27904454 -3.19304699 -3.89055091 - 22 Bq 0.4238 -2.76091684 -1.73438940 -3.33565410 - 23 Bq -0.8476 4.26756551 -2.20082343 -0.77466061 - 24 Bq 0.4238 3.95010276 -3.13444520 -0.94070024 - 25 Bq 0.4238 5.23719866 -2.21631700 -0.53058565 - 26 Bq -0.8476 -3.19165687 2.67606256 2.48422750 - 27 Bq 0.4238 -2.94575936 3.64557978 2.49997508 - 28 Bq 0.4238 -4.10871294 2.55777579 2.86586357 - 29 Bq -0.8476 2.00122243 2.21253442 2.62629464 - 30 Bq 0.4238 2.04342890 3.18478611 2.39619363 - 31 Bq 0.4238 2.70749392 1.99814107 3.30099228 + 1 K 19.0000 0.43681034 -0.18926253 0.34380337 Atomic Mass ----------- @@ -13038,77 +12797,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7908423684 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1599359937 1.1260331287 3.3783328921 + 15.6835850466 -6.7954320085 12.3441890654 Forming initial guess at 25.7s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5399506443752939 Starting SCF solution at 25.7s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5399506443752939 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5399506443752939 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5399506443752939 Final RHF results ------------------ - Total SCF energy = -593.050970799604 - One-electron energy = -811.736848925941 - Two-electron energy = 219.476720494717 - Nuclear repulsion energy = -0.790842368379 + Total SCF energy = -593.037768643816 + One-electron energy = -811.974468855093 + Two-electron energy = 219.476650855652 + Nuclear repulsion energy = -0.539950644375 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5399506443752939 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00445445 0.03136164 0.09409142 - 2 Bq 0.0000 -0.24245607 -2.63381915 -0.48690812 - 3 Bq 0.0000 -0.68231999 -3.26229539 0.08519924 - 4 Bq 0.0000 -0.47364684 -2.98554529 -1.34633236 - 5 Bq 0.0000 2.61078665 -0.12300123 -0.05562437 - 6 Bq 0.0000 3.30390656 -0.23584498 0.59448238 - 7 Bq 0.0000 3.11024836 -0.23231599 -0.86454130 - 8 Bq 0.0000 -0.13113228 0.46697508 -2.59379936 - 9 Bq 0.0000 0.35096307 1.12160737 -3.09858343 - 10 Bq 0.0000 -0.90452216 0.35481075 -3.14611208 - 11 Bq 0.0000 0.13096302 -0.65109994 2.71226146 - 12 Bq 0.0000 0.78791703 -1.26862449 3.03295644 - 13 Bq 0.0000 0.10482560 -0.02785802 3.43797458 - 14 Bq 0.0000 -2.68467255 0.40829430 0.35259791 - 15 Bq 0.0000 -3.00461868 0.73270946 1.19411325 - 16 Bq 0.0000 -3.17129698 0.97385111 -0.24666099 - 17 Bq 0.0000 0.26283449 2.63212626 0.34036390 - 18 Bq 0.0000 0.26602536 2.99836443 1.22441211 - 19 Bq 0.0000 -0.07320306 3.38550525 -0.14468423 - 20 Bq -0.8476 -1.97550646 -2.27410257 -3.63872347 - 21 Bq 0.4238 -2.27904454 -3.19304699 -3.89055091 - 22 Bq 0.4238 -2.76091684 -1.73438940 -3.33565410 - 23 Bq -0.8476 4.26756551 -2.20082343 -0.77466061 - 24 Bq 0.4238 3.95010276 -3.13444520 -0.94070024 - 25 Bq 0.4238 5.23719866 -2.21631700 -0.53058565 - 26 Bq -0.8476 -3.19165687 2.67606256 2.48422750 - 27 Bq 0.4238 -2.94575936 3.64557978 2.49997508 - 28 Bq 0.4238 -4.10871294 2.55777579 2.86586357 - 29 Bq -0.8476 2.00122243 2.21253442 2.62629464 - 30 Bq 0.4238 2.04342890 3.18478611 2.39619363 - 31 Bq 0.4238 2.70749392 1.99814107 3.30099228 + 1 K 19.0000 0.43681034 -0.18926253 0.34380337 Atomic Mass ----------- @@ -13116,13 +12855,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7908423684 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1599359937 1.1260331287 3.3783328921 + 15.6835850466 -6.7954320085 12.3441890654 @@ -13130,44 +12869,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.008418 0.059265 0.177807 -0.002652 -0.001903 -0.002512 - 2 Bq -0.458176 -4.977196 -0.920123 0.000000 0.000000 0.000000 - 3 Bq -1.289398 -6.164844 0.161003 0.000000 0.000000 0.000000 - 4 Bq -0.895063 -5.641863 -2.544199 0.000000 0.000000 0.000000 - 5 Bq 4.933671 -0.232439 -0.105115 0.000000 0.000000 0.000000 - 6 Bq 6.243478 -0.445682 1.123409 0.000000 0.000000 0.000000 - 7 Bq 5.877517 -0.439014 -1.633746 0.000000 0.000000 0.000000 - 8 Bq -0.247804 0.882455 -4.901570 0.000000 0.000000 0.000000 - 9 Bq 0.663224 2.119531 -5.855474 0.000000 0.000000 0.000000 - 10 Bq -1.709299 0.670495 -5.945290 0.000000 0.000000 0.000000 - 11 Bq 0.247484 -1.230400 5.125431 0.000000 0.000000 0.000000 - 12 Bq 1.488947 -2.397353 5.731457 0.000000 0.000000 0.000000 - 13 Bq 0.198092 -0.052644 6.496830 0.000000 0.000000 0.000000 - 14 Bq -5.073295 0.771564 0.666313 0.000000 0.000000 0.000000 - 15 Bq -5.677906 1.384620 2.256547 0.000000 0.000000 0.000000 - 16 Bq -5.992882 1.840312 -0.466122 0.000000 0.000000 0.000000 - 17 Bq 0.496685 4.973997 0.643195 0.000000 0.000000 0.000000 - 18 Bq 0.502715 5.666087 2.313803 0.000000 0.000000 0.000000 - 19 Bq -0.138334 6.397677 -0.273414 0.000000 0.000000 0.000000 - 20 Bq -3.733166 -4.297431 -6.876190 -0.004203 -0.004914 -0.007956 - 21 Bq -4.306770 -6.033984 -7.352075 0.001530 0.002168 0.002679 - 22 Bq -5.217376 -3.277521 -6.303472 0.003067 0.001965 0.003816 - 23 Bq 8.064529 -4.158953 -1.463896 0.008631 -0.004514 -0.001758 - 24 Bq 7.464612 -5.923243 -1.777666 -0.003395 0.002720 0.000890 - 25 Bq 9.896870 -4.188232 -1.002661 -0.003294 0.001414 0.000393 - 26 Bq -6.031357 5.057025 4.694509 -0.006924 0.005740 0.005186 - 27 Bq -5.566678 6.889147 4.724268 0.002423 -0.002974 -0.001979 - 28 Bq -7.764342 4.833495 5.415697 0.002836 -0.001744 -0.001913 - 29 Bq 3.781762 4.181084 4.962977 0.008052 0.008758 0.010165 - 30 Bq 3.861521 6.018373 4.528149 -0.002839 -0.004373 -0.003191 - 31 Bq 5.116422 3.775939 6.237971 -0.003231 -0.002343 -0.003820 + 1 K 0.825452 -0.357654 0.649694 -0.004236 -0.001080 -0.000293 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5399506443752939 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -13178,56 +12884,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00449284 0.03141899 0.09461074 - 2 Bq 0.0000 -0.24282321 -2.63568005 -0.48734000 - 3 Bq 0.0000 -0.68103198 -3.26038781 0.09015031 - 4 Bq 0.0000 -0.47115489 -2.98204245 -1.34970936 - 5 Bq 0.0000 2.61280307 -0.12186634 -0.05538875 - 6 Bq 0.0000 3.30127827 -0.23518542 0.59957526 - 7 Bq 0.0000 3.10599845 -0.23155478 -0.86810150 - 8 Bq 0.0000 -0.13155736 0.46789097 -2.59514546 - 9 Bq 0.0000 0.35558505 1.12232321 -3.09533306 - 10 Bq 0.0000 -0.90734999 0.35093628 -3.14308544 - 11 Bq 0.0000 0.13125339 -0.65155290 2.71431695 - 12 Bq 0.0000 0.78815690 -1.27222996 3.02899438 - 13 Bq 0.0000 0.10113185 -0.02427490 3.43639941 - 14 Bq 0.0000 -2.68661191 0.40872012 0.35272063 - 15 Bq 0.0000 -3.00155894 0.72909049 1.19767393 - 16 Bq 0.0000 -3.16937339 0.97183637 -0.25195367 - 17 Bq 0.0000 0.26178204 2.63399909 0.33979233 - 18 Bq 0.0000 0.26847243 2.99244160 1.22700986 - 19 Bq 0.0000 -0.07356896 3.38352077 -0.15170278 - 20 Bq -0.8476 -1.97568508 -2.27436200 -3.63847200 - 21 Bq 0.4238 -2.28066182 -3.19280848 -3.89040930 - 22 Bq 0.4238 -2.76028133 -1.73340688 -3.33548304 - 23 Bq -0.8476 4.26787384 -2.20212193 -0.77485583 - 24 Bq 0.4238 3.95010952 -3.13558579 -0.94121143 - 25 Bq 0.4238 5.23751900 -2.21800558 -0.53085082 - 26 Bq -0.8476 -3.19084910 2.67628052 2.48370118 - 27 Bq 0.4238 -2.95628456 3.64910603 2.49870757 - 28 Bq 0.4238 -4.10590565 2.54706281 2.86774962 - 29 Bq -0.8476 2.00112328 2.21180602 2.62601428 - 30 Bq 0.4238 2.04377636 3.18402909 2.39587127 - 31 Bq 0.4238 2.70718842 1.99715133 3.30084557 + 1 K 19.0000 0.42248494 -0.20437053 0.34799301 Atomic Mass ----------- @@ -13235,77 +12911,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7914477734 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1613145603 1.1280923473 3.3969792377 + 15.1692345846 -7.3378818821 12.4946171297 - Forming initial guess at 26.0s + Forming initial guess at 25.9s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5372329830561027 - Starting SCF solution at 26.0s + Starting SCF solution at 25.9s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5372329830561027 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5372329830561027 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5372329830561027 Final RHF results ------------------ - Total SCF energy = -593.051002746029 - One-electron energy = -811.736275467386 - Two-electron energy = 219.476720494717 - Nuclear repulsion energy = -0.791447773359 + Total SCF energy = -593.037625347120 + One-electron energy = -811.977049819901 + Two-electron energy = 219.476657455836 + Nuclear repulsion energy = -0.537232983056 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5372329830561027 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00449284 0.03141899 0.09461074 - 2 Bq 0.0000 -0.24282321 -2.63568005 -0.48734000 - 3 Bq 0.0000 -0.68103198 -3.26038781 0.09015031 - 4 Bq 0.0000 -0.47115489 -2.98204245 -1.34970936 - 5 Bq 0.0000 2.61280307 -0.12186634 -0.05538875 - 6 Bq 0.0000 3.30127827 -0.23518542 0.59957526 - 7 Bq 0.0000 3.10599845 -0.23155478 -0.86810150 - 8 Bq 0.0000 -0.13155736 0.46789097 -2.59514546 - 9 Bq 0.0000 0.35558505 1.12232321 -3.09533306 - 10 Bq 0.0000 -0.90734999 0.35093628 -3.14308544 - 11 Bq 0.0000 0.13125339 -0.65155290 2.71431695 - 12 Bq 0.0000 0.78815690 -1.27222996 3.02899438 - 13 Bq 0.0000 0.10113185 -0.02427490 3.43639941 - 14 Bq 0.0000 -2.68661191 0.40872012 0.35272063 - 15 Bq 0.0000 -3.00155894 0.72909049 1.19767393 - 16 Bq 0.0000 -3.16937339 0.97183637 -0.25195367 - 17 Bq 0.0000 0.26178204 2.63399909 0.33979233 - 18 Bq 0.0000 0.26847243 2.99244160 1.22700986 - 19 Bq 0.0000 -0.07356896 3.38352077 -0.15170278 - 20 Bq -0.8476 -1.97568508 -2.27436200 -3.63847200 - 21 Bq 0.4238 -2.28066182 -3.19280848 -3.89040930 - 22 Bq 0.4238 -2.76028133 -1.73340688 -3.33548304 - 23 Bq -0.8476 4.26787384 -2.20212193 -0.77485583 - 24 Bq 0.4238 3.95010952 -3.13558579 -0.94121143 - 25 Bq 0.4238 5.23751900 -2.21800558 -0.53085082 - 26 Bq -0.8476 -3.19084910 2.67628052 2.48370118 - 27 Bq 0.4238 -2.95628456 3.64910603 2.49870757 - 28 Bq 0.4238 -4.10590565 2.54706281 2.86774962 - 29 Bq -0.8476 2.00112328 2.21180602 2.62601428 - 30 Bq 0.4238 2.04377636 3.18402909 2.39587127 - 31 Bq 0.4238 2.70718842 1.99715133 3.30084557 + 1 K 19.0000 0.42248494 -0.20437053 0.34799301 Atomic Mass ----------- @@ -13313,13 +12969,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7914477734 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1613145603 1.1280923473 3.3969792377 + 15.1692345846 -7.3378818821 12.4946171297 @@ -13327,44 +12983,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.008490 0.059373 0.178788 -0.002658 -0.001919 -0.002520 - 2 Bq -0.458869 -4.980713 -0.920939 0.000000 0.000000 0.000000 - 3 Bq -1.286964 -6.161240 0.170359 0.000000 0.000000 0.000000 - 4 Bq -0.890354 -5.635243 -2.550581 0.000000 0.000000 0.000000 - 5 Bq 4.937482 -0.230294 -0.104670 0.000000 0.000000 0.000000 - 6 Bq 6.238511 -0.444436 1.133033 0.000000 0.000000 0.000000 - 7 Bq 5.869486 -0.437575 -1.640474 0.000000 0.000000 0.000000 - 8 Bq -0.248607 0.884186 -4.904114 0.000000 0.000000 0.000000 - 9 Bq 0.671958 2.120883 -5.849331 0.000000 0.000000 0.000000 - 10 Bq -1.714643 0.663173 -5.939570 0.000000 0.000000 0.000000 - 11 Bq 0.248033 -1.231256 5.129315 0.000000 0.000000 0.000000 - 12 Bq 1.489401 -2.404166 5.723969 0.000000 0.000000 0.000000 - 13 Bq 0.191111 -0.045873 6.493853 0.000000 0.000000 0.000000 - 14 Bq -5.076960 0.772369 0.666545 0.000000 0.000000 0.000000 - 15 Bq -5.672124 1.377781 2.263276 0.000000 0.000000 0.000000 - 16 Bq -5.989247 1.836504 -0.476123 0.000000 0.000000 0.000000 - 17 Bq 0.494696 4.977537 0.642114 0.000000 0.000000 0.000000 - 18 Bq 0.507339 5.654895 2.318712 0.000000 0.000000 0.000000 - 19 Bq -0.139025 6.393927 -0.286677 0.000000 0.000000 0.000000 - 20 Bq -3.733503 -4.297921 -6.875715 -0.004202 -0.004913 -0.007954 - 21 Bq -4.309826 -6.033533 -7.351808 0.001531 0.002167 0.002679 - 22 Bq -5.216175 -3.275664 -6.303149 0.003068 0.001964 0.003817 - 23 Bq 8.065112 -4.161407 -1.464265 0.008626 -0.004513 -0.001758 - 24 Bq 7.464625 -5.925398 -1.778632 -0.003393 0.002719 0.000890 - 25 Bq 9.897476 -4.191423 -1.003163 -0.003293 0.001414 0.000394 - 26 Bq -6.029830 5.057437 4.693515 -0.006927 0.005744 0.005187 - 27 Bq -5.586568 6.895810 4.721873 0.002421 -0.002964 -0.001969 - 28 Bq -7.759037 4.813251 5.419261 0.002843 -0.001743 -0.001921 - 29 Bq 3.781575 4.179707 4.962447 0.008058 0.008761 0.010170 - 30 Bq 3.862177 6.016943 4.527540 -0.002841 -0.004374 -0.003192 - 31 Bq 5.115844 3.774069 6.237694 -0.003233 -0.002343 -0.003822 + 1 K 0.798381 -0.386204 0.657611 -0.004226 -0.001085 -0.000251 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5372329830561027 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -13375,56 +12998,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00456963 0.03153369 0.09564940 - 2 Bq 0.0000 -0.24355749 -2.63940184 -0.48820376 - 3 Bq 0.0000 -0.67845596 -3.25657265 0.10005246 - 4 Bq 0.0000 -0.46617098 -2.97503678 -1.35646337 - 5 Bq 0.0000 2.61683591 -0.11959658 -0.05491750 - 6 Bq 0.0000 3.29602170 -0.23386632 0.60976102 - 7 Bq 0.0000 3.09749863 -0.23003234 -0.87522191 - 8 Bq 0.0000 -0.13240751 0.46972276 -2.59783766 - 9 Bq 0.0000 0.36482900 1.12375488 -3.08883230 - 10 Bq 0.0000 -0.91300567 0.34318732 -3.13703217 - 11 Bq 0.0000 0.13183413 -0.65245884 2.71842795 - 12 Bq 0.0000 0.78863664 -1.27944092 3.02107025 - 13 Bq 0.0000 0.09374433 -0.01710866 3.43324906 - 14 Bq 0.0000 -2.69049063 0.40957177 0.35296607 - 15 Bq 0.0000 -2.99543948 0.72185255 1.20479529 - 16 Bq 0.0000 -3.16552620 0.96780689 -0.26253901 - 17 Bq 0.0000 0.25967712 2.63774477 0.33864920 - 18 Bq 0.0000 0.27336656 2.98059593 1.23220535 - 19 Bq 0.0000 -0.07430076 3.37955181 -0.16573989 - 20 Bq -0.8476 -1.97604232 -2.27488085 -3.63796907 - 21 Bq 0.4238 -2.28389639 -3.19233147 -3.89012608 - 22 Bq 0.4238 -2.75901031 -1.73144184 -3.33514090 - 23 Bq -0.8476 4.26849051 -2.20471893 -0.77524626 - 24 Bq 0.4238 3.95012303 -3.13786699 -0.94223382 - 25 Bq 0.4238 5.23815967 -2.22138275 -0.53138114 - 26 Bq -0.8476 -3.18923355 2.67671645 2.48264854 - 27 Bq 0.4238 -2.97733498 3.65615854 2.49617257 - 28 Bq 0.4238 -4.10029106 2.52563685 2.87152171 - 29 Bq -0.8476 2.00092498 2.21034922 2.62545357 - 30 Bq 0.4238 2.04447127 3.18251505 2.39522654 - 31 Bq 0.4238 2.70657742 1.99517184 3.30055216 + 1 K 19.0000 0.40787482 -0.21947468 0.35208977 Atomic Mass ----------- @@ -13432,77 +13025,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7926564516 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1640716935 1.1322107846 3.4342719290 + 14.6446614543 -7.8801930296 12.6417107531 - Forming initial guess at 26.3s + Forming initial guess at 26.1s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5344679990242882 - Starting SCF solution at 26.3s + Starting SCF solution at 26.1s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5344679990242882 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5344679990242882 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5344679990242882 Final RHF results ------------------ - Total SCF energy = -593.051066529543 - One-electron energy = -811.735117454332 - Two-electron energy = 219.476707376433 - Nuclear repulsion energy = -0.792656451644 + Total SCF energy = -593.037479564771 + One-electron energy = -811.979675474515 + Two-electron energy = 219.476663908768 + Nuclear repulsion energy = -0.534467999024 - Time for solution = 0.2s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5344679990242882 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00456963 0.03153369 0.09564940 - 2 Bq 0.0000 -0.24355749 -2.63940184 -0.48820376 - 3 Bq 0.0000 -0.67845596 -3.25657265 0.10005246 - 4 Bq 0.0000 -0.46617098 -2.97503678 -1.35646337 - 5 Bq 0.0000 2.61683591 -0.11959658 -0.05491750 - 6 Bq 0.0000 3.29602170 -0.23386632 0.60976102 - 7 Bq 0.0000 3.09749863 -0.23003234 -0.87522191 - 8 Bq 0.0000 -0.13240751 0.46972276 -2.59783766 - 9 Bq 0.0000 0.36482900 1.12375488 -3.08883230 - 10 Bq 0.0000 -0.91300567 0.34318732 -3.13703217 - 11 Bq 0.0000 0.13183413 -0.65245884 2.71842795 - 12 Bq 0.0000 0.78863664 -1.27944092 3.02107025 - 13 Bq 0.0000 0.09374433 -0.01710866 3.43324906 - 14 Bq 0.0000 -2.69049063 0.40957177 0.35296607 - 15 Bq 0.0000 -2.99543948 0.72185255 1.20479529 - 16 Bq 0.0000 -3.16552620 0.96780689 -0.26253901 - 17 Bq 0.0000 0.25967712 2.63774477 0.33864920 - 18 Bq 0.0000 0.27336656 2.98059593 1.23220535 - 19 Bq 0.0000 -0.07430076 3.37955181 -0.16573989 - 20 Bq -0.8476 -1.97604232 -2.27488085 -3.63796907 - 21 Bq 0.4238 -2.28389639 -3.19233147 -3.89012608 - 22 Bq 0.4238 -2.75901031 -1.73144184 -3.33514090 - 23 Bq -0.8476 4.26849051 -2.20471893 -0.77524626 - 24 Bq 0.4238 3.95012303 -3.13786699 -0.94223382 - 25 Bq 0.4238 5.23815967 -2.22138275 -0.53138114 - 26 Bq -0.8476 -3.18923355 2.67671645 2.48264854 - 27 Bq 0.4238 -2.97733498 3.65615854 2.49617257 - 28 Bq 0.4238 -4.10029106 2.52563685 2.87152171 - 29 Bq -0.8476 2.00092498 2.21034922 2.62545357 - 30 Bq 0.4238 2.04447127 3.18251505 2.39522654 - 31 Bq 0.4238 2.70657742 1.99517184 3.30055216 + 1 K 19.0000 0.40787482 -0.21947468 0.35208977 Atomic Mass ----------- @@ -13510,13 +13083,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7926564516 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1640716935 1.1322107846 3.4342719290 + 14.6446614543 -7.8801930296 12.6417107531 @@ -13524,44 +13097,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.008635 0.059590 0.180751 -0.002668 -0.001951 -0.002536 - 2 Bq -0.460257 -4.987746 -0.922571 0.000000 0.000000 0.000000 - 3 Bq -1.282096 -6.154030 0.189072 0.000000 0.000000 0.000000 - 4 Bq -0.880935 -5.622004 -2.563344 0.000000 0.000000 0.000000 - 5 Bq 4.945103 -0.226005 -0.103779 0.000000 0.000000 0.000000 - 6 Bq 6.228578 -0.441943 1.152281 0.000000 0.000000 0.000000 - 7 Bq 5.853424 -0.434698 -1.653930 0.000000 0.000000 0.000000 - 8 Bq -0.250214 0.887647 -4.909201 0.000000 0.000000 0.000000 - 9 Bq 0.689427 2.123589 -5.837047 0.000000 0.000000 0.000000 - 10 Bq -1.725331 0.648530 -5.928131 0.000000 0.000000 0.000000 - 11 Bq 0.249130 -1.232968 5.137084 0.000000 0.000000 0.000000 - 12 Bq 1.490307 -2.417793 5.708995 0.000000 0.000000 0.000000 - 13 Bq 0.177151 -0.032331 6.487900 0.000000 0.000000 0.000000 - 14 Bq -5.084290 0.773978 0.667009 0.000000 0.000000 0.000000 - 15 Bq -5.660560 1.364104 2.276733 0.000000 0.000000 0.000000 - 16 Bq -5.981977 1.828890 -0.496127 0.000000 0.000000 0.000000 - 17 Bq 0.490719 4.984615 0.639954 0.000000 0.000000 0.000000 - 18 Bq 0.516588 5.632510 2.328530 0.000000 0.000000 0.000000 - 19 Bq -0.140408 6.386427 -0.313203 0.000000 0.000000 0.000000 - 20 Bq -3.734179 -4.298901 -6.874765 -0.004201 -0.004912 -0.007951 - 21 Bq -4.315938 -6.032632 -7.351272 0.001531 0.002165 0.002677 - 22 Bq -5.213773 -3.271951 -6.302502 0.003068 0.001963 0.003820 - 23 Bq 8.066277 -4.166315 -1.465003 0.008616 -0.004513 -0.001759 - 24 Bq 7.464650 -5.929709 -1.780564 -0.003389 0.002718 0.000891 - 25 Bq 9.898686 -4.197805 -1.004165 -0.003289 0.001415 0.000394 - 26 Bq -6.026778 5.058261 4.691525 -0.006932 0.005752 0.005189 - 27 Bq -5.626347 6.909138 4.717082 0.002417 -0.002945 -0.001949 - 28 Bq -7.748427 4.772762 5.426389 0.002859 -0.001739 -0.001936 - 29 Bq 3.781200 4.176954 4.961388 0.008070 0.008768 0.010179 - 30 Bq 3.863490 6.014081 4.526322 -0.002845 -0.004377 -0.003193 - 31 Bq 5.114690 3.770328 6.237139 -0.003236 -0.002344 -0.003826 + 1 K 0.770772 -0.414747 0.665353 -0.004216 -0.001089 -0.000210 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5344679990242882 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -13572,56 +13112,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00472321 0.03176310 0.09772671 - 2 Bq 0.0000 -0.24502605 -2.64684543 -0.48993129 - 3 Bq 0.0000 -0.67330391 -3.24894233 0.11985677 - 4 Bq 0.0000 -0.45620316 -2.96102544 -1.36997138 - 5 Bq 0.0000 2.62490160 -0.11505705 -0.05397501 - 6 Bq 0.0000 3.28550855 -0.23122812 0.63013254 - 7 Bq 0.0000 3.08049898 -0.22698747 -0.88946273 - 8 Bq 0.0000 -0.13410782 0.47338632 -2.60322206 - 9 Bq 0.0000 0.38331691 1.12661823 -3.07583079 - 10 Bq 0.0000 -0.92431701 0.32768942 -3.12492563 - 11 Bq 0.0000 0.13299560 -0.65427071 2.72664994 - 12 Bq 0.0000 0.78959612 -1.29386282 3.00522200 - 13 Bq 0.0000 0.07896931 -0.00277619 3.42694837 - 14 Bq 0.0000 -2.69824807 0.41127507 0.35345694 - 15 Bq 0.0000 -2.98320055 0.70737667 1.21903802 - 16 Bq 0.0000 -3.15783182 0.95974794 -0.28370971 - 17 Bq 0.0000 0.25546730 2.64523611 0.33636295 - 18 Bq 0.0000 0.28315483 2.95690460 1.24259633 - 19 Bq 0.0000 -0.07576436 3.37161390 -0.19381412 - 20 Bq -0.8476 -1.97675679 -2.27591855 -3.63696320 - 21 Bq 0.4238 -2.29036552 -3.19137746 -3.88955962 - 22 Bq 0.4238 -2.75646826 -1.72751177 -3.33445664 - 23 Bq -0.8476 4.26972385 -2.20991295 -0.77602713 - 24 Bq 0.4238 3.95015005 -3.14242938 -0.94427858 - 25 Bq 0.4238 5.23944102 -2.22813708 -0.53244180 - 26 Bq -0.8476 -3.18600246 2.67758831 2.48054326 - 27 Bq 0.4238 -3.01943580 3.67026355 2.49110255 - 28 Bq 0.4238 -4.08906189 2.48278494 2.87906589 - 29 Bq -0.8476 2.00052838 2.20743561 2.62433213 - 30 Bq 0.4238 2.04586110 3.17948699 2.39393709 - 31 Bq 0.4238 2.70535541 1.99121286 3.29996534 + 1 K 19.0000 0.39300284 -0.23457145 0.35608081 Atomic Mass ----------- @@ -13629,77 +13139,171 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7950653823 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1695859599 1.1404476592 3.5088573114 + 14.1106859305 -8.4222395241 12.7850079384 + + + + Forming initial guess at 26.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5316604536746961 + + Starting SCF solution at 26.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5316604536746961 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5316604536746961 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5316604536746961 + + + Final RHF results + ------------------ + + Total SCF energy = -593.037331547343 + One-electron energy = -811.982341307215 + Two-electron energy = 219.476670213547 + Nuclear repulsion energy = -0.531660453675 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5316604536746961 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.39300284 -0.23457145 0.35608081 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 14.1106859305 -8.4222395241 12.7850079384 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.742668 -0.443276 0.672895 -0.004206 -0.001092 -0.000169 + + Bq nuclear interaction energy = -0.5316604536746961 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.37789019 -0.24965684 0.35995352 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 13.5680693247 -8.9638772684 12.9240569289 Forming initial guess at 26.6s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5288150163237355 Starting SCF solution at 26.6s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5288150163237355 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5288150163237355 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5288150163237355 Final RHF results ------------------ - Total SCF energy = -593.051193653957 - One-electron energy = -811.732831168711 - Two-electron energy = 219.476702897011 - Nuclear repulsion energy = -0.795065382257 + Total SCF energy = -593.037181540622 + One-electron energy = -811.985042893703 + Two-electron energy = 219.476676369404 + Nuclear repulsion energy = -0.528815016324 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5288150163237355 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00472321 0.03176310 0.09772671 - 2 Bq 0.0000 -0.24502605 -2.64684543 -0.48993129 - 3 Bq 0.0000 -0.67330391 -3.24894233 0.11985677 - 4 Bq 0.0000 -0.45620316 -2.96102544 -1.36997138 - 5 Bq 0.0000 2.62490160 -0.11505705 -0.05397501 - 6 Bq 0.0000 3.28550855 -0.23122812 0.63013254 - 7 Bq 0.0000 3.08049898 -0.22698747 -0.88946273 - 8 Bq 0.0000 -0.13410782 0.47338632 -2.60322206 - 9 Bq 0.0000 0.38331691 1.12661823 -3.07583079 - 10 Bq 0.0000 -0.92431701 0.32768942 -3.12492563 - 11 Bq 0.0000 0.13299560 -0.65427071 2.72664994 - 12 Bq 0.0000 0.78959612 -1.29386282 3.00522200 - 13 Bq 0.0000 0.07896931 -0.00277619 3.42694837 - 14 Bq 0.0000 -2.69824807 0.41127507 0.35345694 - 15 Bq 0.0000 -2.98320055 0.70737667 1.21903802 - 16 Bq 0.0000 -3.15783182 0.95974794 -0.28370971 - 17 Bq 0.0000 0.25546730 2.64523611 0.33636295 - 18 Bq 0.0000 0.28315483 2.95690460 1.24259633 - 19 Bq 0.0000 -0.07576436 3.37161390 -0.19381412 - 20 Bq -0.8476 -1.97675679 -2.27591855 -3.63696320 - 21 Bq 0.4238 -2.29036552 -3.19137746 -3.88955962 - 22 Bq 0.4238 -2.75646826 -1.72751177 -3.33445664 - 23 Bq -0.8476 4.26972385 -2.20991295 -0.77602713 - 24 Bq 0.4238 3.95015005 -3.14242938 -0.94427858 - 25 Bq 0.4238 5.23944102 -2.22813708 -0.53244180 - 26 Bq -0.8476 -3.18600246 2.67758831 2.48054326 - 27 Bq 0.4238 -3.01943580 3.67026355 2.49110255 - 28 Bq 0.4238 -4.08906189 2.48278494 2.87906589 - 29 Bq -0.8476 2.00052838 2.20743561 2.62433213 - 30 Bq 0.4238 2.04586110 3.17948699 2.39393709 - 31 Bq 0.4238 2.70535541 1.99121286 3.29996534 + 1 K 19.0000 0.37789019 -0.24965684 0.35995352 Atomic Mass ----------- @@ -13707,13 +13311,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7950653823 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1695859599 1.1404476592 3.5088573114 + 13.5680693247 -8.9638772684 12.9240569289 @@ -13721,44 +13325,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.008926 0.060024 0.184677 -0.002690 -0.002016 -0.002567 - 2 Bq -0.463032 -5.001813 -0.925836 0.000000 0.000000 0.000000 - 3 Bq -1.272360 -6.139611 0.226496 0.000000 0.000000 0.000000 - 4 Bq -0.862099 -5.595527 -2.588871 0.000000 0.000000 0.000000 - 5 Bq 4.960345 -0.217426 -0.101998 0.000000 0.000000 0.000000 - 6 Bq 6.208711 -0.436958 1.190778 0.000000 0.000000 0.000000 - 7 Bq 5.821299 -0.428944 -1.680841 0.000000 0.000000 0.000000 - 8 Bq -0.253427 0.894570 -4.919376 0.000000 0.000000 0.000000 - 9 Bq 0.724364 2.129000 -5.812477 0.000000 0.000000 0.000000 - 10 Bq -1.746706 0.619243 -5.905253 0.000000 0.000000 0.000000 - 11 Bq 0.251325 -1.236392 5.152621 0.000000 0.000000 0.000000 - 12 Bq 1.492120 -2.445046 5.679046 0.000000 0.000000 0.000000 - 13 Bq 0.149230 -0.005246 6.475993 0.000000 0.000000 0.000000 - 14 Bq -5.098950 0.777197 0.667937 0.000000 0.000000 0.000000 - 15 Bq -5.637432 1.336748 2.303648 0.000000 0.000000 0.000000 - 16 Bq -5.967437 1.813661 -0.536134 0.000000 0.000000 0.000000 - 17 Bq 0.482763 4.998771 0.635634 0.000000 0.000000 0.000000 - 18 Bq 0.535085 5.587739 2.348167 0.000000 0.000000 0.000000 - 19 Bq -0.143174 6.371426 -0.366256 0.000000 0.000000 0.000000 - 20 Bq -3.735529 -4.300862 -6.872864 -0.004197 -0.004910 -0.007945 - 21 Bq -4.328163 -6.030829 -7.350202 0.001533 0.002161 0.002673 - 22 Bq -5.208970 -3.264524 -6.301209 0.003069 0.001962 0.003826 - 23 Bq 8.068608 -4.176130 -1.466479 0.008597 -0.004512 -0.001760 - 24 Bq 7.464701 -5.938330 -1.784428 -0.003382 0.002716 0.000892 - 25 Bq 9.901108 -4.210569 -1.006169 -0.003283 0.001416 0.000395 - 26 Bq -6.020672 5.059908 4.687547 -0.006942 0.005768 0.005193 - 27 Bq -5.705906 6.935792 4.707501 0.002410 -0.002906 -0.001911 - 28 Bq -7.727207 4.691783 5.440646 0.002890 -0.001733 -0.001966 - 29 Bq 3.780450 4.171448 4.959269 0.008094 0.008783 0.010198 - 30 Bq 3.866117 6.008359 4.523885 -0.002854 -0.004383 -0.003196 - 31 Bq 5.112380 3.762847 6.236030 -0.003244 -0.002345 -0.003833 + 1 K 0.714109 -0.471783 0.680214 -0.004195 -0.001094 -0.000130 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5288150163237355 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -13769,56 +13340,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00503037 0.03222192 0.10188133 - 2 Bq 0.0000 -0.24796317 -2.66173262 -0.49338634 - 3 Bq 0.0000 -0.66299982 -3.23368169 0.15946537 - 4 Bq 0.0000 -0.43626754 -2.93300276 -1.39698740 - 5 Bq 0.0000 2.64103297 -0.10597799 -0.05209002 - 6 Bq 0.0000 3.26448226 -0.22595171 0.67087558 - 7 Bq 0.0000 3.04649970 -0.22089772 -0.91794436 - 8 Bq 0.0000 -0.13750843 0.48071345 -2.61399087 - 9 Bq 0.0000 0.42029273 1.13234493 -3.04982778 - 10 Bq 0.0000 -0.94693971 0.29669361 -3.10071255 - 11 Bq 0.0000 0.13531855 -0.65789445 2.74309392 - 12 Bq 0.0000 0.79151508 -1.32270663 2.97352548 - 13 Bq 0.0000 0.04941926 0.02588875 3.41434700 - 14 Bq 0.0000 -2.71376295 0.41468166 0.35443870 - 15 Bq 0.0000 -2.95872269 0.67842491 1.24752346 - 16 Bq 0.0000 -3.14244307 0.94363004 -0.32605109 - 17 Bq 0.0000 0.24704765 2.66021881 0.33179044 - 18 Bq 0.0000 0.30273138 2.90952193 1.26337829 - 19 Bq 0.0000 -0.07869155 3.35573807 -0.24996256 - 20 Bq -0.8476 -1.97818574 -2.27799396 -3.63495145 - 21 Bq 0.4238 -2.30330380 -3.18946942 -3.88842672 - 22 Bq 0.4238 -2.75138417 -1.71965162 -3.33308810 - 23 Bq -0.8476 4.27219053 -2.22030097 -0.77758886 - 24 Bq 0.4238 3.95020410 -3.15155415 -0.94836812 - 25 Bq 0.4238 5.24200373 -2.24164573 -0.53456310 - 26 Bq -0.8476 -3.17954027 2.67933204 2.47633269 - 27 Bq 0.4238 -3.10363745 3.69847357 2.48096252 - 28 Bq 0.4238 -4.06660354 2.39708111 2.89415425 - 29 Bq -0.8476 1.99973517 2.20160839 2.62208925 - 30 Bq 0.4238 2.04864074 3.17343085 2.39135819 - 31 Bq 0.4238 2.70291141 1.98329491 3.29879171 + 1 K 19.0000 0.36255649 -0.26472631 0.36369566 Atomic Mass ----------- @@ -13826,77 +13367,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7998505816 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1806144928 1.1569214083 3.6580280763 + 13.0175159358 -9.5049437407 13.0584176453 - Forming initial guess at 27.0s + Forming initial guess at 26.8s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5259362069406603 - Starting SCF solution at 27.0s + Starting SCF solution at 26.9s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5259362069406603 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5259362069406603 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5259362069406603 Final RHF results ------------------ - Total SCF energy = -593.051446194451 - One-electron energy = -811.728285219333 - Two-electron energy = 219.476689606500 - Nuclear repulsion energy = -0.799850581618 + Total SCF energy = -593.037029782502 + One-electron energy = -811.987775951419 + Two-electron energy = 219.476682375858 + Nuclear repulsion energy = -0.525936206941 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5259362069406603 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00503037 0.03222192 0.10188133 - 2 Bq 0.0000 -0.24796317 -2.66173262 -0.49338634 - 3 Bq 0.0000 -0.66299982 -3.23368169 0.15946537 - 4 Bq 0.0000 -0.43626754 -2.93300276 -1.39698740 - 5 Bq 0.0000 2.64103297 -0.10597799 -0.05209002 - 6 Bq 0.0000 3.26448226 -0.22595171 0.67087558 - 7 Bq 0.0000 3.04649970 -0.22089772 -0.91794436 - 8 Bq 0.0000 -0.13750843 0.48071345 -2.61399087 - 9 Bq 0.0000 0.42029273 1.13234493 -3.04982778 - 10 Bq 0.0000 -0.94693971 0.29669361 -3.10071255 - 11 Bq 0.0000 0.13531855 -0.65789445 2.74309392 - 12 Bq 0.0000 0.79151508 -1.32270663 2.97352548 - 13 Bq 0.0000 0.04941926 0.02588875 3.41434700 - 14 Bq 0.0000 -2.71376295 0.41468166 0.35443870 - 15 Bq 0.0000 -2.95872269 0.67842491 1.24752346 - 16 Bq 0.0000 -3.14244307 0.94363004 -0.32605109 - 17 Bq 0.0000 0.24704765 2.66021881 0.33179044 - 18 Bq 0.0000 0.30273138 2.90952193 1.26337829 - 19 Bq 0.0000 -0.07869155 3.35573807 -0.24996256 - 20 Bq -0.8476 -1.97818574 -2.27799396 -3.63495145 - 21 Bq 0.4238 -2.30330380 -3.18946942 -3.88842672 - 22 Bq 0.4238 -2.75138417 -1.71965162 -3.33308810 - 23 Bq -0.8476 4.27219053 -2.22030097 -0.77758886 - 24 Bq 0.4238 3.95020410 -3.15155415 -0.94836812 - 25 Bq 0.4238 5.24200373 -2.24164573 -0.53456310 - 26 Bq -0.8476 -3.17954027 2.67933204 2.47633269 - 27 Bq 0.4238 -3.10363745 3.69847357 2.48096252 - 28 Bq 0.4238 -4.06660354 2.39708111 2.89415425 - 29 Bq -0.8476 1.99973517 2.20160839 2.62208925 - 30 Bq 0.4238 2.04864074 3.17343085 2.39135819 - 31 Bq 0.4238 2.70291141 1.98329491 3.29879171 + 1 K 19.0000 0.36255649 -0.26472631 0.36369566 Atomic Mass ----------- @@ -13904,13 +13425,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7998505816 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1806144928 1.1569214083 3.6580280763 + 13.0175159358 -9.5049437407 13.0584176453 @@ -13918,44 +13439,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.009506 0.060891 0.192528 -0.002731 -0.002147 -0.002625 - 2 Bq -0.468582 -5.029945 -0.932365 0.000000 0.000000 0.000000 - 3 Bq -1.252888 -6.110772 0.301346 0.000000 0.000000 0.000000 - 4 Bq -0.824426 -5.542572 -2.639923 0.000000 0.000000 0.000000 - 5 Bq 4.990829 -0.200269 -0.098436 0.000000 0.000000 0.000000 - 6 Bq 6.168977 -0.426987 1.267771 0.000000 0.000000 0.000000 - 7 Bq 5.757050 -0.417436 -1.734663 0.000000 0.000000 0.000000 - 8 Bq -0.259853 0.908417 -4.939726 0.000000 0.000000 0.000000 - 9 Bq 0.794238 2.139822 -5.763339 0.000000 0.000000 0.000000 - 10 Bq -1.789457 0.560670 -5.859497 0.000000 0.000000 0.000000 - 11 Bq 0.255715 -1.243240 5.183696 0.000000 0.000000 0.000000 - 12 Bq 1.495747 -2.499553 5.619148 0.000000 0.000000 0.000000 - 13 Bq 0.093389 0.048923 6.452180 0.000000 0.000000 0.000000 - 14 Bq -5.128268 0.783635 0.669792 0.000000 0.000000 0.000000 - 15 Bq -5.591175 1.282037 2.357478 0.000000 0.000000 0.000000 - 16 Bq -5.938356 1.783202 -0.616147 0.000000 0.000000 0.000000 - 17 Bq 0.466852 5.027085 0.626993 0.000000 0.000000 0.000000 - 18 Bq 0.572079 5.498199 2.387439 0.000000 0.000000 0.000000 - 19 Bq -0.148705 6.341425 -0.472361 0.000000 0.000000 0.000000 - 20 Bq -3.738229 -4.304784 -6.869062 -0.004191 -0.004905 -0.007933 - 21 Bq -4.352613 -6.027223 -7.348061 0.001536 0.002152 0.002666 - 22 Bq -5.199362 -3.249670 -6.298623 0.003070 0.001958 0.003839 - 23 Bq 8.073269 -4.195760 -1.469430 0.008558 -0.004511 -0.001763 - 24 Bq 7.464803 -5.955574 -1.792156 -0.003367 0.002712 0.000895 - 25 Bq 9.905951 -4.236096 -1.010178 -0.003269 0.001418 0.000397 - 26 Bq -6.008460 5.063203 4.679590 -0.006963 0.005800 0.005201 - 27 Bq -5.865024 6.989102 4.688339 0.002394 -0.002830 -0.001835 - 28 Bq -7.684766 4.529826 5.469158 0.002952 -0.001717 -0.002027 - 29 Bq 3.778952 4.160437 4.955030 0.008142 0.008811 0.010235 - 30 Bq 3.871370 5.996915 4.519012 -0.002872 -0.004394 -0.003201 - 31 Bq 5.107762 3.747884 6.233812 -0.003260 -0.002348 -0.003848 + 1 K 0.685132 -0.500260 0.687285 -0.004183 -0.001095 -0.000091 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5259362069406603 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -13966,56 +13454,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00480992 0.03189262 0.09889952 - 2 Bq 0.0000 -0.24593378 -2.65116307 -0.49093990 - 3 Bq 0.0000 -0.66957829 -3.24346465 0.12998943 - 4 Bq 0.0000 -0.45014463 -2.95245748 -1.37602103 - 5 Bq 0.0000 2.62960940 -0.11252269 -0.05347519 - 6 Bq 0.0000 3.27822991 -0.22952234 0.64039194 - 7 Bq 0.0000 3.06979913 -0.22503097 -0.89574824 - 8 Bq 0.0000 -0.13510416 0.47551895 -2.60638884 - 9 Bq 0.0000 0.39286295 1.12701051 -3.06753799 - 10 Bq 0.0000 -0.92923387 0.31914419 -3.11702956 - 11 Bq 0.0000 0.13372604 -0.65529405 2.73141500 - 12 Bq 0.0000 0.78891146 -1.30085840 2.99566449 - 13 Bq 0.0000 0.07066839 0.00417500 3.42204754 - 14 Bq 0.0000 -2.70273556 0.41235504 0.35377055 - 15 Bq 0.0000 -2.97559144 0.69849705 1.22527585 - 16 Bq 0.0000 -3.15247629 0.95402675 -0.29443778 - 17 Bq 0.0000 0.25303902 2.64965701 0.33517756 - 18 Bq 0.0000 0.28868212 2.94232596 1.24562996 - 19 Bq 0.0000 -0.07577457 3.36529699 -0.20850437 - 20 Bq -0.8476 -1.97717169 -2.27650880 -3.63639487 - 21 Bq 0.4238 -2.29396115 -3.19069330 -3.88920141 - 22 Bq 0.4238 -2.75490689 -1.72536890 -3.33411555 - 23 Bq -0.8476 4.27042074 -2.21284656 -0.77646795 - 24 Bq 0.4238 3.95016832 -3.14498923 -0.94543080 - 25 Bq 0.4238 5.24015248 -2.23194793 -0.53304342 - 26 Bq -0.8476 -3.18444733 2.67850495 2.47952539 - 27 Bq 0.4238 -3.04713267 3.66898950 2.48871074 - 28 Bq 0.4238 -4.07452345 2.46109267 2.88014444 - 29 Bq -0.8476 2.00030482 2.20579130 2.62369912 - 30 Bq 0.4238 2.04664655 3.17776297 2.39321373 - 31 Bq 0.4238 2.70465894 1.98898161 3.29962725 + 1 K 19.0000 0.34701983 -0.27977483 0.36729534 Atomic Mass ----------- @@ -14023,77 +13481,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7946920606 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1726992219 1.1450980599 3.5509669624 + 12.4596754813 -10.0452575069 13.1876632611 - Forming initial guess at 27.3s + Forming initial guess at 27.1s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5230283052404254 - Starting SCF solution at 27.3s + Starting SCF solution at 27.2s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5230283052404254 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5230283052404254 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5230283052404254 Final RHF results ------------------ - Total SCF energy = -593.051174186470 - One-electron energy = -811.733185094806 - Two-electron energy = 219.476702968936 - Nuclear repulsion energy = -0.794692060601 + Total SCF energy = -593.036876498262 + One-electron energy = -811.990536425633 + Two-electron energy = 219.476688232612 + Nuclear repulsion energy = -0.523028305240 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5230283052404254 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00480992 0.03189262 0.09889952 - 2 Bq 0.0000 -0.24593378 -2.65116307 -0.49093990 - 3 Bq 0.0000 -0.66957829 -3.24346465 0.12998943 - 4 Bq 0.0000 -0.45014463 -2.95245748 -1.37602103 - 5 Bq 0.0000 2.62960940 -0.11252269 -0.05347519 - 6 Bq 0.0000 3.27822991 -0.22952234 0.64039194 - 7 Bq 0.0000 3.06979913 -0.22503097 -0.89574824 - 8 Bq 0.0000 -0.13510416 0.47551895 -2.60638884 - 9 Bq 0.0000 0.39286295 1.12701051 -3.06753799 - 10 Bq 0.0000 -0.92923387 0.31914419 -3.11702956 - 11 Bq 0.0000 0.13372604 -0.65529405 2.73141500 - 12 Bq 0.0000 0.78891146 -1.30085840 2.99566449 - 13 Bq 0.0000 0.07066839 0.00417500 3.42204754 - 14 Bq 0.0000 -2.70273556 0.41235504 0.35377055 - 15 Bq 0.0000 -2.97559144 0.69849705 1.22527585 - 16 Bq 0.0000 -3.15247629 0.95402675 -0.29443778 - 17 Bq 0.0000 0.25303902 2.64965701 0.33517756 - 18 Bq 0.0000 0.28868212 2.94232596 1.24562996 - 19 Bq 0.0000 -0.07577457 3.36529699 -0.20850437 - 20 Bq -0.8476 -1.97717169 -2.27650880 -3.63639487 - 21 Bq 0.4238 -2.29396115 -3.19069330 -3.88920141 - 22 Bq 0.4238 -2.75490689 -1.72536890 -3.33411555 - 23 Bq -0.8476 4.27042074 -2.21284656 -0.77646795 - 24 Bq 0.4238 3.95016832 -3.14498923 -0.94543080 - 25 Bq 0.4238 5.24015248 -2.23194793 -0.53304342 - 26 Bq -0.8476 -3.18444733 2.67850495 2.47952539 - 27 Bq 0.4238 -3.04713267 3.66898950 2.48871074 - 28 Bq 0.4238 -4.07452345 2.46109267 2.88014444 - 29 Bq -0.8476 2.00030482 2.20579130 2.62369912 - 30 Bq 0.4238 2.04664655 3.17776297 2.39321373 - 31 Bq 0.4238 2.70465894 1.98898161 3.29962725 + 1 K 19.0000 0.34701983 -0.27977483 0.36729534 Atomic Mass ----------- @@ -14101,13 +13539,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7946920606 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1726992219 1.1450980599 3.5509669624 + 12.4596754813 -10.0452575069 13.1876632611 @@ -14115,44 +13553,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.009089 0.060268 0.186893 -0.002716 -0.002045 -0.002573 - 2 Bq -0.464747 -5.009972 -0.927742 0.000000 0.000000 0.000000 - 3 Bq -1.265319 -6.129259 0.245644 0.000000 0.000000 0.000000 - 4 Bq -0.850650 -5.579336 -2.600303 0.000000 0.000000 0.000000 - 5 Bq 4.969241 -0.212637 -0.101053 0.000000 0.000000 0.000000 - 6 Bq 6.194956 -0.433734 1.210165 0.000000 0.000000 0.000000 - 7 Bq 5.801079 -0.425247 -1.692719 0.000000 0.000000 0.000000 - 8 Bq -0.255310 0.898601 -4.925361 0.000000 0.000000 0.000000 - 9 Bq 0.742403 2.129741 -5.796806 0.000000 0.000000 0.000000 - 10 Bq -1.755997 0.603095 -5.890332 0.000000 0.000000 0.000000 - 11 Bq 0.252706 -1.238326 5.161626 0.000000 0.000000 0.000000 - 12 Bq 1.490826 -2.458266 5.660985 0.000000 0.000000 0.000000 - 13 Bq 0.133544 0.007890 6.466732 0.000000 0.000000 0.000000 - 14 Bq -5.107430 0.779238 0.668529 0.000000 0.000000 0.000000 - 15 Bq -5.623052 1.319968 2.315436 0.000000 0.000000 0.000000 - 16 Bq -5.957316 1.802849 -0.556407 0.000000 0.000000 0.000000 - 17 Bq 0.478174 5.007126 0.633394 0.000000 0.000000 0.000000 - 18 Bq 0.545530 5.560190 2.353899 0.000000 0.000000 0.000000 - 19 Bq -0.143193 6.359489 -0.394016 0.000000 0.000000 0.000000 - 20 Bq -3.736313 -4.301978 -6.871790 -0.004196 -0.004908 -0.007942 - 21 Bq -4.334958 -6.029536 -7.349525 0.001534 0.002159 0.002671 - 22 Bq -5.206019 -3.260474 -6.300565 0.003069 0.001961 0.003830 - 23 Bq 8.069925 -4.181674 -1.467312 0.008586 -0.004512 -0.001761 - 24 Bq 7.464736 -5.943168 -1.786605 -0.003377 0.002715 0.000893 - 25 Bq 9.902452 -4.217770 -1.007306 -0.003279 0.001416 0.000396 - 26 Bq -6.017733 5.061640 4.685624 -0.006946 0.005776 0.005194 - 27 Bq -5.758246 6.933385 4.702981 0.002414 -0.002883 -0.001894 - 28 Bq -7.699733 4.650791 5.442684 0.002912 -0.001736 -0.001988 - 29 Bq 3.780028 4.168341 4.958072 0.008107 0.008791 0.010208 - 30 Bq 3.867601 6.005101 4.522518 -0.002859 -0.004386 -0.003197 - 31 Bq 5.111064 3.758630 6.235391 -0.003248 -0.002346 -0.003837 + 1 K 0.655772 -0.528698 0.694088 -0.004171 -0.001095 -0.000053 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5230283052404254 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -14163,56 +13568,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00481960 0.03192911 0.09917989 - 2 Bq 0.0000 -0.24585001 -2.65174195 -0.49104983 - 3 Bq 0.0000 -0.67059878 -3.24492673 0.12828837 - 4 Bq 0.0000 -0.45151805 -2.95438832 -1.37533703 - 5 Bq 0.0000 2.63017292 -0.11181902 -0.05328514 - 6 Bq 0.0000 3.28026004 -0.22998492 0.63900835 - 7 Bq 0.0000 3.07192991 -0.22545754 -0.89460714 - 8 Bq 0.0000 -0.13521012 0.47578129 -2.60664887 - 9 Bq 0.0000 0.39130725 1.12730245 -3.06941579 - 10 Bq 0.0000 -0.92863532 0.32073162 -3.11879645 - 11 Bq 0.0000 0.13361919 -0.65553833 2.73207611 - 12 Bq 0.0000 0.78949020 -1.29978700 2.99785619 - 13 Bq 0.0000 0.07239181 0.00318895 3.42358748 - 14 Bq 0.0000 -2.70341443 0.41219092 0.35372798 - 15 Bq 0.0000 -2.97706358 0.70024611 1.22436606 - 16 Bq 0.0000 -3.15371053 0.95541255 -0.29280119 - 17 Bq 0.0000 0.25264054 2.65008263 0.33467321 - 18 Bq 0.0000 0.28767114 2.94479013 1.24453201 - 19 Bq 0.0000 -0.07624491 3.36750621 -0.20656476 - 20 Bq -0.8476 -1.97727330 -2.27666101 -3.63626393 - 21 Bq 0.4238 -2.29483524 -3.19055672 -3.88916510 - 22 Bq 0.4238 -2.75456247 -1.72486296 -3.33402232 - 23 Bq -0.8476 4.27056823 -2.21351923 -0.77656802 - 24 Bq 0.4238 3.95017609 -3.14558492 -0.94569348 - 25 Bq 0.4238 5.24030622 -2.23280514 -0.53318146 - 26 Bq -0.8476 -3.18406869 2.67864722 2.47925547 - 27 Bq 0.4238 -3.05266886 3.67024727 2.48785842 - 28 Bq 0.4238 -4.07254255 2.45592424 2.88119239 - 29 Bq -0.8476 2.00024089 2.20540328 2.62354492 - 30 Bq 0.4238 2.04681178 3.17736133 2.39304627 - 31 Bq 0.4238 2.70448606 1.98845506 3.29954255 + 1 K 19.0000 0.33129687 -0.29479677 0.37074108 Atomic Mass ----------- @@ -14220,77 +13595,171 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7949007596 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1730467790 1.1464080390 3.5610334958 + 11.8951458652 -10.5846174135 13.3113819316 + + + + Forming initial guess at 27.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5200953481183832 + + Starting SCF solution at 27.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5200953481183832 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5200953481183832 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5200953481183832 + + + Final RHF results + ------------------ + + Total SCF energy = -593.036721900384 + One-electron energy = -811.993320491950 + Two-electron energy = 219.476693939684 + Nuclear repulsion energy = -0.520095348118 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5200953481183832 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.33129687 -0.29479677 0.37074108 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 11.8951458652 -10.5846174135 13.3113819316 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.626060 -0.557085 0.700599 -0.004158 -0.001095 -0.000016 + + Bq nuclear interaction energy = -0.5200953481183832 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.31540290 -0.30978597 0.37402189 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 11.3244761751 -11.1228014841 13.4291787596 Forming initial guess at 27.6s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5171412826905535 Starting SCF solution at 27.6s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5171412826905535 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5171412826905535 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5171412826905535 Final RHF results ------------------ - Total SCF energy = -593.051185213389 - One-electron energy = -811.732987422754 - Two-electron energy = 219.476702968936 - Nuclear repulsion energy = -0.794900759571 + Total SCF energy = -593.036566196588 + One-electron energy = -811.996124411325 + Two-electron energy = 219.476699497427 + Nuclear repulsion energy = -0.517141282691 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5171412826905535 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00481960 0.03192911 0.09917989 - 2 Bq 0.0000 -0.24585001 -2.65174195 -0.49104983 - 3 Bq 0.0000 -0.67059878 -3.24492673 0.12828837 - 4 Bq 0.0000 -0.45151805 -2.95438832 -1.37533703 - 5 Bq 0.0000 2.63017292 -0.11181902 -0.05328514 - 6 Bq 0.0000 3.28026004 -0.22998492 0.63900835 - 7 Bq 0.0000 3.07192991 -0.22545754 -0.89460714 - 8 Bq 0.0000 -0.13521012 0.47578129 -2.60664887 - 9 Bq 0.0000 0.39130725 1.12730245 -3.06941579 - 10 Bq 0.0000 -0.92863532 0.32073162 -3.11879645 - 11 Bq 0.0000 0.13361919 -0.65553833 2.73207611 - 12 Bq 0.0000 0.78949020 -1.29978700 2.99785619 - 13 Bq 0.0000 0.07239181 0.00318895 3.42358748 - 14 Bq 0.0000 -2.70341443 0.41219092 0.35372798 - 15 Bq 0.0000 -2.97706358 0.70024611 1.22436606 - 16 Bq 0.0000 -3.15371053 0.95541255 -0.29280119 - 17 Bq 0.0000 0.25264054 2.65008263 0.33467321 - 18 Bq 0.0000 0.28767114 2.94479013 1.24453201 - 19 Bq 0.0000 -0.07624491 3.36750621 -0.20656476 - 20 Bq -0.8476 -1.97727330 -2.27666101 -3.63626393 - 21 Bq 0.4238 -2.29483524 -3.19055672 -3.88916510 - 22 Bq 0.4238 -2.75456247 -1.72486296 -3.33402232 - 23 Bq -0.8476 4.27056823 -2.21351923 -0.77656802 - 24 Bq 0.4238 3.95017609 -3.14558492 -0.94569348 - 25 Bq 0.4238 5.24030622 -2.23280514 -0.53318146 - 26 Bq -0.8476 -3.18406869 2.67864722 2.47925547 - 27 Bq 0.4238 -3.05266886 3.67024727 2.48785842 - 28 Bq 0.4238 -4.07254255 2.45592424 2.88119239 - 29 Bq -0.8476 2.00024089 2.20540328 2.62354492 - 30 Bq 0.4238 2.04681178 3.17736133 2.39304627 - 31 Bq 0.4238 2.70448606 1.98845506 3.29954255 + 1 K 19.0000 0.31540290 -0.30978597 0.37402189 Atomic Mass ----------- @@ -14298,13 +13767,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7949007596 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1730467790 1.1464080390 3.5610334958 + 11.3244761751 -11.1228014841 13.4291787596 @@ -14312,44 +13781,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.009108 0.060337 0.187423 -0.002719 -0.002053 -0.002577 - 2 Bq -0.464589 -5.011066 -0.927950 0.000000 0.000000 0.000000 - 3 Bq -1.267248 -6.132022 0.242430 0.000000 0.000000 0.000000 - 4 Bq -0.853245 -5.582984 -2.599010 0.000000 0.000000 0.000000 - 5 Bq 4.970306 -0.211307 -0.100694 0.000000 0.000000 0.000000 - 6 Bq 6.198793 -0.434608 1.207551 0.000000 0.000000 0.000000 - 7 Bq 5.805106 -0.426053 -1.690562 0.000000 0.000000 0.000000 - 8 Bq -0.255510 0.899096 -4.925852 0.000000 0.000000 0.000000 - 9 Bq 0.739463 2.130293 -5.800355 0.000000 0.000000 0.000000 - 10 Bq -1.754866 0.606095 -5.893671 0.000000 0.000000 0.000000 - 11 Bq 0.252504 -1.238788 5.162875 0.000000 0.000000 0.000000 - 12 Bq 1.491920 -2.456241 5.665127 0.000000 0.000000 0.000000 - 13 Bq 0.136801 0.006026 6.469642 0.000000 0.000000 0.000000 - 14 Bq -5.108713 0.778928 0.668449 0.000000 0.000000 0.000000 - 15 Bq -5.625834 1.323273 2.313716 0.000000 0.000000 0.000000 - 16 Bq -5.959649 1.805468 -0.553314 0.000000 0.000000 0.000000 - 17 Bq 0.477421 5.007930 0.632441 0.000000 0.000000 0.000000 - 18 Bq 0.543620 5.564846 2.351824 0.000000 0.000000 0.000000 - 19 Bq -0.144082 6.363664 -0.390351 0.000000 0.000000 0.000000 - 20 Bq -3.736505 -4.302265 -6.871542 -0.004195 -0.004908 -0.007941 - 21 Bq -4.336610 -6.029278 -7.349456 0.001534 0.002158 0.002671 - 22 Bq -5.205368 -3.259518 -6.300389 0.003069 0.001961 0.003831 - 23 Bq 8.070204 -4.182945 -1.467501 0.008584 -0.004512 -0.001761 - 24 Bq 7.464750 -5.944294 -1.787102 -0.003376 0.002715 0.000893 - 25 Bq 9.902743 -4.219390 -1.007567 -0.003278 0.001417 0.000396 - 26 Bq -6.017017 5.061909 4.685113 -0.006948 0.005778 0.005195 - 27 Bq -5.768708 6.935762 4.701371 0.002413 -0.002879 -0.001889 - 28 Bq -7.695989 4.641024 5.444664 0.002916 -0.001736 -0.001992 - 29 Bq 3.779907 4.167608 4.957781 0.008110 0.008793 0.010211 - 30 Bq 3.867913 6.004342 4.522202 -0.002860 -0.004387 -0.003198 - 31 Bq 5.110738 3.757635 6.235231 -0.003250 -0.002346 -0.003838 + 1 K 0.596025 -0.585411 0.706799 -0.004145 -0.001094 0.000021 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5171412826905535 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -14360,56 +13796,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00482928 0.03196559 0.09946026 - 2 Bq 0.0000 -0.24576623 -2.65232084 -0.49115977 - 3 Bq 0.0000 -0.67161927 -3.24638880 0.12658730 - 4 Bq 0.0000 -0.45289147 -2.95631915 -1.37465302 - 5 Bq 0.0000 2.63073645 -0.11111534 -0.05309510 - 6 Bq 0.0000 3.28229016 -0.23044751 0.63762475 - 7 Bq 0.0000 3.07406069 -0.22588411 -0.89346605 - 8 Bq 0.0000 -0.13531607 0.47604364 -2.60690890 - 9 Bq 0.0000 0.38975154 1.12759438 -3.07129359 - 10 Bq 0.0000 -0.92803678 0.32231905 -3.12056335 - 11 Bq 0.0000 0.13351234 -0.65578261 2.73273722 - 12 Bq 0.0000 0.79006893 -1.29871560 3.00004788 - 13 Bq 0.0000 0.07411522 0.00220289 3.42512741 - 14 Bq 0.0000 -2.70409330 0.41202680 0.35368540 - 15 Bq 0.0000 -2.97853573 0.70199517 1.22345628 - 16 Bq 0.0000 -3.15494476 0.95679835 -0.29116460 - 17 Bq 0.0000 0.25224205 2.65050825 0.33416885 - 18 Bq 0.0000 0.28666016 2.94725430 1.24343406 - 19 Bq 0.0000 -0.07671526 3.36971542 -0.20462515 - 20 Bq -0.8476 -1.97737491 -2.27681321 -3.63613300 - 21 Bq 0.4238 -2.29570934 -3.19042014 -3.88912878 - 22 Bq 0.4238 -2.75421806 -1.72435702 -3.33392909 - 23 Bq -0.8476 4.27071573 -2.21419190 -0.77666810 - 24 Bq 0.4238 3.95018387 -3.14618061 -0.94595616 - 25 Bq 0.4238 5.24045997 -2.23366234 -0.53331949 - 26 Bq -0.8476 -3.18369005 2.67878948 2.47898554 - 27 Bq 0.4238 -3.05820504 3.67150504 2.48700609 - 28 Bq 0.4238 -4.07056164 2.45075581 2.88224033 - 29 Bq -0.8476 2.00017695 2.20501527 2.62339071 - 30 Bq 0.4238 2.04697700 3.17695969 2.39287882 - 31 Bq 0.4238 2.70431319 1.98792851 3.29945784 + 1 K 19.0000 0.29935194 -0.32473562 0.37712730 Atomic Mass ----------- @@ -14417,77 +13823,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7951093836 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1733943362 1.1477180181 3.5711000291 + 10.7481698382 -11.6595654460 13.5406779587 - Forming initial guess at 27.9s + Forming initial guess at 27.8s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5141698876821738 - Starting SCF solution at 27.9s + Starting SCF solution at 27.8s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5141698876821738 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5141698876821738 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5141698876821738 Final RHF results ------------------ - Total SCF energy = -593.051196236307 - One-electron energy = -811.732789821613 - Two-electron energy = 219.476702968936 - Nuclear repulsion energy = -0.795109383631 + Total SCF energy = -593.036409585790 + One-electron energy = -811.998944604074 + Two-electron energy = 219.476704905967 + Nuclear repulsion energy = -0.514169887682 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5141698876821738 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00482928 0.03196559 0.09946026 - 2 Bq 0.0000 -0.24576623 -2.65232084 -0.49115977 - 3 Bq 0.0000 -0.67161927 -3.24638880 0.12658730 - 4 Bq 0.0000 -0.45289147 -2.95631915 -1.37465302 - 5 Bq 0.0000 2.63073645 -0.11111534 -0.05309510 - 6 Bq 0.0000 3.28229016 -0.23044751 0.63762475 - 7 Bq 0.0000 3.07406069 -0.22588411 -0.89346605 - 8 Bq 0.0000 -0.13531607 0.47604364 -2.60690890 - 9 Bq 0.0000 0.38975154 1.12759438 -3.07129359 - 10 Bq 0.0000 -0.92803678 0.32231905 -3.12056335 - 11 Bq 0.0000 0.13351234 -0.65578261 2.73273722 - 12 Bq 0.0000 0.79006893 -1.29871560 3.00004788 - 13 Bq 0.0000 0.07411522 0.00220289 3.42512741 - 14 Bq 0.0000 -2.70409330 0.41202680 0.35368540 - 15 Bq 0.0000 -2.97853573 0.70199517 1.22345628 - 16 Bq 0.0000 -3.15494476 0.95679835 -0.29116460 - 17 Bq 0.0000 0.25224205 2.65050825 0.33416885 - 18 Bq 0.0000 0.28666016 2.94725430 1.24343406 - 19 Bq 0.0000 -0.07671526 3.36971542 -0.20462515 - 20 Bq -0.8476 -1.97737491 -2.27681321 -3.63613300 - 21 Bq 0.4238 -2.29570934 -3.19042014 -3.88912878 - 22 Bq 0.4238 -2.75421806 -1.72435702 -3.33392909 - 23 Bq -0.8476 4.27071573 -2.21419190 -0.77666810 - 24 Bq 0.4238 3.95018387 -3.14618061 -0.94595616 - 25 Bq 0.4238 5.24045997 -2.23366234 -0.53331949 - 26 Bq -0.8476 -3.18369005 2.67878948 2.47898554 - 27 Bq 0.4238 -3.05820504 3.67150504 2.48700609 - 28 Bq 0.4238 -4.07056164 2.45075581 2.88224033 - 29 Bq -0.8476 2.00017695 2.20501527 2.62339071 - 30 Bq 0.4238 2.04697700 3.17695969 2.39287882 - 31 Bq 0.4238 2.70431319 1.98792851 3.29945784 + 1 K 19.0000 0.29935194 -0.32473562 0.37712730 Atomic Mass ----------- @@ -14495,13 +13881,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7951093836 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1733943362 1.1477180181 3.5711000291 + 10.7481698382 -11.6595654460 13.5406779587 @@ -14509,44 +13895,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.009126 0.060406 0.187953 -0.002723 -0.002060 -0.002580 - 2 Bq -0.464431 -5.012160 -0.928157 0.000000 0.000000 0.000000 - 3 Bq -1.269176 -6.134785 0.239215 0.000000 0.000000 0.000000 - 4 Bq -0.855841 -5.586633 -2.597718 0.000000 0.000000 0.000000 - 5 Bq 4.971371 -0.209978 -0.100335 0.000000 0.000000 0.000000 - 6 Bq 6.202629 -0.435483 1.204936 0.000000 0.000000 0.000000 - 7 Bq 5.809132 -0.426859 -1.688406 0.000000 0.000000 0.000000 - 8 Bq -0.255710 0.899592 -4.926343 0.000000 0.000000 0.000000 - 9 Bq 0.736524 2.130844 -5.803903 0.000000 0.000000 0.000000 - 10 Bq -1.753735 0.609095 -5.897010 0.000000 0.000000 0.000000 - 11 Bq 0.252302 -1.239249 5.164125 0.000000 0.000000 0.000000 - 12 Bq 1.493014 -2.454217 5.669268 0.000000 0.000000 0.000000 - 13 Bq 0.140057 0.004163 6.472552 0.000000 0.000000 0.000000 - 14 Bq -5.109995 0.778618 0.668368 0.000000 0.000000 0.000000 - 15 Bq -5.628616 1.326579 2.311997 0.000000 0.000000 0.000000 - 16 Bq -5.961981 1.808087 -0.550221 0.000000 0.000000 0.000000 - 17 Bq 0.476668 5.008734 0.631488 0.000000 0.000000 0.000000 - 18 Bq 0.541709 5.569503 2.349750 0.000000 0.000000 0.000000 - 19 Bq -0.144971 6.367839 -0.386685 0.000000 0.000000 0.000000 - 20 Bq -3.736697 -4.302553 -6.871295 -0.004195 -0.004908 -0.007940 - 21 Bq -4.338262 -6.029020 -7.349388 0.001534 0.002157 0.002670 - 22 Bq -5.204717 -3.258562 -6.300212 0.003069 0.001960 0.003832 - 23 Bq 8.070482 -4.184216 -1.467690 0.008581 -0.004512 -0.001761 - 24 Bq 7.464765 -5.945419 -1.787598 -0.003375 0.002714 0.000894 - 25 Bq 9.903033 -4.221010 -1.007828 -0.003277 0.001417 0.000396 - 26 Bq -6.016302 5.062178 4.684603 -0.006949 0.005780 0.005195 - 27 Bq -5.779170 6.938138 4.699760 0.002413 -0.002874 -0.001884 - 28 Bq -7.692246 4.631257 5.446644 0.002920 -0.001735 -0.001996 - 29 Bq 3.779786 4.166875 4.957490 0.008114 0.008795 0.010213 - 30 Bq 3.868226 6.003583 4.521885 -0.002861 -0.004388 -0.003198 - 31 Bq 5.110411 3.756640 6.235071 -0.003251 -0.002346 -0.003839 + 1 K 0.565693 -0.613661 0.712667 -0.004131 -0.001092 0.000056 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5141698876821738 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -14557,56 +13910,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00484864 0.03203856 0.10002099 - 2 Bq 0.0000 -0.24559869 -2.65347861 -0.49137964 - 3 Bq 0.0000 -0.67366025 -3.24931296 0.12318516 - 4 Bq 0.0000 -0.45563831 -2.96018081 -1.37328502 - 5 Bq 0.0000 2.63186350 -0.10970799 -0.05271501 - 6 Bq 0.0000 3.28635042 -0.23137268 0.63485756 - 7 Bq 0.0000 3.07832225 -0.22673725 -0.89118386 - 8 Bq 0.0000 -0.13552798 0.47656832 -2.60742895 - 9 Bq 0.0000 0.38664013 1.12817825 -3.07504919 - 10 Bq 0.0000 -0.92683968 0.32549391 -3.12409714 - 11 Bq 0.0000 0.13329863 -0.65627117 2.73405943 - 12 Bq 0.0000 0.79122640 -1.29657280 3.00443127 - 13 Bq 0.0000 0.07756206 0.00023078 3.42820728 - 14 Bq 0.0000 -2.70545103 0.41169857 0.35360025 - 15 Bq 0.0000 -2.98148002 0.70549329 1.22163670 - 16 Bq 0.0000 -3.15741324 0.95956995 -0.28789142 - 17 Bq 0.0000 0.25144508 2.65135948 0.33316014 - 18 Bq 0.0000 0.28463819 2.95218264 1.24123816 - 19 Bq 0.0000 -0.07765596 3.37413386 -0.20074593 - 20 Bq -0.8476 -1.97757812 -2.27711763 -3.63587113 - 21 Bq 0.4238 -2.29745752 -3.19014698 -3.88905615 - 22 Bq 0.4238 -2.75352922 -1.72334515 -3.33374262 - 23 Bq -0.8476 4.27101071 -2.21553723 -0.77686824 - 24 Bq 0.4238 3.95019942 -3.14737200 -0.94648152 - 25 Bq 0.4238 5.24076747 -2.23537676 -0.53359555 - 26 Bq -0.8476 -3.18293278 2.67907401 2.47844568 - 27 Bq 0.4238 -3.06927740 3.67402058 2.48530145 - 28 Bq 0.4238 -4.06659983 2.44041895 2.88433622 - 29 Bq -0.8476 2.00004907 2.20423925 2.62308231 - 30 Bq 0.4238 2.04730745 3.17615641 2.39254390 - 31 Bq 0.4238 2.70396743 1.98687542 3.29928844 + 1 K 19.0000 0.28315684 -0.33963824 0.38004745 Atomic Mass ----------- @@ -14614,77 +13937,171 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7955264056 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1740894505 1.1503379764 3.5912330958 + 10.1666878217 -12.1946408505 13.6455253048 + + + + Forming initial guess at 28.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5111848622601378 + + Starting SCF solution at 28.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5111848622601378 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5111848622601378 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5111848622601378 + + + Final RHF results + ------------------ + + Total SCF energy = -593.036252262684 + One-electron energy = -812.001777566309 + Two-electron energy = 219.476710165885 + Nuclear repulsion energy = -0.511184862260 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5111848622601378 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.28315684 -0.33963824 0.38004745 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 10.1666878217 -12.1946408505 13.6455253048 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.535089 -0.641823 0.718186 -0.004116 -0.001089 0.000091 + + Bq nuclear interaction energy = -0.5111848622601378 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.26682932 -0.35448561 0.38277315 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 9.5804518497 -12.7277327567 13.7433908470 Forming initial guess at 28.2s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5081896795127180 Starting SCF solution at 28.2s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5081896795127180 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5081896795127180 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5081896795127180 Final RHF results ------------------ - Total SCF energy = -593.051218270071 - One-electron energy = -811.732394833431 - Two-electron energy = 219.476702968936 - Nuclear repulsion energy = -0.795526405576 + Total SCF energy = -593.036094410064 + One-electron energy = -812.004620008475 + Two-electron energy = 219.476715277924 + Nuclear repulsion energy = -0.508189679513 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5081896795127180 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00484864 0.03203856 0.10002099 - 2 Bq 0.0000 -0.24559869 -2.65347861 -0.49137964 - 3 Bq 0.0000 -0.67366025 -3.24931296 0.12318516 - 4 Bq 0.0000 -0.45563831 -2.96018081 -1.37328502 - 5 Bq 0.0000 2.63186350 -0.10970799 -0.05271501 - 6 Bq 0.0000 3.28635042 -0.23137268 0.63485756 - 7 Bq 0.0000 3.07832225 -0.22673725 -0.89118386 - 8 Bq 0.0000 -0.13552798 0.47656832 -2.60742895 - 9 Bq 0.0000 0.38664013 1.12817825 -3.07504919 - 10 Bq 0.0000 -0.92683968 0.32549391 -3.12409714 - 11 Bq 0.0000 0.13329863 -0.65627117 2.73405943 - 12 Bq 0.0000 0.79122640 -1.29657280 3.00443127 - 13 Bq 0.0000 0.07756206 0.00023078 3.42820728 - 14 Bq 0.0000 -2.70545103 0.41169857 0.35360025 - 15 Bq 0.0000 -2.98148002 0.70549329 1.22163670 - 16 Bq 0.0000 -3.15741324 0.95956995 -0.28789142 - 17 Bq 0.0000 0.25144508 2.65135948 0.33316014 - 18 Bq 0.0000 0.28463819 2.95218264 1.24123816 - 19 Bq 0.0000 -0.07765596 3.37413386 -0.20074593 - 20 Bq -0.8476 -1.97757812 -2.27711763 -3.63587113 - 21 Bq 0.4238 -2.29745752 -3.19014698 -3.88905615 - 22 Bq 0.4238 -2.75352922 -1.72334515 -3.33374262 - 23 Bq -0.8476 4.27101071 -2.21553723 -0.77686824 - 24 Bq 0.4238 3.95019942 -3.14737200 -0.94648152 - 25 Bq 0.4238 5.24076747 -2.23537676 -0.53359555 - 26 Bq -0.8476 -3.18293278 2.67907401 2.47844568 - 27 Bq 0.4238 -3.06927740 3.67402058 2.48530145 - 28 Bq 0.4238 -4.06659983 2.44041895 2.88433622 - 29 Bq -0.8476 2.00004907 2.20423925 2.62308231 - 30 Bq 0.4238 2.04730745 3.17615641 2.39254390 - 31 Bq 0.4238 2.70396743 1.98687542 3.29928844 + 1 K 19.0000 0.26682932 -0.35448561 0.38277315 Atomic Mass ----------- @@ -14692,13 +14109,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7955264056 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1740894505 1.1503379764 3.5912330958 + 9.5804518497 -12.7277327567 13.7433908470 @@ -14706,44 +14123,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.009163 0.060544 0.189012 -0.002730 -0.002076 -0.002586 - 2 Bq -0.464114 -5.014347 -0.928573 0.000000 0.000000 0.000000 - 3 Bq -1.273033 -6.140311 0.232786 0.000000 0.000000 0.000000 - 4 Bq -0.861032 -5.593931 -2.595132 0.000000 0.000000 0.000000 - 5 Bq 4.973501 -0.207318 -0.099617 0.000000 0.000000 0.000000 - 6 Bq 6.210302 -0.437231 1.199707 0.000000 0.000000 0.000000 - 7 Bq 5.817186 -0.428471 -1.684093 0.000000 0.000000 0.000000 - 8 Bq -0.256111 0.900584 -4.927326 0.000000 0.000000 0.000000 - 9 Bq 0.730644 2.131948 -5.811000 0.000000 0.000000 0.000000 - 10 Bq -1.751473 0.615094 -5.903688 0.000000 0.000000 0.000000 - 11 Bq 0.251898 -1.240173 5.166623 0.000000 0.000000 0.000000 - 12 Bq 1.495201 -2.450167 5.677552 0.000000 0.000000 0.000000 - 13 Bq 0.146571 0.000436 6.478372 0.000000 0.000000 0.000000 - 14 Bq -5.112561 0.777997 0.668208 0.000000 0.000000 0.000000 - 15 Bq -5.634180 1.333189 2.308559 0.000000 0.000000 0.000000 - 16 Bq -5.966646 1.813324 -0.544036 0.000000 0.000000 0.000000 - 17 Bq 0.475162 5.010343 0.629581 0.000000 0.000000 0.000000 - 18 Bq 0.537888 5.578816 2.345600 0.000000 0.000000 0.000000 - 19 Bq -0.146748 6.376188 -0.379355 0.000000 0.000000 0.000000 - 20 Bq -3.737081 -4.303128 -6.870800 -0.004194 -0.004907 -0.007938 - 21 Bq -4.341565 -6.028504 -7.349250 0.001535 0.002156 0.002669 - 22 Bq -5.203416 -3.256650 -6.299860 0.003069 0.001960 0.003833 - 23 Bq 8.071040 -4.186758 -1.468068 0.008576 -0.004512 -0.001762 - 24 Bq 7.464794 -5.947671 -1.788591 -0.003373 0.002714 0.000894 - 25 Bq 9.903614 -4.224250 -1.008349 -0.003276 0.001417 0.000397 - 26 Bq -6.014871 5.062716 4.683583 -0.006951 0.005784 0.005196 - 27 Bq -5.800093 6.942892 4.696539 0.002412 -0.002864 -0.001875 - 28 Bq -7.684759 4.611723 5.450605 0.002928 -0.001734 -0.002005 - 29 Bq 3.779545 4.165408 4.956907 0.008120 0.008799 0.010218 - 30 Bq 3.868850 6.002065 4.521252 -0.002864 -0.004389 -0.003199 - 31 Bq 5.109758 3.754650 6.234751 -0.003253 -0.002347 -0.003842 + 1 K 0.504234 -0.669881 0.723336 -0.004102 -0.001086 0.000125 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5081896795127180 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -14754,56 +14138,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00488736 0.03218450 0.10114246 - 2 Bq 0.0000 -0.24526360 -2.65579416 -0.49181937 - 3 Bq 0.0000 -0.67774221 -3.25516128 0.11638089 - 4 Bq 0.0000 -0.46113198 -2.96790414 -1.37054901 - 5 Bq 0.0000 2.63411760 -0.10689329 -0.05195482 - 6 Bq 0.0000 3.29447092 -0.23322301 0.62932318 - 7 Bq 0.0000 3.08684537 -0.22844354 -0.88661948 - 8 Bq 0.0000 -0.13595180 0.47761770 -2.60846906 - 9 Bq 0.0000 0.38041731 1.12934599 -3.08256040 - 10 Bq 0.0000 -0.92444549 0.33184362 -3.13116473 - 11 Bq 0.0000 0.13287122 -0.65724830 2.73670386 - 12 Bq 0.0000 0.79354135 -1.29228720 3.01319804 - 13 Bq 0.0000 0.08445573 -0.00371345 3.43436702 - 14 Bq 0.0000 -2.70816650 0.41104211 0.35342996 - 15 Bq 0.0000 -2.98736859 0.71248953 1.21799755 - 16 Bq 0.0000 -3.16235019 0.96511315 -0.28134507 - 17 Bq 0.0000 0.24985113 2.65306195 0.33114271 - 18 Bq 0.0000 0.28059427 2.96203933 1.23684636 - 19 Bq 0.0000 -0.07953734 3.38297074 -0.19298749 - 20 Bq -0.8476 -1.97798454 -2.27772645 -3.63534740 - 21 Bq 0.4238 -2.30095390 -3.18960066 -3.88891089 - 22 Bq 0.4238 -2.75215156 -1.72132139 -3.33336970 - 23 Bq -0.8476 4.27160067 -2.21822789 -0.77726852 - 24 Bq 0.4238 3.95023052 -3.14975478 -0.94753223 - 25 Bq 0.4238 5.24138246 -2.23880559 -0.53414767 - 26 Bq -0.8476 -3.18141823 2.67964306 2.47736598 - 27 Bq 0.4238 -3.09142212 3.67905167 2.48189216 - 28 Bq 0.4238 -4.05867622 2.41974524 2.88852800 - 29 Bq -0.8476 1.99979332 2.20268720 2.62246551 - 30 Bq 0.4238 2.04796835 3.17454986 2.39187408 - 31 Bq 0.4238 2.70327593 1.98476923 3.29894963 + 1 K 19.0000 0.25038015 -0.36926871 0.38529596 Atomic Mass ----------- @@ -14811,77 +14165,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7963595358 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1754796791 1.1555778930 3.6314992292 + 8.9898475849 -13.2585169489 13.8339718866 Forming initial guess at 28.5s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5051875630459839 Starting SCF solution at 28.5s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5051875630459839 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5051875630459839 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5051875630459839 Final RHF results ------------------ - Total SCF energy = -593.051262292133 - One-electron energy = -811.731591782654 - Two-electron energy = 219.476689026301 - Nuclear repulsion energy = -0.796359535780 + Total SCF energy = -593.035936197603 + One-electron energy = -812.007468877393 + Two-electron energy = 219.476720242836 + Nuclear repulsion energy = -0.505187563046 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5051875630459839 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00488736 0.03218450 0.10114246 - 2 Bq 0.0000 -0.24526360 -2.65579416 -0.49181937 - 3 Bq 0.0000 -0.67774221 -3.25516128 0.11638089 - 4 Bq 0.0000 -0.46113198 -2.96790414 -1.37054901 - 5 Bq 0.0000 2.63411760 -0.10689329 -0.05195482 - 6 Bq 0.0000 3.29447092 -0.23322301 0.62932318 - 7 Bq 0.0000 3.08684537 -0.22844354 -0.88661948 - 8 Bq 0.0000 -0.13595180 0.47761770 -2.60846906 - 9 Bq 0.0000 0.38041731 1.12934599 -3.08256040 - 10 Bq 0.0000 -0.92444549 0.33184362 -3.13116473 - 11 Bq 0.0000 0.13287122 -0.65724830 2.73670386 - 12 Bq 0.0000 0.79354135 -1.29228720 3.01319804 - 13 Bq 0.0000 0.08445573 -0.00371345 3.43436702 - 14 Bq 0.0000 -2.70816650 0.41104211 0.35342996 - 15 Bq 0.0000 -2.98736859 0.71248953 1.21799755 - 16 Bq 0.0000 -3.16235019 0.96511315 -0.28134507 - 17 Bq 0.0000 0.24985113 2.65306195 0.33114271 - 18 Bq 0.0000 0.28059427 2.96203933 1.23684636 - 19 Bq 0.0000 -0.07953734 3.38297074 -0.19298749 - 20 Bq -0.8476 -1.97798454 -2.27772645 -3.63534740 - 21 Bq 0.4238 -2.30095390 -3.18960066 -3.88891089 - 22 Bq 0.4238 -2.75215156 -1.72132139 -3.33336970 - 23 Bq -0.8476 4.27160067 -2.21822789 -0.77726852 - 24 Bq 0.4238 3.95023052 -3.14975478 -0.94753223 - 25 Bq 0.4238 5.24138246 -2.23880559 -0.53414767 - 26 Bq -0.8476 -3.18141823 2.67964306 2.47736598 - 27 Bq 0.4238 -3.09142212 3.67905167 2.48189216 - 28 Bq 0.4238 -4.05867622 2.41974524 2.88852800 - 29 Bq -0.8476 1.99979332 2.20268720 2.62246551 - 30 Bq 0.4238 2.04796835 3.17454986 2.39187408 - 31 Bq 0.4238 2.70327593 1.98476923 3.29894963 + 1 K 19.0000 0.25038015 -0.36926871 0.38529596 Atomic Mass ----------- @@ -14889,13 +14223,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7963595358 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1754796791 1.1555778930 3.6314992292 + 8.9898475849 -13.2585169489 13.8339718866 @@ -14903,44 +14237,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.009236 0.060820 0.191132 -0.002743 -0.002106 -0.002599 - 2 Bq -0.463481 -5.018723 -0.929404 0.000000 0.000000 0.000000 - 3 Bq -1.280747 -6.151363 0.219928 0.000000 0.000000 0.000000 - 4 Bq -0.871413 -5.608526 -2.589962 0.000000 0.000000 0.000000 - 5 Bq 4.977760 -0.201999 -0.098180 0.000000 0.000000 0.000000 - 6 Bq 6.225647 -0.440728 1.189248 0.000000 0.000000 0.000000 - 7 Bq 5.833292 -0.431696 -1.675468 0.000000 0.000000 0.000000 - 8 Bq -0.256912 0.902567 -4.929292 0.000000 0.000000 0.000000 - 9 Bq 0.718884 2.134154 -5.825194 0.000000 0.000000 0.000000 - 10 Bq -1.746949 0.627094 -5.917043 0.000000 0.000000 0.000000 - 11 Bq 0.251090 -1.242019 5.171620 0.000000 0.000000 0.000000 - 12 Bq 1.499576 -2.442069 5.694119 0.000000 0.000000 0.000000 - 13 Bq 0.159598 -0.007017 6.490013 0.000000 0.000000 0.000000 - 14 Bq -5.117693 0.776757 0.667886 0.000000 0.000000 0.000000 - 15 Bq -5.645308 1.346410 2.301682 0.000000 0.000000 0.000000 - 16 Bq -5.975975 1.823799 -0.531665 0.000000 0.000000 0.000000 - 17 Bq 0.472150 5.013560 0.625769 0.000000 0.000000 0.000000 - 18 Bq 0.530246 5.597443 2.337301 0.000000 0.000000 0.000000 - 19 Bq -0.150304 6.392888 -0.364693 0.000000 0.000000 0.000000 - 20 Bq -3.737849 -4.304279 -6.869810 -0.004192 -0.004906 -0.007935 - 21 Bq -4.348172 -6.027471 -7.348976 0.001535 0.002154 0.002667 - 22 Bq -5.200812 -3.252826 -6.299155 0.003069 0.001959 0.003836 - 23 Bq 8.072155 -4.191843 -1.468825 0.008566 -0.004512 -0.001763 - 24 Bq 7.464853 -5.952173 -1.790576 -0.003370 0.002713 0.000895 - 25 Bq 9.904777 -4.230729 -1.009393 -0.003272 0.001418 0.000397 - 26 Bq -6.012009 5.063791 4.681543 -0.006956 0.005792 0.005197 - 27 Bq -5.841941 6.952400 4.690096 0.002411 -0.002846 -0.001857 - 28 Bq -7.669786 4.572655 5.458526 0.002944 -0.001732 -0.002022 - 29 Bq 3.779061 4.162475 4.955741 0.008133 0.008807 0.010229 - 30 Bq 3.870099 5.999029 4.519987 -0.002868 -0.004392 -0.003200 - 31 Bq 5.108451 3.750670 6.234111 -0.003257 -0.002348 -0.003846 + 1 K 0.473150 -0.697817 0.728104 -0.004086 -0.001082 0.000158 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5051875630459839 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -14951,56 +14252,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00496480 0.03247638 0.10338540 - 2 Bq 0.0000 -0.24459341 -2.66042525 -0.49269885 - 3 Bq 0.0000 -0.68590613 -3.26685792 0.10277235 - 4 Bq 0.0000 -0.47211934 -2.98335080 -1.36507699 - 5 Bq 0.0000 2.63862581 -0.10126389 -0.05043446 - 6 Bq 0.0000 3.31071194 -0.23692369 0.61825441 - 7 Bq 0.0000 3.10389162 -0.23185611 -0.87749072 - 8 Bq 0.0000 -0.13679944 0.47971644 -2.61054927 - 9 Bq 0.0000 0.36797166 1.13168146 -3.09758280 - 10 Bq 0.0000 -0.91965711 0.34454304 -3.14529990 - 11 Bq 0.0000 0.13201640 -0.65920256 2.74199272 - 12 Bq 0.0000 0.79817123 -1.28371600 3.03073158 - 13 Bq 0.0000 0.09824308 -0.01160190 3.44668650 - 14 Bq 0.0000 -2.71359743 0.40972919 0.35308937 - 15 Bq 0.0000 -2.99914575 0.72648201 1.21071924 - 16 Bq 0.0000 -3.17222408 0.97619956 -0.26825236 - 17 Bq 0.0000 0.24666324 2.65646690 0.32710786 - 18 Bq 0.0000 0.27250641 2.98175270 1.22806275 - 19 Bq 0.0000 -0.08330012 3.40064450 -0.17747062 - 20 Bq -0.8476 -1.97879738 -2.27894410 -3.63429993 - 21 Bq 0.4238 -2.30794665 -3.18850802 -3.88862037 - 22 Bq 0.4238 -2.74939624 -1.71727388 -3.33262385 - 23 Bq -0.8476 4.27278061 -2.22360922 -0.77806910 - 24 Bq 0.4238 3.95029271 -3.15452033 -0.94963366 - 25 Bq 0.4238 5.24261244 -2.24566324 -0.53525192 - 26 Bq -0.8476 -3.17838912 2.68078117 2.47520656 - 27 Bq 0.4238 -3.13571157 3.68911385 2.47507358 - 28 Bq 0.4238 -4.04282899 2.37839780 2.89691157 - 29 Bq -0.8476 1.99928183 2.19958310 2.62123190 - 30 Bq 0.4238 2.04929016 3.17133675 2.39053443 - 31 Bq 0.4238 2.70189293 1.98055685 3.29827201 + 1 K 19.0000 0.23381913 -0.38397760 0.38760831 Atomic Mass ----------- @@ -15008,77 +14279,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7980220858 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1782601364 1.1660577260 3.7120314960 + 8.3952277428 -13.7866366142 13.9169962635 Forming initial guess at 28.8s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5021816630811387 Starting SCF solution at 28.8s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5021816630811387 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5021816630811387 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5021816630811387 Final RHF results ------------------ - Total SCF energy = -593.051350141646 - One-electron energy = -811.730012656304 - Two-electron energy = 219.476684600434 - Nuclear repulsion energy = -0.798022085776 + Total SCF energy = -593.035777791131 + One-electron energy = -812.010321189506 + Two-electron energy = 219.476725061457 + Nuclear repulsion energy = -0.502181663081 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5021816630811387 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00496480 0.03247638 0.10338540 - 2 Bq 0.0000 -0.24459341 -2.66042525 -0.49269885 - 3 Bq 0.0000 -0.68590613 -3.26685792 0.10277235 - 4 Bq 0.0000 -0.47211934 -2.98335080 -1.36507699 - 5 Bq 0.0000 2.63862581 -0.10126389 -0.05043446 - 6 Bq 0.0000 3.31071194 -0.23692369 0.61825441 - 7 Bq 0.0000 3.10389162 -0.23185611 -0.87749072 - 8 Bq 0.0000 -0.13679944 0.47971644 -2.61054927 - 9 Bq 0.0000 0.36797166 1.13168146 -3.09758280 - 10 Bq 0.0000 -0.91965711 0.34454304 -3.14529990 - 11 Bq 0.0000 0.13201640 -0.65920256 2.74199272 - 12 Bq 0.0000 0.79817123 -1.28371600 3.03073158 - 13 Bq 0.0000 0.09824308 -0.01160190 3.44668650 - 14 Bq 0.0000 -2.71359743 0.40972919 0.35308937 - 15 Bq 0.0000 -2.99914575 0.72648201 1.21071924 - 16 Bq 0.0000 -3.17222408 0.97619956 -0.26825236 - 17 Bq 0.0000 0.24666324 2.65646690 0.32710786 - 18 Bq 0.0000 0.27250641 2.98175270 1.22806275 - 19 Bq 0.0000 -0.08330012 3.40064450 -0.17747062 - 20 Bq -0.8476 -1.97879738 -2.27894410 -3.63429993 - 21 Bq 0.4238 -2.30794665 -3.18850802 -3.88862037 - 22 Bq 0.4238 -2.74939624 -1.71727388 -3.33262385 - 23 Bq -0.8476 4.27278061 -2.22360922 -0.77806910 - 24 Bq 0.4238 3.95029271 -3.15452033 -0.94963366 - 25 Bq 0.4238 5.24261244 -2.24566324 -0.53525192 - 26 Bq -0.8476 -3.17838912 2.68078117 2.47520656 - 27 Bq 0.4238 -3.13571157 3.68911385 2.47507358 - 28 Bq 0.4238 -4.04282899 2.37839780 2.89691157 - 29 Bq -0.8476 1.99928183 2.19958310 2.62123190 - 30 Bq 0.4238 2.04929016 3.17133675 2.39053443 - 31 Bq 0.4238 2.70189293 1.98055685 3.29827201 + 1 K 19.0000 0.23381913 -0.38397760 0.38760831 Atomic Mass ----------- @@ -15086,13 +14337,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7980220858 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1782601364 1.1660577260 3.7120314960 + 8.3952277428 -13.7866366142 13.9169962635 @@ -15100,44 +14351,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.009382 0.061371 0.195370 -0.002770 -0.002168 -0.002624 - 2 Bq -0.462215 -5.027475 -0.931066 0.000000 0.000000 0.000000 - 3 Bq -1.296175 -6.173466 0.194212 0.000000 0.000000 0.000000 - 4 Bq -0.892176 -5.637716 -2.579621 0.000000 0.000000 0.000000 - 5 Bq 4.986280 -0.191361 -0.095307 0.000000 0.000000 0.000000 - 6 Bq 6.256338 -0.447721 1.168331 0.000000 0.000000 0.000000 - 7 Bq 5.865505 -0.438145 -1.658217 0.000000 0.000000 0.000000 - 8 Bq -0.258513 0.906533 -4.933223 0.000000 0.000000 0.000000 - 9 Bq 0.695366 2.138568 -5.853583 0.000000 0.000000 0.000000 - 10 Bq -1.737900 0.651092 -5.943755 0.000000 0.000000 0.000000 - 11 Bq 0.249475 -1.245712 5.181615 0.000000 0.000000 0.000000 - 12 Bq 1.508325 -2.425871 5.727252 0.000000 0.000000 0.000000 - 13 Bq 0.185652 -0.021924 6.513293 0.000000 0.000000 0.000000 - 14 Bq -5.127956 0.774276 0.667242 0.000000 0.000000 0.000000 - 15 Bq -5.667564 1.372852 2.287928 0.000000 0.000000 0.000000 - 16 Bq -5.994634 1.844750 -0.506923 0.000000 0.000000 0.000000 - 17 Bq 0.466126 5.019995 0.618144 0.000000 0.000000 0.000000 - 18 Bq 0.514962 5.634696 2.320702 0.000000 0.000000 0.000000 - 19 Bq -0.157414 6.426286 -0.335371 0.000000 0.000000 0.000000 - 20 Bq -3.739385 -4.306580 -6.867831 -0.004188 -0.004903 -0.007927 - 21 Bq -4.361387 -6.025406 -7.348427 0.001537 0.002149 0.002663 - 22 Bq -5.195606 -3.245177 -6.297746 0.003070 0.001957 0.003843 - 23 Bq 8.074385 -4.202012 -1.470337 0.008547 -0.004512 -0.001764 - 24 Bq 7.464971 -5.961179 -1.794547 -0.003362 0.002711 0.000896 - 25 Bq 9.907101 -4.243688 -1.011479 -0.003265 0.001419 0.000398 - 26 Bq -6.006285 5.065942 4.677462 -0.006966 0.005807 0.005200 - 27 Bq -5.925636 6.971414 4.677211 0.002407 -0.002808 -0.001821 - 28 Bq -7.639839 4.494520 5.474369 0.002976 -0.001727 -0.002056 - 29 Bq 3.778095 4.156609 4.953410 0.008159 0.008823 0.010250 - 30 Bq 3.872597 5.992957 4.517455 -0.002878 -0.004399 -0.003204 - 31 Bq 5.105837 3.742710 6.232830 -0.003265 -0.002349 -0.003854 + 1 K 0.441854 -0.725612 0.732473 -0.004071 -0.001077 0.000191 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5021816630811387 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -15148,56 +14366,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00511968 0.03306014 0.10787128 - 2 Bq 0.0000 -0.24325305 -2.66968743 -0.49445779 - 3 Bq 0.0000 -0.70223397 -3.29025120 0.07555527 - 4 Bq 0.0000 -0.49409406 -3.01424411 -1.35413294 - 5 Bq 0.0000 2.64764222 -0.09000508 -0.04739373 - 6 Bq 0.0000 3.34319396 -0.24432504 0.59611688 - 7 Bq 0.0000 3.13798411 -0.23868126 -0.85923321 - 8 Bq 0.0000 -0.13849471 0.48391394 -2.61470970 - 9 Bq 0.0000 0.34308037 1.13635241 -3.12762762 - 10 Bq 0.0000 -0.91008035 0.36994189 -3.17357024 - 11 Bq 0.0000 0.13030675 -0.66311108 2.75257044 - 12 Bq 0.0000 0.80743100 -1.26657360 3.06579867 - 13 Bq 0.0000 0.12581777 -0.02737881 3.47132546 - 14 Bq 0.0000 -2.72445930 0.40710334 0.35240819 - 15 Bq 0.0000 -3.02270005 0.75446697 1.19616263 - 16 Bq 0.0000 -3.19197188 0.99837237 -0.24206694 - 17 Bq 0.0000 0.24028745 2.66327678 0.31903816 - 18 Bq 0.0000 0.25633070 3.02117944 1.21049555 - 19 Bq 0.0000 -0.09082567 3.43599201 -0.14643686 - 20 Bq -0.8476 -1.98042306 -2.28137939 -3.63220500 - 21 Bq 0.4238 -2.32193215 -3.18632273 -3.88803933 - 22 Bq 0.4238 -2.74388560 -1.70917887 -3.33113215 - 23 Bq -0.8476 4.27514047 -2.23437188 -0.77967024 - 24 Bq 0.4238 3.95041711 -3.16405144 -0.95383652 - 25 Bq 0.4238 5.24507241 -2.25937856 -0.53746041 - 26 Bq -0.8476 -3.17233091 2.68305739 2.47088773 - 27 Bq 0.4238 -3.22429046 3.70923819 2.46143642 - 28 Bq 0.4238 -4.01113453 2.29570292 2.91367870 - 29 Bq -0.8476 1.99825883 2.19337490 2.61876468 - 30 Bq 0.4238 2.05193377 3.16491053 2.38785513 - 31 Bq 0.4238 2.69912692 1.97213209 3.29691676 + 1 K 19.0000 0.21715527 -0.39860133 0.38970356 Atomic Mass ----------- @@ -15205,77 +14393,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.8013321585 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1838210508 1.1870173922 3.8730960295 + 7.7969151014 -14.3116985088 13.9922258814 Forming initial guess at 29.2s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4991751011113983 Starting SCF solution at 29.2s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4991751011113983 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4991751011113983 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4991751011113983 Final RHF results ------------------ - Total SCF energy = -593.051525059269 - One-electron energy = -811.726863833033 - Two-electron energy = 219.476670932247 - Nuclear repulsion energy = -0.801332158483 + Total SCF energy = -593.035619354912 + One-electron energy = -812.013173988397 + Two-electron energy = 219.476729734596 + Nuclear repulsion energy = -0.499175101111 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4991751011113983 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00511968 0.03306014 0.10787128 - 2 Bq 0.0000 -0.24325305 -2.66968743 -0.49445779 - 3 Bq 0.0000 -0.70223397 -3.29025120 0.07555527 - 4 Bq 0.0000 -0.49409406 -3.01424411 -1.35413294 - 5 Bq 0.0000 2.64764222 -0.09000508 -0.04739373 - 6 Bq 0.0000 3.34319396 -0.24432504 0.59611688 - 7 Bq 0.0000 3.13798411 -0.23868126 -0.85923321 - 8 Bq 0.0000 -0.13849471 0.48391394 -2.61470970 - 9 Bq 0.0000 0.34308037 1.13635241 -3.12762762 - 10 Bq 0.0000 -0.91008035 0.36994189 -3.17357024 - 11 Bq 0.0000 0.13030675 -0.66311108 2.75257044 - 12 Bq 0.0000 0.80743100 -1.26657360 3.06579867 - 13 Bq 0.0000 0.12581777 -0.02737881 3.47132546 - 14 Bq 0.0000 -2.72445930 0.40710334 0.35240819 - 15 Bq 0.0000 -3.02270005 0.75446697 1.19616263 - 16 Bq 0.0000 -3.19197188 0.99837237 -0.24206694 - 17 Bq 0.0000 0.24028745 2.66327678 0.31903816 - 18 Bq 0.0000 0.25633070 3.02117944 1.21049555 - 19 Bq 0.0000 -0.09082567 3.43599201 -0.14643686 - 20 Bq -0.8476 -1.98042306 -2.28137939 -3.63220500 - 21 Bq 0.4238 -2.32193215 -3.18632273 -3.88803933 - 22 Bq 0.4238 -2.74388560 -1.70917887 -3.33113215 - 23 Bq -0.8476 4.27514047 -2.23437188 -0.77967024 - 24 Bq 0.4238 3.95041711 -3.16405144 -0.95383652 - 25 Bq 0.4238 5.24507241 -2.25937856 -0.53746041 - 26 Bq -0.8476 -3.17233091 2.68305739 2.47088773 - 27 Bq 0.4238 -3.22429046 3.70923819 2.46143642 - 28 Bq 0.4238 -4.01113453 2.29570292 2.91367870 - 29 Bq -0.8476 1.99825883 2.19337490 2.61876468 - 30 Bq 0.4238 2.05193377 3.16491053 2.38785513 - 31 Bq 0.4238 2.69912692 1.97213209 3.29691676 + 1 K 19.0000 0.21715527 -0.39860133 0.38970356 Atomic Mass ----------- @@ -15283,13 +14451,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.8013321585 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1838210508 1.1870173922 3.8730960295 + 7.7969151014 -14.3116985088 13.9922258814 @@ -15297,44 +14465,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.009675 0.062475 0.203847 -0.002822 -0.002293 -0.002670 - 2 Bq -0.459682 -5.044978 -0.934390 0.000000 0.000000 0.000000 - 3 Bq -1.327030 -6.217673 0.142779 0.000000 0.000000 0.000000 - 4 Bq -0.933702 -5.696095 -2.558940 0.000000 0.000000 0.000000 - 5 Bq 5.003318 -0.170085 -0.089561 0.000000 0.000000 0.000000 - 6 Bq 6.317721 -0.461707 1.126498 0.000000 0.000000 0.000000 - 7 Bq 5.929930 -0.451042 -1.623715 0.000000 0.000000 0.000000 - 8 Bq -0.261717 0.914465 -4.941085 0.000000 0.000000 0.000000 - 9 Bq 0.648328 2.147395 -5.910359 0.000000 0.000000 0.000000 - 10 Bq -1.719802 0.699089 -5.997178 0.000000 0.000000 0.000000 - 11 Bq 0.246244 -1.253098 5.201604 0.000000 0.000000 0.000000 - 12 Bq 1.525823 -2.393477 5.793519 0.000000 0.000000 0.000000 - 13 Bq 0.237761 -0.051738 6.559854 0.000000 0.000000 0.000000 - 14 Bq -5.148482 0.769314 0.665955 0.000000 0.000000 0.000000 - 15 Bq -5.712075 1.425736 2.260420 0.000000 0.000000 0.000000 - 16 Bq -6.031952 1.886650 -0.457440 0.000000 0.000000 0.000000 - 17 Bq 0.454077 5.032863 0.602895 0.000000 0.000000 0.000000 - 18 Bq 0.484395 5.709201 2.287505 0.000000 0.000000 0.000000 - 19 Bq -0.171636 6.493083 -0.276726 0.000000 0.000000 0.000000 - 20 Bq -3.742457 -4.311182 -6.863872 -0.004181 -0.004897 -0.007913 - 21 Bq -4.387816 -6.021277 -7.347329 0.001540 0.002139 0.002655 - 22 Bq -5.185192 -3.229880 -6.294927 0.003071 0.001954 0.003855 - 23 Bq 8.078844 -4.222351 -1.473363 0.008507 -0.004511 -0.001767 - 24 Bq 7.465206 -5.979190 -1.802490 -0.003346 0.002707 0.000899 - 25 Bq 9.911750 -4.269606 -1.015653 -0.003252 0.001421 0.000401 - 26 Bq -5.994836 5.070243 4.669301 -0.006986 0.005839 0.005205 - 27 Bq -6.093025 7.009444 4.651440 0.002397 -0.002735 -0.001750 - 28 Bq -7.579945 4.338249 5.506054 0.003040 -0.001715 -0.002127 - 29 Bq 3.776162 4.144878 4.948748 0.008212 0.008855 0.010291 - 30 Bq 3.877593 5.980814 4.512392 -0.002897 -0.004411 -0.003210 - 31 Bq 5.100610 3.726789 6.230269 -0.003282 -0.002353 -0.003871 + 1 K 0.410364 -0.753247 0.736433 -0.004055 -0.001071 0.000222 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.4991751011113983 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -15345,56 +14480,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00542944 0.03422765 0.11684304 - 2 Bq 0.0000 -0.24057232 -2.68821180 -0.49797568 - 3 Bq 0.0000 -0.73488965 -3.33703776 0.02112111 - 4 Bq 0.0000 -0.53804349 -3.07603073 -1.33224486 - 5 Bq 0.0000 2.66567504 -0.06748747 -0.04131228 - 6 Bq 0.0000 3.40815801 -0.25912774 0.55184181 - 7 Bq 0.0000 3.20616909 -0.25233155 -0.82271819 - 8 Bq 0.0000 -0.14188527 0.49230893 -2.62303057 - 9 Bq 0.0000 0.29329778 1.14569431 -3.18771724 - 10 Bq 0.0000 -0.89092683 0.42073958 -3.23011092 - 11 Bq 0.0000 0.12688747 -0.67092811 2.77372588 - 12 Bq 0.0000 0.82595053 -1.23228880 3.13593285 - 13 Bq 0.0000 0.18096714 -0.05893262 3.52060339 - 14 Bq 0.0000 -2.74618305 0.40185164 0.35104583 - 15 Bq 0.0000 -3.06980867 0.81043689 1.16704940 - 16 Bq 0.0000 -3.23146747 1.04271800 -0.18969610 - 17 Bq 0.0000 0.22753589 2.67689655 0.30289876 - 18 Bq 0.0000 0.22397927 3.10003292 1.17536113 - 19 Bq 0.0000 -0.10587677 3.50668703 -0.08436935 - 20 Bq -0.8476 -1.98367442 -2.28624999 -3.62801514 - 21 Bq 0.4238 -2.34990315 -3.18195216 -3.88687725 - 22 Bq 0.4238 -2.73286431 -1.69298884 -3.32814874 - 23 Bq -0.8476 4.27986021 -2.25589719 -0.78287253 - 24 Bq 0.4238 3.95066590 -3.18311365 -0.96224225 - 25 Bq 0.4238 5.24999234 -2.28680919 -0.54187740 - 26 Bq -0.8476 -3.16021449 2.68760983 2.46225006 - 27 Bq 0.4238 -3.40144824 3.74948689 2.43416211 - 28 Bq 0.4238 -3.94774561 2.13031317 2.94721295 - 29 Bq -0.8476 1.99621283 2.18095851 2.61383025 - 30 Bq 0.4238 2.05722098 3.15205810 2.38249653 - 31 Bq 0.4238 2.69359490 1.95528256 3.29420627 + 1 K 19.0000 0.20039679 -0.41312780 0.39157614 Atomic Mass ----------- @@ -15402,77 +14507,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.8078948300 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1949428798 1.2289367246 4.1952250965 + 7.1952054006 -14.8332684973 14.0594605188 Forming initial guess at 29.5s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4961708389992675 Starting SCF solution at 29.5s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4961708389992675 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4961708389992675 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4961708389992675 Final RHF results ------------------ - Total SCF energy = -593.051871910479 - One-electron energy = -811.720617984146 - Two-electron energy = 219.476640903659 - Nuclear repulsion energy = -0.807894829992 + Total SCF energy = -593.035461044862 + One-electron energy = -812.016024469225 + Two-electron energy = 219.476734263362 + Nuclear repulsion energy = -0.496170838999 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4961708389992675 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00542944 0.03422765 0.11684304 - 2 Bq 0.0000 -0.24057232 -2.68821180 -0.49797568 - 3 Bq 0.0000 -0.73488965 -3.33703776 0.02112111 - 4 Bq 0.0000 -0.53804349 -3.07603073 -1.33224486 - 5 Bq 0.0000 2.66567504 -0.06748747 -0.04131228 - 6 Bq 0.0000 3.40815801 -0.25912774 0.55184181 - 7 Bq 0.0000 3.20616909 -0.25233155 -0.82271819 - 8 Bq 0.0000 -0.14188527 0.49230893 -2.62303057 - 9 Bq 0.0000 0.29329778 1.14569431 -3.18771724 - 10 Bq 0.0000 -0.89092683 0.42073958 -3.23011092 - 11 Bq 0.0000 0.12688747 -0.67092811 2.77372588 - 12 Bq 0.0000 0.82595053 -1.23228880 3.13593285 - 13 Bq 0.0000 0.18096714 -0.05893262 3.52060339 - 14 Bq 0.0000 -2.74618305 0.40185164 0.35104583 - 15 Bq 0.0000 -3.06980867 0.81043689 1.16704940 - 16 Bq 0.0000 -3.23146747 1.04271800 -0.18969610 - 17 Bq 0.0000 0.22753589 2.67689655 0.30289876 - 18 Bq 0.0000 0.22397927 3.10003292 1.17536113 - 19 Bq 0.0000 -0.10587677 3.50668703 -0.08436935 - 20 Bq -0.8476 -1.98367442 -2.28624999 -3.62801514 - 21 Bq 0.4238 -2.34990315 -3.18195216 -3.88687725 - 22 Bq 0.4238 -2.73286431 -1.69298884 -3.32814874 - 23 Bq -0.8476 4.27986021 -2.25589719 -0.78287253 - 24 Bq 0.4238 3.95066590 -3.18311365 -0.96224225 - 25 Bq 0.4238 5.24999234 -2.28680919 -0.54187740 - 26 Bq -0.8476 -3.16021449 2.68760983 2.46225006 - 27 Bq 0.4238 -3.40144824 3.74948689 2.43416211 - 28 Bq 0.4238 -3.94774561 2.13031317 2.94721295 - 29 Bq -0.8476 1.99621283 2.18095851 2.61383025 - 30 Bq 0.4238 2.05722098 3.15205810 2.38249653 - 31 Bq 0.4238 2.69359490 1.95528256 3.29420627 + 1 K 19.0000 0.20039679 -0.41312780 0.39157614 Atomic Mass ----------- @@ -15480,13 +14565,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.8078948300 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1949428798 1.2289367246 4.1952250965 + 7.1952054006 -14.8332684973 14.0594605188 @@ -15494,44 +14579,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.010260 0.064681 0.220801 -0.002922 -0.002547 -0.002750 - 2 Bq -0.454616 -5.079984 -0.941038 0.000000 0.000000 0.000000 - 3 Bq -1.388740 -6.306087 0.039913 0.000000 0.000000 0.000000 - 4 Bq -1.016755 -5.812855 -2.517578 0.000000 0.000000 0.000000 - 5 Bq 5.037395 -0.127533 -0.078069 0.000000 0.000000 0.000000 - 6 Bq 6.440485 -0.489680 1.042830 0.000000 0.000000 0.000000 - 7 Bq 6.058781 -0.476837 -1.554712 0.000000 0.000000 0.000000 - 8 Bq -0.268124 0.930329 -4.956809 0.000000 0.000000 0.000000 - 9 Bq 0.554252 2.165048 -6.023912 0.000000 0.000000 0.000000 - 10 Bq -1.683608 0.795083 -6.104025 0.000000 0.000000 0.000000 - 11 Bq 0.239783 -1.267870 5.241582 0.000000 0.000000 0.000000 - 12 Bq 1.560820 -2.328688 5.926054 0.000000 0.000000 0.000000 - 13 Bq 0.341978 -0.111367 6.652976 0.000000 0.000000 0.000000 - 14 Bq -5.189533 0.759389 0.663380 0.000000 0.000000 0.000000 - 15 Bq -5.801097 1.531504 2.205404 0.000000 0.000000 0.000000 - 16 Bq -6.106588 1.970451 -0.358474 0.000000 0.000000 0.000000 - 17 Bq 0.429980 5.058601 0.572396 0.000000 0.000000 0.000000 - 18 Bq 0.423259 5.858213 2.221110 0.000000 0.000000 0.000000 - 19 Bq -0.200078 6.626678 -0.159435 0.000000 0.000000 0.000000 - 20 Bq -3.748601 -4.320386 -6.855954 -0.004167 -0.004886 -0.007884 - 21 Bq -4.440673 -6.013018 -7.345133 0.001546 0.002120 0.002639 - 22 Bq -5.164365 -3.199285 -6.289289 0.003073 0.001946 0.003881 - 23 Bq 8.087763 -4.263028 -1.479415 0.008429 -0.004509 -0.001773 - 24 Bq 7.465676 -6.015213 -1.818374 -0.003315 0.002698 0.000905 - 25 Bq 9.921047 -4.321443 -1.024000 -0.003226 0.001426 0.000405 - 26 Bq -5.971939 5.078846 4.652978 -0.007026 0.005902 0.005216 - 27 Bq -6.427805 7.085503 4.599899 0.002371 -0.002591 -0.001616 - 28 Bq -7.460157 4.025708 5.569425 0.003169 -0.001683 -0.002273 - 29 Bq 3.772295 4.121414 4.939423 0.008318 0.008921 0.010376 - 30 Bq 3.887584 5.956526 4.502266 -0.002934 -0.004437 -0.003223 - 31 Bq 5.090156 3.694948 6.225147 -0.003316 -0.002360 -0.003904 + 1 K 0.378695 -0.780698 0.739972 -0.004039 -0.001065 0.000253 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.4961708389992675 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -15542,56 +14594,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00518208 0.03329533 0.10967860 - 2 Bq 0.0000 -0.24285601 -2.67362261 -0.49522707 - 3 Bq 0.0000 -0.70728211 -3.29753676 0.06234691 - 4 Bq 0.0000 -0.50220805 -3.02559979 -1.34651879 - 5 Bq 0.0000 2.65157366 -0.08553170 -0.04619827 - 6 Bq 0.0000 3.35339622 -0.24678668 0.58411213 - 7 Bq 0.0000 3.14986131 -0.24095607 -0.84832150 - 8 Bq 0.0000 -0.13923694 0.48571878 -2.61660730 - 9 Bq 0.0000 0.33113303 1.13586653 -3.13805644 - 10 Bq 0.0000 -0.90336331 0.38073779 -3.18312198 - 11 Bq 0.0000 0.12975498 -0.66468168 2.75705416 - 12 Bq 0.0000 0.80875350 -1.25729425 3.07895566 - 13 Bq 0.0000 0.13716051 -0.03617326 3.47869904 - 14 Bq 0.0000 -2.72902970 0.40626806 0.35218957 - 15 Bq 0.0000 -3.03104008 0.76453608 1.18662534 - 16 Bq 0.0000 -3.19799480 1.00497713 -0.22873057 - 17 Bq 0.0000 0.23760787 2.66638187 0.31588017 - 18 Bq 0.0000 0.24962993 3.03555574 1.19872539 - 19 Bq 0.0000 -0.09191466 3.44600445 -0.13072093 - 20 Bq -0.8476 -1.98112457 -2.28237805 -3.63135954 - 21 Bq 0.4238 -2.32732712 -3.18485255 -3.88764761 - 22 Bq 0.4238 -2.74116641 -1.70622955 -3.33071139 - 23 Bq -0.8476 4.27609276 -2.23871165 -0.78031528 - 24 Bq 0.4238 3.95048019 -3.16783984 -0.95552167 - 25 Bq 0.4238 5.24602647 -2.26489904 -0.53835906 - 26 Bq -0.8476 -3.17098474 2.68549422 2.46977297 - 27 Bq 0.4238 -3.27044352 3.68046719 2.45810632 - 28 Bq 0.4238 -3.97052521 2.27514254 2.90834532 - 29 Bq -0.8476 1.99784775 2.19087575 2.61777103 - 30 Bq 0.4238 2.05300437 3.16227046 2.38679469 - 31 Bq 0.4238 2.69798979 1.96875577 3.29634588 + 1 K 19.0000 0.18355126 -0.42754365 0.39322164 Atomic Mass ----------- @@ -15599,77 +14621,55 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7960750970 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1860614993 1.1954618760 3.9379876563 + 6.5903700828 -15.3508665333 14.1185418720 - Forming initial guess at 29.8s + Forming initial guess at 29.7s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4931715664714136 - Starting SCF solution at 29.8s + Starting SCF solution at 29.7s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4931715664714136 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4931715664714136 Final RHF results ------------------ - Total SCF energy = -593.051248594197 - One-electron energy = -811.731838317942 - Two-electron energy = 219.476664820697 - Nuclear repulsion energy = -0.796075096952 + Total SCF energy = -593.035303001132 + One-electron energy = -812.018865698033 + Two-electron energy = 219.476734263373 + Nuclear repulsion energy = -0.493171566471 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4931715664714136 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00518208 0.03329533 0.10967860 - 2 Bq 0.0000 -0.24285601 -2.67362261 -0.49522707 - 3 Bq 0.0000 -0.70728211 -3.29753676 0.06234691 - 4 Bq 0.0000 -0.50220805 -3.02559979 -1.34651879 - 5 Bq 0.0000 2.65157366 -0.08553170 -0.04619827 - 6 Bq 0.0000 3.35339622 -0.24678668 0.58411213 - 7 Bq 0.0000 3.14986131 -0.24095607 -0.84832150 - 8 Bq 0.0000 -0.13923694 0.48571878 -2.61660730 - 9 Bq 0.0000 0.33113303 1.13586653 -3.13805644 - 10 Bq 0.0000 -0.90336331 0.38073779 -3.18312198 - 11 Bq 0.0000 0.12975498 -0.66468168 2.75705416 - 12 Bq 0.0000 0.80875350 -1.25729425 3.07895566 - 13 Bq 0.0000 0.13716051 -0.03617326 3.47869904 - 14 Bq 0.0000 -2.72902970 0.40626806 0.35218957 - 15 Bq 0.0000 -3.03104008 0.76453608 1.18662534 - 16 Bq 0.0000 -3.19799480 1.00497713 -0.22873057 - 17 Bq 0.0000 0.23760787 2.66638187 0.31588017 - 18 Bq 0.0000 0.24962993 3.03555574 1.19872539 - 19 Bq 0.0000 -0.09191466 3.44600445 -0.13072093 - 20 Bq -0.8476 -1.98112457 -2.28237805 -3.63135954 - 21 Bq 0.4238 -2.32732712 -3.18485255 -3.88764761 - 22 Bq 0.4238 -2.74116641 -1.70622955 -3.33071139 - 23 Bq -0.8476 4.27609276 -2.23871165 -0.78031528 - 24 Bq 0.4238 3.95048019 -3.16783984 -0.95552167 - 25 Bq 0.4238 5.24602647 -2.26489904 -0.53835906 - 26 Bq -0.8476 -3.17098474 2.68549422 2.46977297 - 27 Bq 0.4238 -3.27044352 3.68046719 2.45810632 - 28 Bq 0.4238 -3.97052521 2.27514254 2.90834532 - 29 Bq -0.8476 1.99784775 2.19087575 2.61777103 - 30 Bq 0.4238 2.05300437 3.16227046 2.38679469 - 31 Bq 0.4238 2.69798979 1.96875577 3.29634588 + 1 K 19.0000 0.18355126 -0.42754365 0.39322164 Atomic Mass ----------- @@ -15677,13 +14677,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7960750970 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1860614993 1.1954618760 3.9379876563 + 6.5903700828 -15.3508665333 14.1185418720 @@ -15691,44 +14691,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.009793 0.062919 0.207263 -0.002896 -0.002310 -0.002648 - 2 Bq -0.458931 -5.052414 -0.935843 0.000000 0.000000 0.000000 - 3 Bq -1.336569 -6.231441 0.117819 0.000000 0.000000 0.000000 - 4 Bq -0.949036 -5.717555 -2.544552 0.000000 0.000000 0.000000 - 5 Bq 5.010748 -0.161631 -0.087302 0.000000 0.000000 0.000000 - 6 Bq 6.337000 -0.466359 1.103812 0.000000 0.000000 0.000000 - 7 Bq 5.952375 -0.455341 -1.603095 0.000000 0.000000 0.000000 - 8 Bq -0.263120 0.917875 -4.944671 0.000000 0.000000 0.000000 - 9 Bq 0.625751 2.146477 -5.930067 0.000000 0.000000 0.000000 - 10 Bq -1.707109 0.719490 -6.015228 0.000000 0.000000 0.000000 - 11 Bq 0.245201 -1.256066 5.210077 0.000000 0.000000 0.000000 - 12 Bq 1.528323 -2.375942 5.818383 0.000000 0.000000 0.000000 - 13 Bq 0.259196 -0.068358 6.573788 0.000000 0.000000 0.000000 - 14 Bq -5.157118 0.767735 0.665542 0.000000 0.000000 0.000000 - 15 Bq -5.727835 1.444764 2.242397 0.000000 0.000000 0.000000 - 16 Bq -6.043334 1.899131 -0.432238 0.000000 0.000000 0.000000 - 17 Bq 0.449014 5.038731 0.596927 0.000000 0.000000 0.000000 - 18 Bq 0.471732 5.736369 2.265263 0.000000 0.000000 0.000000 - 19 Bq -0.173694 6.512004 -0.247027 0.000000 0.000000 0.000000 - 20 Bq -3.743783 -4.313069 -6.862275 -0.004179 -0.004895 -0.007907 - 21 Bq -4.398011 -6.018499 -7.346589 0.001541 0.002135 0.002652 - 22 Bq -5.180053 -3.224306 -6.294132 0.003071 0.001953 0.003861 - 23 Bq 8.080644 -4.230552 -1.474582 0.008492 -0.004511 -0.001768 - 24 Bq 7.465325 -5.986349 -1.805674 -0.003340 0.002705 0.000901 - 25 Bq 9.913553 -4.280039 -1.017351 -0.003247 0.001422 0.000402 - 26 Bq -5.992292 5.074848 4.667194 -0.006988 0.005848 0.005203 - 27 Bq -6.180242 6.955074 4.645147 0.002423 -0.002704 -0.001741 - 28 Bq -7.503205 4.299396 5.495976 0.003081 -0.001740 -0.002173 - 29 Bq 3.775385 4.140155 4.946870 0.008233 0.008868 0.010308 - 30 Bq 3.879616 5.975825 4.510388 -0.002904 -0.004416 -0.003213 - 31 Bq 5.098461 3.720409 6.229190 -0.003289 -0.002354 -0.003877 + 1 K 0.346862 -0.807940 0.743081 -0.004022 -0.001058 0.000283 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.4931715664714136 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -15739,56 +14706,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00518196 0.03333497 0.10995501 - 2 Bq 0.0000 -0.24301897 -2.67450573 -0.49543170 - 3 Bq 0.0000 -0.70671321 -3.29683274 0.06416539 - 4 Bq 0.0000 -0.50120283 -3.02431786 -1.34773835 - 5 Bq 0.0000 2.65254023 -0.08496666 -0.04607756 - 6 Bq 0.0000 3.35240227 -0.24637545 0.58606300 - 7 Bq 0.0000 3.14816694 -0.24048506 -0.84955576 - 8 Bq 0.0000 -0.13944196 0.48616235 -2.61722765 - 9 Bq 0.0000 0.33283561 1.13611525 -3.13679380 - 10 Bq 0.0000 -0.90437470 0.37930477 -3.18192694 - 11 Bq 0.0000 0.12988268 -0.66490578 2.75804367 - 12 Bq 0.0000 0.80874562 -1.25865595 3.07751518 - 13 Bq 0.0000 0.13572324 -0.03491273 3.47813783 - 14 Bq 0.0000 -2.72995630 0.40644847 0.35223615 - 15 Bq 0.0000 -3.02992448 0.76302515 1.18786376 - 16 Bq 0.0000 -3.19732017 1.00408216 -0.23070963 - 17 Bq 0.0000 0.23708916 2.66728058 0.31557539 - 18 Bq 0.0000 0.25052333 3.03314345 1.19937829 - 19 Bq 0.0000 -0.09212086 3.44530109 -0.13344210 - 20 Bq -0.8476 -1.98123059 -2.28254171 -3.63123494 - 21 Bq 0.4238 -2.32817873 -3.18470324 -3.88766082 - 22 Bq 0.4238 -2.74082531 -1.70576813 -3.33062010 - 23 Bq -0.8476 4.27621529 -2.23934062 -0.78040515 - 24 Bq 0.4238 3.95049138 -3.16839802 -0.95578477 - 25 Bq 0.4238 5.24615957 -2.26568402 -0.53850577 - 26 Bq -0.8476 -3.17068408 2.68565897 2.46951375 - 27 Bq 0.4238 -3.27546191 3.68072121 2.45731747 - 28 Bq 0.4238 -3.96798904 2.27103013 2.90933263 - 29 Bq -0.8476 1.99777331 2.19049859 2.61761626 - 30 Bq 0.4238 2.05314721 3.16188003 2.38663225 - 31 Bq 0.4238 2.69781174 1.96824462 3.29625503 + 1 K 19.0000 0.16662563 -0.44183406 0.39463694 Atomic Mass ----------- @@ -15796,77 +14733,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7961233257 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1860571753 1.1968851355 3.9479121093 + 5.9826588783 -15.8639609026 14.1693578217 - Forming initial guess at 30.2s + Forming initial guess at 29.9s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4901798945080379 - Starting SCF solution at 30.2s + Starting SCF solution at 29.9s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4901798945080379 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4901798945080379 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4901798945080379 Final RHF results ------------------ - Total SCF energy = -593.051251170147 - One-electron energy = -811.731792665094 - Two-electron energy = 219.476664820697 - Nuclear repulsion energy = -0.796123325750 + Total SCF energy = -593.035145365426 + One-electron energy = -812.021709941486 + Two-electron energy = 219.476744470567 + Nuclear repulsion energy = -0.490179894508 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4901798945080379 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00518196 0.03333497 0.10995501 - 2 Bq 0.0000 -0.24301897 -2.67450573 -0.49543170 - 3 Bq 0.0000 -0.70671321 -3.29683274 0.06416539 - 4 Bq 0.0000 -0.50120283 -3.02431786 -1.34773835 - 5 Bq 0.0000 2.65254023 -0.08496666 -0.04607756 - 6 Bq 0.0000 3.35240227 -0.24637545 0.58606300 - 7 Bq 0.0000 3.14816694 -0.24048506 -0.84955576 - 8 Bq 0.0000 -0.13944196 0.48616235 -2.61722765 - 9 Bq 0.0000 0.33283561 1.13611525 -3.13679380 - 10 Bq 0.0000 -0.90437470 0.37930477 -3.18192694 - 11 Bq 0.0000 0.12988268 -0.66490578 2.75804367 - 12 Bq 0.0000 0.80874562 -1.25865595 3.07751518 - 13 Bq 0.0000 0.13572324 -0.03491273 3.47813783 - 14 Bq 0.0000 -2.72995630 0.40644847 0.35223615 - 15 Bq 0.0000 -3.02992448 0.76302515 1.18786376 - 16 Bq 0.0000 -3.19732017 1.00408216 -0.23070963 - 17 Bq 0.0000 0.23708916 2.66728058 0.31557539 - 18 Bq 0.0000 0.25052333 3.03314345 1.19937829 - 19 Bq 0.0000 -0.09212086 3.44530109 -0.13344210 - 20 Bq -0.8476 -1.98123059 -2.28254171 -3.63123494 - 21 Bq 0.4238 -2.32817873 -3.18470324 -3.88766082 - 22 Bq 0.4238 -2.74082531 -1.70576813 -3.33062010 - 23 Bq -0.8476 4.27621529 -2.23934062 -0.78040515 - 24 Bq 0.4238 3.95049138 -3.16839802 -0.95578477 - 25 Bq 0.4238 5.24615957 -2.26568402 -0.53850577 - 26 Bq -0.8476 -3.17068408 2.68565897 2.46951375 - 27 Bq 0.4238 -3.27546191 3.68072121 2.45731747 - 28 Bq 0.4238 -3.96798904 2.27103013 2.90933263 - 29 Bq -0.8476 1.99777331 2.19049859 2.61761626 - 30 Bq 0.4238 2.05314721 3.16188003 2.38663225 - 31 Bq 0.4238 2.69781174 1.96824462 3.29625503 + 1 K 19.0000 0.16662563 -0.44183406 0.39463694 Atomic Mass ----------- @@ -15874,13 +14791,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7961233257 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1860571753 1.1968851355 3.9479121093 + 5.9826588783 -15.8639609026 14.1693578217 @@ -15888,44 +14805,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.009792 0.062994 0.207785 -0.002899 -0.002316 -0.002649 - 2 Bq -0.459239 -5.054083 -0.936230 0.000000 0.000000 0.000000 - 3 Bq -1.335494 -6.230111 0.121255 0.000000 0.000000 0.000000 - 4 Bq -0.947136 -5.715132 -2.546856 0.000000 0.000000 0.000000 - 5 Bq 5.012574 -0.160564 -0.087074 0.000000 0.000000 0.000000 - 6 Bq 6.335122 -0.465582 1.107498 0.000000 0.000000 0.000000 - 7 Bq 5.949173 -0.454451 -1.605428 0.000000 0.000000 0.000000 - 8 Bq -0.263507 0.918714 -4.945843 0.000000 0.000000 0.000000 - 9 Bq 0.628968 2.146947 -5.927681 0.000000 0.000000 0.000000 - 10 Bq -1.709020 0.716782 -6.012970 0.000000 0.000000 0.000000 - 11 Bq 0.245443 -1.256490 5.211947 0.000000 0.000000 0.000000 - 12 Bq 1.528308 -2.378515 5.815660 0.000000 0.000000 0.000000 - 13 Bq 0.256480 -0.065976 6.572727 0.000000 0.000000 0.000000 - 14 Bq -5.158869 0.768076 0.665630 0.000000 0.000000 0.000000 - 15 Bq -5.725727 1.441908 2.244737 0.000000 0.000000 0.000000 - 16 Bq -6.042059 1.897440 -0.435978 0.000000 0.000000 0.000000 - 17 Bq 0.448034 5.040429 0.596351 0.000000 0.000000 0.000000 - 18 Bq 0.473420 5.731810 2.266496 0.000000 0.000000 0.000000 - 19 Bq -0.174083 6.510675 -0.252169 0.000000 0.000000 0.000000 - 20 Bq -3.743983 -4.313378 -6.862039 -0.004178 -0.004895 -0.007906 - 21 Bq -4.399620 -6.018216 -7.346614 0.001542 0.002135 0.002652 - 22 Bq -5.179409 -3.223434 -6.293959 0.003071 0.001952 0.003862 - 23 Bq 8.080875 -4.231740 -1.474752 0.008489 -0.004511 -0.001769 - 24 Bq 7.465346 -5.987404 -1.806171 -0.003339 0.002705 0.000901 - 25 Bq 9.913804 -4.281522 -1.017628 -0.003246 0.001422 0.000402 - 26 Bq -5.991724 5.075160 4.666704 -0.006989 0.005850 0.005203 - 27 Bq -6.189725 6.955555 4.643657 0.002423 -0.002700 -0.001737 - 28 Bq -7.498412 4.291625 5.497841 0.003085 -0.001740 -0.002177 - 29 Bq 3.775244 4.139442 4.946577 0.008236 0.008871 0.010311 - 30 Bq 3.879886 5.975087 4.510081 -0.002905 -0.004417 -0.003213 - 31 Bq 5.098125 3.719443 6.229019 -0.003290 -0.002355 -0.003878 + 1 K 0.314877 -0.834945 0.745756 -0.004006 -0.001050 0.000312 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.4901798945080379 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -15936,56 +14820,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00518205 0.03330352 0.10973575 - 2 Bq 0.0000 -0.24288776 -2.67380257 -0.49526858 - 3 Bq 0.0000 -0.70718430 -3.29741781 0.06274668 - 4 Bq 0.0000 -0.50201134 -3.02534984 -1.34680747 - 5 Bq 0.0000 2.65177016 -0.08541398 -0.04617255 - 6 Bq 0.0000 3.35321995 -0.24670837 0.58454175 - 7 Bq 0.0000 3.14953482 -0.24086612 -0.84861506 - 8 Bq 0.0000 -0.13927844 0.48580897 -2.61673246 - 9 Bq 0.0000 0.33150604 1.13594696 -3.13781864 - 10 Bq 0.0000 -0.90360753 0.38043667 -3.18290092 - 11 Bq 0.0000 0.12977956 -0.66472811 2.75725598 - 12 Bq 0.0000 0.80878055 -1.25760082 3.07867142 - 13 Bq 0.0000 0.13686366 -0.03588613 3.47861344 - 14 Bq 0.0000 -2.72921900 0.40630252 0.35219837 - 15 Bq 0.0000 -3.03082395 0.76424093 1.18692156 - 16 Bq 0.0000 -3.19787713 1.00481994 -0.22916679 - 17 Bq 0.0000 0.23750177 2.66656306 0.31581458 - 18 Bq 0.0000 0.24981556 3.03508498 1.19892734 - 19 Bq 0.0000 -0.09197651 3.44590448 -0.13130960 - 20 Bq -0.8476 -1.98114665 -2.28241194 -3.63133378 - 21 Bq 0.4238 -2.32750233 -3.18481974 -3.88764981 - 22 Bq 0.4238 -2.74109425 -1.70613524 -3.33069311 - 23 Bq -0.8476 4.27611810 -2.23884171 -0.78033386 - 24 Bq 0.4238 3.95048255 -3.16795509 -0.95557604 - 25 Bq 0.4238 5.24605388 -2.26506133 -0.53838942 - 26 Bq -0.8476 -3.17092706 2.68553244 2.46972143 - 27 Bq 0.4238 -3.27148568 3.68039352 2.45795356 - 28 Bq 0.4238 -3.96992507 2.27435252 2.90850655 - 29 Bq -0.8476 1.99783237 2.19079778 2.61773903 - 30 Bq 0.4238 2.05303392 3.16218957 2.38676117 - 31 Bq 0.4238 2.69795290 1.96865014 3.29632702 + 1 K 19.0000 0.14962632 -0.45598262 0.39582032 Atomic Mass ----------- @@ -15993,77 +14847,55 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7960631578 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1860606053 1.1957561479 3.9400396275 + 5.3723021643 -16.3719619137 14.2118468815 - Forming initial guess at 30.5s + Forming initial guess at 30.1s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4871984225130698 - Starting SCF solution at 30.5s + Starting SCF solution at 30.1s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4871984225130698 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4871984225130698 Final RHF results ------------------ - Total SCF energy = -593.051247973280 - One-electron energy = -811.731849636149 - Two-electron energy = 219.476664820697 - Nuclear repulsion energy = -0.796063157828 + Total SCF energy = -593.034988268980 + One-electron energy = -812.024534317040 + Two-electron energy = 219.476744470573 + Nuclear repulsion energy = -0.487198422513 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4871984225130698 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00518205 0.03330352 0.10973575 - 2 Bq 0.0000 -0.24288776 -2.67380257 -0.49526858 - 3 Bq 0.0000 -0.70718430 -3.29741781 0.06274668 - 4 Bq 0.0000 -0.50201134 -3.02534984 -1.34680747 - 5 Bq 0.0000 2.65177016 -0.08541398 -0.04617255 - 6 Bq 0.0000 3.35321995 -0.24670837 0.58454175 - 7 Bq 0.0000 3.14953482 -0.24086612 -0.84861506 - 8 Bq 0.0000 -0.13927844 0.48580897 -2.61673246 - 9 Bq 0.0000 0.33150604 1.13594696 -3.13781864 - 10 Bq 0.0000 -0.90360753 0.38043667 -3.18290092 - 11 Bq 0.0000 0.12977956 -0.66472811 2.75725598 - 12 Bq 0.0000 0.80878055 -1.25760082 3.07867142 - 13 Bq 0.0000 0.13686366 -0.03588613 3.47861344 - 14 Bq 0.0000 -2.72921900 0.40630252 0.35219837 - 15 Bq 0.0000 -3.03082395 0.76424093 1.18692156 - 16 Bq 0.0000 -3.19787713 1.00481994 -0.22916679 - 17 Bq 0.0000 0.23750177 2.66656306 0.31581458 - 18 Bq 0.0000 0.24981556 3.03508498 1.19892734 - 19 Bq 0.0000 -0.09197651 3.44590448 -0.13130960 - 20 Bq -0.8476 -1.98114665 -2.28241194 -3.63133378 - 21 Bq 0.4238 -2.32750233 -3.18481974 -3.88764981 - 22 Bq 0.4238 -2.74109425 -1.70613524 -3.33069311 - 23 Bq -0.8476 4.27611810 -2.23884171 -0.78033386 - 24 Bq 0.4238 3.95048255 -3.16795509 -0.95557604 - 25 Bq 0.4238 5.24605388 -2.26506133 -0.53838942 - 26 Bq -0.8476 -3.17092706 2.68553244 2.46972143 - 27 Bq 0.4238 -3.27148568 3.68039352 2.45795356 - 28 Bq 0.4238 -3.96992507 2.27435252 2.90850655 - 29 Bq -0.8476 1.99783237 2.19079778 2.61773903 - 30 Bq 0.4238 2.05303392 3.16218957 2.38676117 - 31 Bq 0.4238 2.69795290 1.96865014 3.29632702 + 1 K 19.0000 0.14962632 -0.45598262 0.39582032 Atomic Mass ----------- @@ -16071,13 +14903,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7960631578 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1860606053 1.1957561479 3.9400396275 + 5.3723021643 -16.3719619137 14.2118468815 @@ -16085,90 +14917,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.009793 0.062935 0.207371 -0.002896 -0.002311 -0.002648 - 2 Bq -0.458991 -5.052754 -0.935922 0.000000 0.000000 0.000000 - 3 Bq -1.336385 -6.231216 0.118574 0.000000 0.000000 0.000000 - 4 Bq -0.948664 -5.717082 -2.545097 0.000000 0.000000 0.000000 - 5 Bq 5.011119 -0.161409 -0.087253 0.000000 0.000000 0.000000 - 6 Bq 6.336667 -0.466211 1.104624 0.000000 0.000000 0.000000 - 7 Bq 5.951758 -0.455171 -1.603650 0.000000 0.000000 0.000000 - 8 Bq -0.263198 0.918046 -4.944907 0.000000 0.000000 0.000000 - 9 Bq 0.626456 2.146628 -5.929617 0.000000 0.000000 0.000000 - 10 Bq -1.707571 0.718921 -6.014811 0.000000 0.000000 0.000000 - 11 Bq 0.245248 -1.256154 5.210458 0.000000 0.000000 0.000000 - 12 Bq 1.528374 -2.376521 5.817845 0.000000 0.000000 0.000000 - 13 Bq 0.258635 -0.067815 6.573626 0.000000 0.000000 0.000000 - 14 Bq -5.157476 0.767800 0.665558 0.000000 0.000000 0.000000 - 15 Bq -5.727427 1.444206 2.242957 0.000000 0.000000 0.000000 - 16 Bq -6.043112 1.898834 -0.433062 0.000000 0.000000 0.000000 - 17 Bq 0.448813 5.039074 0.596803 0.000000 0.000000 0.000000 - 18 Bq 0.472083 5.735479 2.265644 0.000000 0.000000 0.000000 - 19 Bq -0.173810 6.511815 -0.248139 0.000000 0.000000 0.000000 - 20 Bq -3.743824 -4.313133 -6.862226 -0.004178 -0.004895 -0.007907 - 21 Bq -4.398342 -6.018437 -7.346593 0.001541 0.002135 0.002652 - 22 Bq -5.179917 -3.224128 -6.294097 0.003071 0.001952 0.003861 - 23 Bq 8.080692 -4.230797 -1.474617 0.008491 -0.004511 -0.001768 - 24 Bq 7.465330 -5.986567 -1.805777 -0.003339 0.002705 0.000901 - 25 Bq 9.913604 -4.280345 -1.017408 -0.003247 0.001422 0.000402 - 26 Bq -5.992183 5.074920 4.667097 -0.006988 0.005848 0.005203 - 27 Bq -6.182212 6.954935 4.644859 0.002423 -0.002704 -0.001740 - 28 Bq -7.502071 4.297903 5.496280 0.003082 -0.001740 -0.002173 - 29 Bq 3.775356 4.140007 4.946809 0.008233 0.008869 0.010309 - 30 Bq 3.879672 5.975672 4.510325 -0.002904 -0.004417 -0.003213 - 31 Bq 5.098392 3.720209 6.229155 -0.003289 -0.002354 -0.003878 + 1 K 0.282753 -0.861682 0.747992 -0.003989 -0.001042 0.000340 - - Task times cpu: 24.5s wall: 27.1s - - - NWChem Input Module - ------------------- - - - Prepare Module - -------------- - - Force field amber - - Directory standard files /home/edo/nwchem/src/data/amber_s/ - Directory extensions files /home/edo/nwchem/src/data/amber_x/ - Directory user preferences files /home/edo/nwchem/src/data/amber_u/ - Directory temporary files ./ - - Using existing topology K6H2O.top - Topology K6H2O.top - - Read restart K6H2O_em.qrs - - Created pdb Kaq_opt.pdb - - Created restart K6H2O_md.rst - - Created restart K6H2O_em.rst - - Topology K6H2O.top - - - Task times cpu: 0.1s wall: 0.1s - - - NWChem Input Module - ------------------- - - - - Unable to read previous box pair list - - Packing solute in 2 integers : 7 7 - significant bits : 6 5 2 3 4 4 4 4 6 2 2 3 3 3 - Packing solvent in 1 integers : 4 - significant bits : 9 5 2 2 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 + Bq nuclear interaction energy = -0.4871984225130698 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -16179,56 +14932,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00518210 0.03330350 0.10973580 - 2 Bq 0.0000 -0.24288780 -2.67380260 -0.49526860 - 3 Bq 0.0000 -0.70718430 -3.29741780 0.06274670 - 4 Bq 0.0000 -0.50201130 -3.02534980 -1.34680750 - 5 Bq 0.0000 2.65177020 -0.08541400 -0.04617250 - 6 Bq 0.0000 3.35322000 -0.24670840 0.58454180 - 7 Bq 0.0000 3.14953480 -0.24086610 -0.84861510 - 8 Bq 0.0000 -0.13927840 0.48580900 -2.61673250 - 9 Bq 0.0000 0.33150600 1.13594700 -3.13781860 - 10 Bq 0.0000 -0.90360750 0.38043670 -3.18290090 - 11 Bq 0.0000 0.12977960 -0.66472810 2.75725600 - 12 Bq 0.0000 0.80878050 -1.25760080 3.07867140 - 13 Bq 0.0000 0.13686370 -0.03588610 3.47861340 - 14 Bq 0.0000 -2.72921900 0.40630250 0.35219840 - 15 Bq 0.0000 -3.03082400 0.76424090 1.18692160 - 16 Bq 0.0000 -3.19787710 1.00481990 -0.22916680 - 17 Bq 0.0000 0.23750180 2.66656310 0.31581460 - 18 Bq 0.0000 0.24981560 3.03508500 1.19892730 - 19 Bq 0.0000 -0.09197650 3.44590450 -0.13130960 - 20 Bq -0.8476 -1.98114660 -2.28241190 -3.63133380 - 21 Bq 0.4238 -2.32750230 -3.18481970 -3.88764980 - 22 Bq 0.4238 -2.74109430 -1.70613520 -3.33069310 - 23 Bq -0.8476 4.27611810 -2.23884170 -0.78033390 - 24 Bq 0.4238 3.95048260 -3.16795510 -0.95557600 - 25 Bq 0.4238 5.24605390 -2.26506130 -0.53838940 - 26 Bq -0.8476 -3.17092710 2.68553240 2.46972140 - 27 Bq 0.4238 -3.27148570 3.68039350 2.45795360 - 28 Bq 0.4238 -3.96992510 2.27435250 2.90850650 - 29 Bq -0.8476 1.99783240 2.19079780 2.61773900 - 30 Bq 0.4238 2.05303390 3.16218960 2.38676120 - 31 Bq 0.4238 2.69795290 1.96865010 3.29632700 + 1 K 19.0000 0.13255927 -0.46997108 0.39677161 Atomic Mass ----------- @@ -16236,77 +14959,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7960631614 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1860622318 1.1957552993 3.9400412681 + 4.7595131621 -16.8742148424 14.2460028268 - Forming initial guess at 31.0s + Forming initial guess at 30.4s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4842296409067863 - Starting SCF solution at 31.0s + Starting SCF solution at 30.4s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4842296409067863 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4842296409067863 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4842296409067863 Final RHF results ------------------ - Total SCF energy = -593.051247973467 - One-electron energy = -811.731849632759 - Two-electron energy = 219.476664820697 - Nuclear repulsion energy = -0.796063161405 + Total SCF energy = -593.034831848306 + One-electron energy = -812.027353917845 + Two-electron energy = 219.476751710446 + Nuclear repulsion energy = -0.484229640907 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4842296409067863 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00518210 0.03330350 0.10973580 - 2 Bq 0.0000 -0.24288780 -2.67380260 -0.49526860 - 3 Bq 0.0000 -0.70718430 -3.29741780 0.06274670 - 4 Bq 0.0000 -0.50201130 -3.02534980 -1.34680750 - 5 Bq 0.0000 2.65177020 -0.08541400 -0.04617250 - 6 Bq 0.0000 3.35322000 -0.24670840 0.58454180 - 7 Bq 0.0000 3.14953480 -0.24086610 -0.84861510 - 8 Bq 0.0000 -0.13927840 0.48580900 -2.61673250 - 9 Bq 0.0000 0.33150600 1.13594700 -3.13781860 - 10 Bq 0.0000 -0.90360750 0.38043670 -3.18290090 - 11 Bq 0.0000 0.12977960 -0.66472810 2.75725600 - 12 Bq 0.0000 0.80878050 -1.25760080 3.07867140 - 13 Bq 0.0000 0.13686370 -0.03588610 3.47861340 - 14 Bq 0.0000 -2.72921900 0.40630250 0.35219840 - 15 Bq 0.0000 -3.03082400 0.76424090 1.18692160 - 16 Bq 0.0000 -3.19787710 1.00481990 -0.22916680 - 17 Bq 0.0000 0.23750180 2.66656310 0.31581460 - 18 Bq 0.0000 0.24981560 3.03508500 1.19892730 - 19 Bq 0.0000 -0.09197650 3.44590450 -0.13130960 - 20 Bq -0.8476 -1.98114660 -2.28241190 -3.63133380 - 21 Bq 0.4238 -2.32750230 -3.18481970 -3.88764980 - 22 Bq 0.4238 -2.74109430 -1.70613520 -3.33069310 - 23 Bq -0.8476 4.27611810 -2.23884170 -0.78033390 - 24 Bq 0.4238 3.95048260 -3.16795510 -0.95557600 - 25 Bq 0.4238 5.24605390 -2.26506130 -0.53838940 - 26 Bq -0.8476 -3.17092710 2.68553240 2.46972140 - 27 Bq 0.4238 -3.27148570 3.68039350 2.45795360 - 28 Bq 0.4238 -3.96992510 2.27435250 2.90850650 - 29 Bq -0.8476 1.99783240 2.19079780 2.61773900 - 30 Bq 0.4238 2.05303390 3.16218960 2.38676120 - 31 Bq 0.4238 2.69795290 1.96865010 3.29632700 + 1 K 19.0000 0.13255927 -0.46997108 0.39677161 Atomic Mass ----------- @@ -16314,13 +15017,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7960631614 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1860622318 1.1957552993 3.9400412681 + 4.7595131621 -16.8742148424 14.2460028268 @@ -16328,44 +15031,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.009793 0.062934 0.207371 -0.002896 -0.002311 -0.002648 - 2 Bq -0.458991 -5.052754 -0.935922 0.000000 0.000000 0.000000 - 3 Bq -1.336385 -6.231216 0.118574 0.000000 0.000000 0.000000 - 4 Bq -0.948664 -5.717082 -2.545097 0.000000 0.000000 0.000000 - 5 Bq 5.011119 -0.161409 -0.087253 0.000000 0.000000 0.000000 - 6 Bq 6.336667 -0.466211 1.104624 0.000000 0.000000 0.000000 - 7 Bq 5.951758 -0.455171 -1.603650 0.000000 0.000000 0.000000 - 8 Bq -0.263198 0.918046 -4.944907 0.000000 0.000000 0.000000 - 9 Bq 0.626456 2.146629 -5.929617 0.000000 0.000000 0.000000 - 10 Bq -1.707571 0.718921 -6.014811 0.000000 0.000000 0.000000 - 11 Bq 0.245248 -1.256154 5.210458 0.000000 0.000000 0.000000 - 12 Bq 1.528374 -2.376521 5.817845 0.000000 0.000000 0.000000 - 13 Bq 0.258635 -0.067815 6.573626 0.000000 0.000000 0.000000 - 14 Bq -5.157476 0.767800 0.665558 0.000000 0.000000 0.000000 - 15 Bq -5.727427 1.444206 2.242957 0.000000 0.000000 0.000000 - 16 Bq -6.043111 1.898834 -0.433062 0.000000 0.000000 0.000000 - 17 Bq 0.448813 5.039074 0.596803 0.000000 0.000000 0.000000 - 18 Bq 0.472083 5.735479 2.265644 0.000000 0.000000 0.000000 - 19 Bq -0.173810 6.511815 -0.248139 0.000000 0.000000 0.000000 - 20 Bq -3.743824 -4.313133 -6.862226 -0.004178 -0.004895 -0.007907 - 21 Bq -4.398342 -6.018437 -7.346593 0.001541 0.002135 0.002652 - 22 Bq -5.179917 -3.224128 -6.294097 0.003071 0.001952 0.003861 - 23 Bq 8.080692 -4.230797 -1.474617 0.008491 -0.004511 -0.001768 - 24 Bq 7.465330 -5.986567 -1.805777 -0.003339 0.002705 0.000901 - 25 Bq 9.913604 -4.280345 -1.017408 -0.003247 0.001422 0.000402 - 26 Bq -5.992183 5.074920 4.667097 -0.006988 0.005848 0.005203 - 27 Bq -6.182212 6.954935 4.644859 0.002423 -0.002704 -0.001740 - 28 Bq -7.502071 4.297903 5.496280 0.003082 -0.001740 -0.002173 - 29 Bq 3.775356 4.140008 4.946809 0.008233 0.008869 0.010309 - 30 Bq 3.879672 5.975672 4.510325 -0.002904 -0.004417 -0.003213 - 31 Bq 5.098392 3.720209 6.229155 -0.003289 -0.002354 -0.003878 + 1 K 0.250501 -0.888117 0.749790 -0.003972 -0.001033 0.000367 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 + Bq nuclear interaction energy = -0.4842296409067863 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -16376,56 +15046,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00517736 0.03330840 0.10975744 - 2 Bq 0.0000 -0.24300979 -2.67400973 -0.49532728 - 3 Bq 0.0000 -0.70647333 -3.29645444 0.06468445 - 4 Bq 0.0000 -0.50084725 -3.02378565 -1.34798527 - 5 Bq 0.0000 2.65202702 -0.08542769 -0.04619286 - 6 Bq 0.0000 3.35185415 -0.24629208 0.58643155 - 7 Bq 0.0000 3.14768412 -0.24043222 -0.85002533 - 8 Bq 0.0000 -0.13933905 0.48592562 -2.61694211 - 9 Bq 0.0000 0.33329569 1.13608255 -3.13632766 - 10 Bq 0.0000 -0.90461625 0.37885881 -3.18150965 - 11 Bq 0.0000 0.12989330 -0.66473792 2.75748284 - 12 Bq 0.0000 0.80863625 -1.25899120 3.07688863 - 13 Bq 0.0000 0.13524103 -0.03458702 3.47771214 - 14 Bq 0.0000 -2.72940425 0.40646795 0.35224107 - 15 Bq 0.0000 -3.02956937 0.76264406 1.18823657 - 16 Bq 0.0000 -3.19701998 1.00379470 -0.23118441 - 17 Bq 0.0000 0.23740684 2.66684189 0.31587514 - 18 Bq 0.0000 0.25079963 3.03267760 1.20008884 - 19 Bq 0.0000 -0.09197107 3.44470104 -0.13389634 - 20 Bq -0.8476 -1.98115709 -2.28243110 -3.63132625 - 21 Bq 0.4238 -2.32756770 -3.18480855 -3.88767676 - 22 Bq 0.4238 -2.74107374 -1.70611363 -3.33068397 - 23 Bq -0.8476 4.27611648 -2.23887416 -0.78033666 - 24 Bq 0.4238 3.95048528 -3.16798569 -0.95559863 - 25 Bq 0.4238 5.24605600 -2.26509388 -0.53840589 - 26 Bq -0.8476 -3.17092415 2.68553858 2.46969790 - 27 Bq 0.4238 -3.27154154 3.68039397 2.45788359 - 28 Bq 0.4238 -3.96979668 2.27434645 2.90870177 - 29 Bq -0.8476 1.99782091 2.19077102 2.61772617 - 30 Bq 0.4238 2.05303716 3.16216174 2.38674625 - 31 Bq 0.4238 2.69793867 1.96861474 3.29631455 + 1 K 19.0000 0.11542998 -0.48377920 0.39749231 Atomic Mass ----------- @@ -16433,77 +15073,395 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7960742976 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1858922159 1.1959313259 3.9408182535 + 4.1444898057 -17.3699923047 14.2718794165 - Forming initial guess at 31.4s + Forming initial guess at 30.7s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4812758262844954 + + Starting SCF solution at 30.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4812758262844954 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4812758262844954 + + + Final RHF results + ------------------ + + Total SCF energy = -593.034676218018 + One-electron energy = -812.030152102172 + Two-electron energy = 219.476751710438 + Nuclear repulsion energy = -0.481275826284 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4812758262844954 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.11542998 -0.48377920 0.39749231 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 4.1444898057 -17.3699923047 14.2718794165 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.218131 -0.914210 0.751152 -0.003955 -0.001023 0.000393 + + Bq nuclear interaction energy = -0.4812758262844954 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.09824360 -0.49738444 0.39798572 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 3.5274163654 -17.8584859142 14.2895951454 + + + + Forming initial guess at 30.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4783391469722885 + + Starting SCF solution at 30.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4783391469722885 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4783391469722885 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4783391469722885 + + + Final RHF results + ------------------ + + Total SCF energy = -593.034521497261 + One-electron energy = -812.032941822361 + Two-electron energy = 219.476759472072 + Nuclear repulsion energy = -0.478339146972 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4783391469722885 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.09824360 -0.49738444 0.39798572 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 3.5274163654 -17.8584859142 14.2895951454 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.185653 -0.939920 0.752084 -0.003938 -0.001013 0.000419 + + Bq nuclear interaction energy = -0.4783391469722885 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.08100491 -0.51076181 0.39825707 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 2.9084646800 -18.3387975159 14.2993379964 + + + + Forming initial guess at 31.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4754217393200889 + + Starting SCF solution at 31.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4754217393200889 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4754217393200889 + + + Final RHF results + ------------------ + + Total SCF energy = -593.034367793731 + One-electron energy = -812.035705526468 + Two-electron energy = 219.476759472057 + Nuclear repulsion energy = -0.475421739320 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4754217393200889 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.08100491 -0.51076181 0.39825707 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 2.9084646800 -18.3387975159 14.2993379964 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.153077 -0.965200 0.752597 -0.003921 -0.001003 0.000443 + + Bq nuclear interaction energy = -0.4754217393200889 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.06371837 -0.52388353 0.39831367 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 2.2877950159 -18.8099299434 14.3013700963 + + + + Forming initial guess at 31.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4725256319435875 Starting SCF solution at 31.4s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4725256319435875 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4725256319435875 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4725256319435875 Final RHF results ------------------ - Total SCF energy = -593.051248560347 - One-electron energy = -811.731839083437 - Two-electron energy = 219.476664820697 - Nuclear repulsion energy = -0.796074297607 + Total SCF energy = -593.034215218807 + One-electron energy = -812.038455788709 + Two-electron energy = 219.476766201846 + Nuclear repulsion energy = -0.472525631944 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4725256319435875 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00517736 0.03330840 0.10975744 - 2 Bq 0.0000 -0.24300979 -2.67400973 -0.49532728 - 3 Bq 0.0000 -0.70647333 -3.29645444 0.06468445 - 4 Bq 0.0000 -0.50084725 -3.02378565 -1.34798527 - 5 Bq 0.0000 2.65202702 -0.08542769 -0.04619286 - 6 Bq 0.0000 3.35185415 -0.24629208 0.58643155 - 7 Bq 0.0000 3.14768412 -0.24043222 -0.85002533 - 8 Bq 0.0000 -0.13933905 0.48592562 -2.61694211 - 9 Bq 0.0000 0.33329569 1.13608255 -3.13632766 - 10 Bq 0.0000 -0.90461625 0.37885881 -3.18150965 - 11 Bq 0.0000 0.12989330 -0.66473792 2.75748284 - 12 Bq 0.0000 0.80863625 -1.25899120 3.07688863 - 13 Bq 0.0000 0.13524103 -0.03458702 3.47771214 - 14 Bq 0.0000 -2.72940425 0.40646795 0.35224107 - 15 Bq 0.0000 -3.02956937 0.76264406 1.18823657 - 16 Bq 0.0000 -3.19701998 1.00379470 -0.23118441 - 17 Bq 0.0000 0.23740684 2.66684189 0.31587514 - 18 Bq 0.0000 0.25079963 3.03267760 1.20008884 - 19 Bq 0.0000 -0.09197107 3.44470104 -0.13389634 - 20 Bq -0.8476 -1.98115709 -2.28243110 -3.63132625 - 21 Bq 0.4238 -2.32756770 -3.18480855 -3.88767676 - 22 Bq 0.4238 -2.74107374 -1.70611363 -3.33068397 - 23 Bq -0.8476 4.27611648 -2.23887416 -0.78033666 - 24 Bq 0.4238 3.95048528 -3.16798569 -0.95559863 - 25 Bq 0.4238 5.24605600 -2.26509388 -0.53840589 - 26 Bq -0.8476 -3.17092415 2.68553858 2.46969790 - 27 Bq 0.4238 -3.27154154 3.68039397 2.45788359 - 28 Bq 0.4238 -3.96979668 2.27434645 2.90870177 - 29 Bq -0.8476 1.99782091 2.19077102 2.61772617 - 30 Bq 0.4238 2.05303716 3.16216174 2.38674625 - 31 Bq 0.4238 2.69793867 1.96861474 3.29631455 + 1 K 19.0000 0.06371837 -0.52388353 0.39831367 Atomic Mass ----------- @@ -16511,13 +15469,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7960742976 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1858922159 1.1959313259 3.9408182535 + 2.2877950159 -18.8099299434 14.3013700963 @@ -16525,44 +15483,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.009784 0.062944 0.207411 -0.002896 -0.002312 -0.002648 - 2 Bq -0.459222 -5.053146 -0.936033 0.000000 0.000000 0.000000 - 3 Bq -1.335041 -6.229396 0.122236 0.000000 0.000000 0.000000 - 4 Bq -0.946464 -5.714126 -2.547323 0.000000 0.000000 0.000000 - 5 Bq 5.011604 -0.161435 -0.087292 0.000000 0.000000 0.000000 - 6 Bq 6.334086 -0.465425 1.108195 0.000000 0.000000 0.000000 - 7 Bq 5.948260 -0.454351 -1.606315 0.000000 0.000000 0.000000 - 8 Bq -0.263313 0.918266 -4.945304 0.000000 0.000000 0.000000 - 9 Bq 0.629838 2.146885 -5.926800 0.000000 0.000000 0.000000 - 10 Bq -1.709477 0.715939 -6.012181 0.000000 0.000000 0.000000 - 11 Bq 0.245463 -1.256173 5.210887 0.000000 0.000000 0.000000 - 12 Bq 1.528101 -2.379148 5.814476 0.000000 0.000000 0.000000 - 13 Bq 0.255568 -0.065360 6.571923 0.000000 0.000000 0.000000 - 14 Bq -5.157826 0.768113 0.665639 0.000000 0.000000 0.000000 - 15 Bq -5.725056 1.441188 2.245442 0.000000 0.000000 0.000000 - 16 Bq -6.041492 1.896897 -0.436875 0.000000 0.000000 0.000000 - 17 Bq 0.448634 5.039600 0.596917 0.000000 0.000000 0.000000 - 18 Bq 0.473943 5.730930 2.267839 0.000000 0.000000 0.000000 - 19 Bq -0.173800 6.509541 -0.253027 0.000000 0.000000 0.000000 - 20 Bq -3.743844 -4.313169 -6.862212 -0.004178 -0.004895 -0.007907 - 21 Bq -4.398465 -6.018415 -7.346644 0.001541 0.002135 0.002652 - 22 Bq -5.179878 -3.224087 -6.294080 0.003071 0.001952 0.003861 - 23 Bq 8.080688 -4.230859 -1.474622 0.008491 -0.004511 -0.001768 - 24 Bq 7.465335 -5.986625 -1.805820 -0.003339 0.002705 0.000901 - 25 Bq 9.913608 -4.280407 -1.017440 -0.003247 0.001422 0.000402 - 26 Bq -5.992178 5.074932 4.667052 -0.006988 0.005848 0.005203 - 27 Bq -6.182317 6.954936 4.644726 0.002424 -0.002704 -0.001740 - 28 Bq -7.501828 4.297892 5.496649 0.003082 -0.001740 -0.002174 - 29 Bq 3.775334 4.139957 4.946785 0.008233 0.008869 0.010309 - 30 Bq 3.879678 5.975619 4.510296 -0.002904 -0.004417 -0.003213 - 31 Bq 5.098365 3.720142 6.229131 -0.003289 -0.002354 -0.003878 + 1 K 0.120410 -0.989996 0.752704 -0.003904 -0.000992 0.000467 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 + Bq nuclear interaction energy = -0.4725256319435875 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -16573,56 +15498,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00513187 0.03335549 0.10996473 - 2 Bq 0.0000 -0.24416445 -2.67597476 -0.49588345 - 3 Bq 0.0000 -0.69968894 -3.28726387 0.08262502 - 4 Bq 0.0000 -0.48989157 -3.00906387 -1.35873858 - 5 Bq 0.0000 2.65446357 -0.08555261 -0.04638461 - 6 Bq 0.0000 3.33886540 -0.24234914 0.60389070 - 7 Bq 0.0000 3.13022615 -0.23632600 -0.86294229 - 8 Bq 0.0000 -0.13991430 0.48703236 -2.61892875 - 9 Bq 0.0000 0.34987294 1.13714446 -3.12222958 - 10 Bq 0.0000 -0.91380440 0.36414561 -3.16833032 - 11 Bq 0.0000 0.13096932 -0.66483279 2.75963533 - 12 Bq 0.0000 0.80708492 -1.27180704 3.06013317 - 13 Bq 0.0000 0.12007522 -0.02263248 3.46907824 - 14 Bq 0.0000 -2.73116376 0.40803459 0.35264524 - 15 Bq 0.0000 -3.01774094 0.74759741 1.20024161 - 16 Bq 0.0000 -3.18885359 0.99401344 -0.24984788 - 17 Bq 0.0000 0.23650262 2.66949203 0.31644856 - 18 Bq 0.0000 0.25999010 3.00999860 1.21051378 - 19 Bq 0.0000 -0.09177300 3.43310438 -0.15787267 - 20 Bq -0.8476 -1.98125841 -2.28261542 -3.63125394 - 21 Bq 0.4238 -2.32818780 -3.18469946 -3.88793500 - 22 Bq 0.4238 -2.74087067 -1.70590482 -3.33059656 - 23 Bq -0.8476 4.27610143 -2.23918576 -0.78036317 - 24 Bq 0.4238 3.95050842 -3.16827472 -0.95581528 - 25 Bq 0.4238 5.24607374 -2.26540232 -0.53856377 - 26 Bq -0.8476 -3.17089712 2.68559849 2.46947361 - 27 Bq 0.4238 -3.27206829 3.68039220 2.45720816 - 28 Bq 0.4238 -3.96855566 2.27428433 2.91056550 - 29 Bq -0.8476 1.99771111 2.19051480 2.61760349 - 30 Bq 0.4238 2.05306571 3.16189236 2.38660148 - 31 Bq 0.4238 2.69779983 1.96827328 3.29619386 + 1 K 19.0000 0.04638814 -0.53671879 0.39816500 Atomic Mass ----------- @@ -16630,77 +15525,55 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7961720684 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1842587554 1.1976219915 3.9482609422 + 1.6655564298 -19.2707776268 14.2960321324 Forming initial guess at 31.7s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4696527325096604 Starting SCF solution at 31.7s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4696527325096604 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4696527325096604 Final RHF results ------------------ - Total SCF energy = -593.051253713347 - One-electron energy = -811.731746465686 - Two-electron energy = 219.476664820697 - Nuclear repulsion energy = -0.796172068358 + Total SCF energy = -593.034063868514 + One-electron energy = -812.041177337851 + Two-electron energy = 219.476766201847 + Nuclear repulsion energy = -0.469652732510 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4696527325096604 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00513187 0.03335549 0.10996473 - 2 Bq 0.0000 -0.24416445 -2.67597476 -0.49588345 - 3 Bq 0.0000 -0.69968894 -3.28726387 0.08262502 - 4 Bq 0.0000 -0.48989157 -3.00906387 -1.35873858 - 5 Bq 0.0000 2.65446357 -0.08555261 -0.04638461 - 6 Bq 0.0000 3.33886540 -0.24234914 0.60389070 - 7 Bq 0.0000 3.13022615 -0.23632600 -0.86294229 - 8 Bq 0.0000 -0.13991430 0.48703236 -2.61892875 - 9 Bq 0.0000 0.34987294 1.13714446 -3.12222958 - 10 Bq 0.0000 -0.91380440 0.36414561 -3.16833032 - 11 Bq 0.0000 0.13096932 -0.66483279 2.75963533 - 12 Bq 0.0000 0.80708492 -1.27180704 3.06013317 - 13 Bq 0.0000 0.12007522 -0.02263248 3.46907824 - 14 Bq 0.0000 -2.73116376 0.40803459 0.35264524 - 15 Bq 0.0000 -3.01774094 0.74759741 1.20024161 - 16 Bq 0.0000 -3.18885359 0.99401344 -0.24984788 - 17 Bq 0.0000 0.23650262 2.66949203 0.31644856 - 18 Bq 0.0000 0.25999010 3.00999860 1.21051378 - 19 Bq 0.0000 -0.09177300 3.43310438 -0.15787267 - 20 Bq -0.8476 -1.98125841 -2.28261542 -3.63125394 - 21 Bq 0.4238 -2.32818780 -3.18469946 -3.88793500 - 22 Bq 0.4238 -2.74087067 -1.70590482 -3.33059656 - 23 Bq -0.8476 4.27610143 -2.23918576 -0.78036317 - 24 Bq 0.4238 3.95050842 -3.16827472 -0.95581528 - 25 Bq 0.4238 5.24607374 -2.26540232 -0.53856377 - 26 Bq -0.8476 -3.17089712 2.68559849 2.46947361 - 27 Bq 0.4238 -3.27206829 3.68039220 2.45720816 - 28 Bq 0.4238 -3.96855566 2.27428433 2.91056550 - 29 Bq -0.8476 1.99771111 2.19051480 2.61760349 - 30 Bq 0.4238 2.05306571 3.16189236 2.38660148 - 31 Bq 0.4238 2.69779983 1.96827328 3.29619386 + 1 K 19.0000 0.04638814 -0.53671879 0.39816500 Atomic Mass ----------- @@ -16708,13 +15581,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7961720684 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1842587554 1.1976219915 3.9482609422 + 1.6655564298 -19.2707776268 14.2960321324 @@ -16722,44 +15595,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.009698 0.063033 0.207803 -0.002896 -0.002312 -0.002649 - 2 Bq -0.461404 -5.056859 -0.937084 0.000000 0.000000 0.000000 - 3 Bq -1.322220 -6.212028 0.156139 0.000000 0.000000 0.000000 - 4 Bq -0.925761 -5.686306 -2.567644 0.000000 0.000000 0.000000 - 5 Bq 5.016209 -0.161671 -0.087654 0.000000 0.000000 0.000000 - 6 Bq 6.309541 -0.457973 1.141188 0.000000 0.000000 0.000000 - 7 Bq 5.915270 -0.446591 -1.630724 0.000000 0.000000 0.000000 - 8 Bq -0.264400 0.920358 -4.949058 0.000000 0.000000 0.000000 - 9 Bq 0.661164 2.148891 -5.900158 0.000000 0.000000 0.000000 - 10 Bq -1.726840 0.688135 -5.987276 0.000000 0.000000 0.000000 - 11 Bq 0.247496 -1.256352 5.214955 0.000000 0.000000 0.000000 - 12 Bq 1.525169 -2.403367 5.782813 0.000000 0.000000 0.000000 - 13 Bq 0.226909 -0.042769 6.555607 0.000000 0.000000 0.000000 - 14 Bq -5.161151 0.771074 0.666403 0.000000 0.000000 0.000000 - 15 Bq -5.702703 1.412754 2.268128 0.000000 0.000000 0.000000 - 16 Bq -6.026059 1.878413 -0.472144 0.000000 0.000000 0.000000 - 17 Bq 0.446925 5.044608 0.598001 0.000000 0.000000 0.000000 - 18 Bq 0.491310 5.688073 2.287539 0.000000 0.000000 0.000000 - 19 Bq -0.173426 6.487627 -0.298336 0.000000 0.000000 0.000000 - 20 Bq -3.744036 -4.313518 -6.862075 -0.004178 -0.004894 -0.007906 - 21 Bq -4.399637 -6.018209 -7.347132 0.001541 0.002135 0.002652 - 22 Bq -5.179495 -3.223693 -6.293915 0.003071 0.001952 0.003861 - 23 Bq 8.080660 -4.231448 -1.474673 0.008490 -0.004511 -0.001769 - 24 Bq 7.465378 -5.987171 -1.806229 -0.003339 0.002705 0.000901 - 25 Bq 9.913642 -4.280990 -1.017738 -0.003246 0.001422 0.000402 - 26 Bq -5.992127 5.075045 4.666628 -0.006989 0.005849 0.005202 - 27 Bq -6.183312 6.954933 4.643450 0.002424 -0.002704 -0.001739 - 28 Bq -7.499483 4.297774 5.500171 0.003081 -0.001740 -0.002175 - 29 Bq 3.775127 4.139473 4.946553 0.008236 0.008871 0.010311 - 30 Bq 3.879732 5.975110 4.510023 -0.002905 -0.004418 -0.003213 - 31 Bq 5.098102 3.719497 6.228903 -0.003290 -0.002355 -0.003878 + 1 K 0.087661 -1.014251 0.752423 -0.003887 -0.000980 0.000489 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 + Bq nuclear interaction energy = -0.4696527325096604 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -16770,56 +15610,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00507654 0.03341272 0.11021542 - 2 Bq 0.0000 -0.24552747 -2.67830564 -0.49654238 - 3 Bq 0.0000 -0.69156057 -3.27625716 0.10292193 - 4 Bq 0.0000 -0.47709495 -2.99186701 -1.37055914 - 5 Bq 0.0000 2.65735371 -0.08568876 -0.04660901 - 6 Bq 0.0000 3.32340123 -0.23769022 0.62355907 - 7 Bq 0.0000 3.10974516 -0.23147922 -0.87723333 - 8 Bq 0.0000 -0.14059656 0.48834567 -2.62128056 - 9 Bq 0.0000 0.36864421 1.13791308 -3.10562033 - 10 Bq 0.0000 -0.92385319 0.34726698 -3.15274593 - 11 Bq 0.0000 0.13223901 -0.66494903 2.76218970 - 12 Bq 0.0000 0.80484662 -1.28617872 3.04061687 - 13 Bq 0.0000 0.10259795 -0.00927604 3.45865496 - 14 Bq 0.0000 -2.73325573 0.40988534 0.35312257 - 15 Bq 0.0000 -3.00388232 0.72998619 1.21343978 - 16 Bq 0.0000 -3.17909305 0.98229345 -0.27091885 - 17 Bq 0.0000 0.23542261 2.67264605 0.31712524 - 18 Bq 0.0000 0.27056252 2.98347362 1.22155900 - 19 Bq 0.0000 -0.09121332 3.41895980 -0.18504380 - 20 Bq -0.8476 -1.98138100 -2.28283851 -3.63116655 - 21 Bq 0.4238 -2.32893792 -3.18456714 -3.88824696 - 22 Bq 0.4238 -2.74062460 -1.70565235 -3.33049073 - 23 Bq -0.8476 4.27608345 -2.23956291 -0.78039543 - 24 Bq 0.4238 3.95053627 -3.16862462 -0.95607651 - 25 Bq 0.4238 5.24609518 -2.26577584 -0.53875401 - 26 Bq -0.8476 -3.17086458 2.68567085 2.46920286 - 27 Bq 0.4238 -3.27270718 3.68038910 2.45639013 - 28 Bq 0.4238 -3.96705061 2.27421288 2.91281372 - 29 Bq -0.8476 1.99757826 2.19020490 2.61745505 - 30 Bq 0.4238 2.05310018 3.16156655 2.38642645 - 31 Bq 0.4238 2.69763178 1.96786026 3.29604790 + 1 K 19.0000 0.02901804 -0.54923354 0.39782285 Atomic Mass ----------- @@ -16827,77 +15637,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7962895365 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1822722332 1.1996768935 3.9572618995 + 1.0418866564 -19.7201171607 14.2837473770 - Forming initial guess at 32.0s + Forming initial guess at 31.8s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4668047771006041 - Starting SCF solution at 32.0s + Starting SCF solution at 31.8s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4668047771006041 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4668047771006041 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4668047771006041 Final RHF results ------------------ - Total SCF energy = -593.051259904576 - One-electron energy = -811.731635188781 - Two-electron energy = 219.476664820697 - Nuclear repulsion energy = -0.796289536492 + Total SCF energy = -593.033913838470 + One-electron energy = -812.043881670494 + Two-electron energy = 219.476772609124 + Nuclear repulsion energy = -0.466804777101 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4668047771006041 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00507654 0.03341272 0.11021542 - 2 Bq 0.0000 -0.24552747 -2.67830564 -0.49654238 - 3 Bq 0.0000 -0.69156057 -3.27625716 0.10292193 - 4 Bq 0.0000 -0.47709495 -2.99186701 -1.37055914 - 5 Bq 0.0000 2.65735371 -0.08568876 -0.04660901 - 6 Bq 0.0000 3.32340123 -0.23769022 0.62355907 - 7 Bq 0.0000 3.10974516 -0.23147922 -0.87723333 - 8 Bq 0.0000 -0.14059656 0.48834567 -2.62128056 - 9 Bq 0.0000 0.36864421 1.13791308 -3.10562033 - 10 Bq 0.0000 -0.92385319 0.34726698 -3.15274593 - 11 Bq 0.0000 0.13223901 -0.66494903 2.76218970 - 12 Bq 0.0000 0.80484662 -1.28617872 3.04061687 - 13 Bq 0.0000 0.10259795 -0.00927604 3.45865496 - 14 Bq 0.0000 -2.73325573 0.40988534 0.35312257 - 15 Bq 0.0000 -3.00388232 0.72998619 1.21343978 - 16 Bq 0.0000 -3.17909305 0.98229345 -0.27091885 - 17 Bq 0.0000 0.23542261 2.67264605 0.31712524 - 18 Bq 0.0000 0.27056252 2.98347362 1.22155900 - 19 Bq 0.0000 -0.09121332 3.41895980 -0.18504380 - 20 Bq -0.8476 -1.98138100 -2.28283851 -3.63116655 - 21 Bq 0.4238 -2.32893792 -3.18456714 -3.88824696 - 22 Bq 0.4238 -2.74062460 -1.70565235 -3.33049073 - 23 Bq -0.8476 4.27608345 -2.23956291 -0.78039543 - 24 Bq 0.4238 3.95053627 -3.16862462 -0.95607651 - 25 Bq 0.4238 5.24609518 -2.26577584 -0.53875401 - 26 Bq -0.8476 -3.17086458 2.68567085 2.46920286 - 27 Bq 0.4238 -3.27270718 3.68038910 2.45639013 - 28 Bq 0.4238 -3.96705061 2.27421288 2.91281372 - 29 Bq -0.8476 1.99757826 2.19020490 2.61745505 - 30 Bq 0.4238 2.05310018 3.16156655 2.38642645 - 31 Bq 0.4238 2.69763178 1.96786026 3.29604790 + 1 K 19.0000 0.02901804 -0.54923354 0.39782285 Atomic Mass ----------- @@ -16905,13 +15695,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7962895365 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1822722332 1.1996768935 3.9572618995 + 1.0418866564 -19.7201171607 14.2837473770 @@ -16919,44 +15709,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.009593 0.063141 0.208277 -0.002896 -0.002313 -0.002650 - 2 Bq -0.463980 -5.061264 -0.938329 0.000000 0.000000 0.000000 - 3 Bq -1.306860 -6.191228 0.194494 0.000000 0.000000 0.000000 - 4 Bq -0.901579 -5.653809 -2.589981 0.000000 0.000000 0.000000 - 5 Bq 5.021670 -0.161928 -0.088078 0.000000 0.000000 0.000000 - 6 Bq 6.280318 -0.449169 1.178356 0.000000 0.000000 0.000000 - 7 Bq 5.876566 -0.437432 -1.657731 0.000000 0.000000 0.000000 - 8 Bq -0.265689 0.922840 -4.953502 0.000000 0.000000 0.000000 - 9 Bq 0.696637 2.150344 -5.868771 0.000000 0.000000 0.000000 - 10 Bq -1.745829 0.656239 -5.957826 0.000000 0.000000 0.000000 - 11 Bq 0.249895 -1.256571 5.219782 0.000000 0.000000 0.000000 - 12 Bq 1.520940 -2.430525 5.745933 0.000000 0.000000 0.000000 - 13 Bq 0.193882 -0.017529 6.535910 0.000000 0.000000 0.000000 - 14 Bq -5.165104 0.774571 0.667305 0.000000 0.000000 0.000000 - 15 Bq -5.676514 1.379474 2.293069 0.000000 0.000000 0.000000 - 16 Bq -6.007615 1.856265 -0.511962 0.000000 0.000000 0.000000 - 17 Bq 0.444884 5.050569 0.599280 0.000000 0.000000 0.000000 - 18 Bq 0.511289 5.637948 2.308412 0.000000 0.000000 0.000000 - 19 Bq -0.172368 6.460897 -0.349682 0.000000 0.000000 0.000000 - 20 Bq -3.744267 -4.313939 -6.861910 -0.004177 -0.004894 -0.007904 - 21 Bq -4.401055 -6.017959 -7.347721 0.001541 0.002134 0.002651 - 22 Bq -5.179030 -3.223216 -6.293715 0.003071 0.001952 0.003862 - 23 Bq 8.080626 -4.232160 -1.474734 0.008489 -0.004511 -0.001769 - 24 Bq 7.465431 -5.987832 -1.806723 -0.003338 0.002704 0.000901 - 25 Bq 9.913682 -4.281695 -1.018097 -0.003246 0.001422 0.000402 - 26 Bq -5.992065 5.075182 4.666117 -0.006990 0.005850 0.005202 - 27 Bq -6.184520 6.954927 4.641904 0.002425 -0.002704 -0.001739 - 28 Bq -7.496639 4.297639 5.504420 0.003080 -0.001740 -0.002177 - 29 Bq 3.774876 4.138887 4.946273 0.008239 0.008873 0.010314 - 30 Bq 3.879797 5.974494 4.509692 -0.002906 -0.004419 -0.003214 - 31 Bq 5.097785 3.718717 6.228627 -0.003291 -0.002355 -0.003880 + 1 K 0.054836 -1.037901 0.751776 -0.003871 -0.000968 0.000511 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 + Bq nuclear interaction energy = -0.4668047771006041 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -16967,56 +15724,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00501442 0.03347692 0.11049426 - 2 Bq 0.0000 -0.24695392 -2.68077648 -0.49723871 - 3 Bq 0.0000 -0.68293701 -3.26458425 0.12319359 - 4 Bq 0.0000 -0.46386579 -2.97408704 -1.38198001 - 5 Bq 0.0000 2.66041417 -0.08579930 -0.04683726 - 6 Bq 0.0000 3.30710093 -0.23281731 0.64311271 - 7 Bq 0.0000 3.08847086 -0.22641308 -0.89113830 - 8 Bq 0.0000 -0.14131880 0.48973808 -2.62375877 - 9 Bq 0.0000 0.38741126 1.13819748 -3.08829504 - 10 Bq 0.0000 -0.93350076 0.33014925 -3.13642645 - 11 Bq 0.0000 0.13356647 -0.66508250 2.76490090 - 12 Bq 0.0000 0.80207347 -1.30038998 3.02050178 - 13 Bq 0.0000 0.08478746 0.00387678 3.44751578 - 14 Bq 0.0000 -2.73548317 0.41182155 0.35362123 - 15 Bq 0.0000 -2.98950575 0.71173702 1.22618770 - 16 Bq 0.0000 -3.16876058 0.96985627 -0.29191493 - 17 Bq 0.0000 0.23426475 2.67599218 0.31781972 - 18 Bq 0.0000 0.28131192 2.95601536 1.23172487 - 19 Bq 0.0000 -0.09028424 3.40370357 -0.21223035 - 20 Bq -0.8476 -1.98151744 -2.28308696 -3.63106947 - 21 Bq 0.4238 -2.32977280 -3.18441917 -3.88859321 - 22 Bq 0.4238 -2.74035001 -1.70537188 -3.33037290 - 23 Bq -0.8476 4.27606385 -2.23998302 -0.78043171 - 24 Bq 0.4238 3.95056720 -3.16901437 -0.95636549 - 25 Bq 0.4238 5.24611879 -2.26619238 -0.53896434 - 26 Bq -0.8476 -3.17082848 2.68575127 2.46890257 - 27 Bq 0.4238 -3.27342098 3.68038415 2.45547779 - 28 Bq 0.4238 -3.96537195 2.27413820 2.91530526 - 29 Bq -0.8476 1.99743036 2.18986014 2.61728982 - 30 Bq 0.4238 2.05313850 3.16120400 2.38623198 - 31 Bq 0.4238 2.69744452 1.96740086 3.29588546 + 1 K 19.0000 0.01161158 -0.56139017 0.39730141 Atomic Mass ----------- @@ -17024,77 +15751,169 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7964189748 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1800418681 1.2019818951 3.9672734550 + 0.4169113466 -20.1565983659 14.2650251725 + + + + Forming initial guess at 32.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4639833676389343 + + Starting SCF solution at 32.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4639833676389343 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4639833676389343 + + + Final RHF results + ------------------ + + Total SCF energy = -593.033765209036 + One-electron energy = -812.046554450508 + Two-electron energy = 219.476772609111 + Nuclear repulsion energy = -0.463983367639 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4639833676389343 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.01161158 -0.56139017 0.39730141 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.4169113466 -20.1565983659 14.2650251725 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.021943 -1.060874 0.750791 -0.003854 -0.000955 0.000531 + + Bq nuclear interaction energy = -0.4639833676389343 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.00582812 -0.57314732 0.39661734 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.2092572781 -20.5787361653 14.2404636679 Forming initial guess at 32.3s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4611900042047173 Starting SCF solution at 32.3s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4611900042047173 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4611900042047173 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4611900042047173 Final RHF results ------------------ - Total SCF energy = -593.051266726837 - One-electron energy = -811.731512572753 - Two-electron energy = 219.476664820697 - Nuclear repulsion energy = -0.796418974780 + Total SCF energy = -593.033618062966 + One-electron energy = -812.049206442931 + Two-electron energy = 219.476778384169 + Nuclear repulsion energy = -0.461190004205 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4611900042047173 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00501442 0.03347692 0.11049426 - 2 Bq 0.0000 -0.24695392 -2.68077648 -0.49723871 - 3 Bq 0.0000 -0.68293701 -3.26458425 0.12319359 - 4 Bq 0.0000 -0.46386579 -2.97408704 -1.38198001 - 5 Bq 0.0000 2.66041417 -0.08579930 -0.04683726 - 6 Bq 0.0000 3.30710093 -0.23281731 0.64311271 - 7 Bq 0.0000 3.08847086 -0.22641308 -0.89113830 - 8 Bq 0.0000 -0.14131880 0.48973808 -2.62375877 - 9 Bq 0.0000 0.38741126 1.13819748 -3.08829504 - 10 Bq 0.0000 -0.93350076 0.33014925 -3.13642645 - 11 Bq 0.0000 0.13356647 -0.66508250 2.76490090 - 12 Bq 0.0000 0.80207347 -1.30038998 3.02050178 - 13 Bq 0.0000 0.08478746 0.00387678 3.44751578 - 14 Bq 0.0000 -2.73548317 0.41182155 0.35362123 - 15 Bq 0.0000 -2.98950575 0.71173702 1.22618770 - 16 Bq 0.0000 -3.16876058 0.96985627 -0.29191493 - 17 Bq 0.0000 0.23426475 2.67599218 0.31781972 - 18 Bq 0.0000 0.28131192 2.95601536 1.23172487 - 19 Bq 0.0000 -0.09028424 3.40370357 -0.21223035 - 20 Bq -0.8476 -1.98151744 -2.28308696 -3.63106947 - 21 Bq 0.4238 -2.32977280 -3.18441917 -3.88859321 - 22 Bq 0.4238 -2.74035001 -1.70537188 -3.33037290 - 23 Bq -0.8476 4.27606385 -2.23998302 -0.78043171 - 24 Bq 0.4238 3.95056720 -3.16901437 -0.95636549 - 25 Bq 0.4238 5.24611879 -2.26619238 -0.53896434 - 26 Bq -0.8476 -3.17082848 2.68575127 2.46890257 - 27 Bq 0.4238 -3.27342098 3.68038415 2.45547779 - 28 Bq 0.4238 -3.96537195 2.27413820 2.91530526 - 29 Bq -0.8476 1.99743036 2.18986014 2.61728982 - 30 Bq 0.4238 2.05313850 3.16120400 2.38623198 - 31 Bq 0.4238 2.69744452 1.96740086 3.29588546 + 1 K 19.0000 -0.00582812 -0.57314732 0.39661734 Atomic Mass ----------- @@ -17102,13 +15921,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7964189748 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1800418681 1.2019818951 3.9672734550 + -0.2092572781 -20.5787361653 14.2404636679 @@ -17116,44 +15935,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.009476 0.063262 0.208804 -0.002895 -0.002314 -0.002652 - 2 Bq -0.466675 -5.065933 -0.939645 0.000000 0.000000 0.000000 - 3 Bq -1.290564 -6.169170 0.232802 0.000000 0.000000 0.000000 - 4 Bq -0.876579 -5.620210 -2.611564 0.000000 0.000000 0.000000 - 5 Bq 5.027454 -0.162137 -0.088510 0.000000 0.000000 0.000000 - 6 Bq 6.249515 -0.439961 1.215307 0.000000 0.000000 0.000000 - 7 Bq 5.836364 -0.427859 -1.684007 0.000000 0.000000 0.000000 - 8 Bq -0.267054 0.925471 -4.958185 0.000000 0.000000 0.000000 - 9 Bq 0.732101 2.150881 -5.836031 0.000000 0.000000 0.000000 - 10 Bq -1.764061 0.623892 -5.926987 0.000000 0.000000 0.000000 - 11 Bq 0.252404 -1.256824 5.224905 0.000000 0.000000 0.000000 - 12 Bq 1.515699 -2.457381 5.707921 0.000000 0.000000 0.000000 - 13 Bq 0.160225 0.007326 6.514860 0.000000 0.000000 0.000000 - 14 Bq -5.169314 0.778230 0.668247 0.000000 0.000000 0.000000 - 15 Bq -5.649347 1.344988 2.317159 0.000000 0.000000 0.000000 - 16 Bq -5.988089 1.832763 -0.551639 0.000000 0.000000 0.000000 - 17 Bq 0.442696 5.056892 0.600592 0.000000 0.000000 0.000000 - 18 Bq 0.531602 5.586059 2.327622 0.000000 0.000000 0.000000 - 19 Bq -0.170612 6.432067 -0.401057 0.000000 0.000000 0.000000 - 20 Bq -3.744525 -4.314409 -6.861726 -0.004177 -0.004894 -0.007903 - 21 Bq -4.402632 -6.017680 -7.348376 0.001541 0.002133 0.002650 - 22 Bq -5.178511 -3.222686 -6.293492 0.003071 0.001952 0.003862 - 23 Bq 8.080589 -4.232954 -1.474802 0.008488 -0.004512 -0.001770 - 24 Bq 7.465490 -5.988569 -1.807269 -0.003337 0.002704 0.000901 - 25 Bq 9.913727 -4.282483 -1.018495 -0.003246 0.001423 0.000402 - 26 Bq -5.991997 5.075334 4.665549 -0.006991 0.005851 0.005201 - 27 Bq -6.185869 6.954918 4.640180 0.002425 -0.002704 -0.001738 - 28 Bq -7.493466 4.297498 5.509128 0.003079 -0.001740 -0.002178 - 29 Bq 3.774596 4.138236 4.945961 0.008242 0.008876 0.010317 - 30 Bq 3.879869 5.973809 4.509325 -0.002907 -0.004420 -0.003214 - 31 Bq 5.097431 3.717849 6.228320 -0.003292 -0.002355 -0.003881 + 1 K -0.011014 -1.083091 0.749498 -0.003839 -0.000942 0.000550 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 + Bq nuclear interaction energy = -0.4611900042047173 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -17164,56 +15950,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00494530 0.03354827 0.11080067 - 2 Bq 0.0000 -0.24836677 -2.68328211 -0.49794087 - 3 Bq 0.0000 -0.67430425 -3.25290073 0.14234103 - 4 Bq 0.0000 -0.45093821 -2.95670857 -1.39239701 - 5 Bq 0.0000 2.66351016 -0.08584951 -0.04705055 - 6 Bq 0.0000 3.29088232 -0.22800593 0.66150061 - 7 Bq 0.0000 3.06757891 -0.22141085 -0.90390560 - 8 Bq 0.0000 -0.14204893 0.49114991 -2.62624389 - 9 Bq 0.0000 0.40515720 1.13799836 -3.07121756 - 10 Bq 0.0000 -0.94223547 0.31372855 -3.12028049 - 11 Bq 0.0000 0.13487894 -0.66523659 2.76765665 - 12 Bq 0.0000 0.79893775 -1.31367415 3.00090257 - 13 Bq 0.0000 0.06762493 0.01612213 3.43629421 - 14 Bq 0.0000 -2.73775790 0.41373557 0.35411274 - 15 Bq 0.0000 -2.97540267 0.69385749 1.23780143 - 16 Bq 0.0000 -3.15843322 0.95740073 -0.31170215 - 17 Bq 0.0000 0.23307124 2.67937557 0.31847517 - 18 Bq 0.0000 0.29164382 2.92914381 1.24044813 - 19 Bq 0.0000 -0.08905558 3.38822253 -0.23795928 - 20 Bq -0.8476 -1.98166749 -2.28336047 -3.63096297 - 21 Bq 0.4238 -2.33069085 -3.18425643 -3.88897297 - 22 Bq 0.4238 -2.74004755 -1.70506299 -3.33024272 - 23 Bq -0.8476 4.27604292 -2.24044557 -0.78047216 - 24 Bq 0.4238 3.95060054 -3.16944383 -0.95668081 - 25 Bq 0.4238 5.24614520 -2.26665136 -0.53919327 - 26 Bq -0.8476 -3.17078882 2.68583963 2.46857384 - 27 Bq 0.4238 -3.27420959 3.68037734 2.45447108 - 28 Bq 0.4238 -3.96352306 2.27406111 2.91803082 - 29 Bq -0.8476 1.99726764 2.18948118 2.61710804 - 30 Bq 0.4238 2.05318035 3.16080569 2.38601830 - 31 Bq 0.4238 2.69723856 1.96689560 3.29570724 + 1 K 19.0000 -0.02329835 -0.58445967 0.39578981 Atomic Mass ----------- @@ -17221,77 +15977,55 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7965597448 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1775600906 1.2045436727 3.9782750799 + -0.8365225296 -20.9849040028 14.2107514314 - Forming initial guess at 32.6s + Forming initial guess at 32.5s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4584260194057185 - Starting SCF solution at 32.6s + Starting SCF solution at 32.5s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4584260194057185 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4584260194057185 Final RHF results ------------------ - Total SCF energy = -593.051274146553 - One-electron energy = -811.731379222403 - Two-electron energy = 219.476664820697 - Nuclear repulsion energy = -0.796559744847 + Total SCF energy = -593.033472466869 + One-electron energy = -812.051824831628 + Two-electron energy = 219.476778384165 + Nuclear repulsion energy = -0.458426019406 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4584260194057185 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00494530 0.03354827 0.11080067 - 2 Bq 0.0000 -0.24836677 -2.68328211 -0.49794087 - 3 Bq 0.0000 -0.67430425 -3.25290073 0.14234103 - 4 Bq 0.0000 -0.45093821 -2.95670857 -1.39239701 - 5 Bq 0.0000 2.66351016 -0.08584951 -0.04705055 - 6 Bq 0.0000 3.29088232 -0.22800593 0.66150061 - 7 Bq 0.0000 3.06757891 -0.22141085 -0.90390560 - 8 Bq 0.0000 -0.14204893 0.49114991 -2.62624389 - 9 Bq 0.0000 0.40515720 1.13799836 -3.07121756 - 10 Bq 0.0000 -0.94223547 0.31372855 -3.12028049 - 11 Bq 0.0000 0.13487894 -0.66523659 2.76765665 - 12 Bq 0.0000 0.79893775 -1.31367415 3.00090257 - 13 Bq 0.0000 0.06762493 0.01612213 3.43629421 - 14 Bq 0.0000 -2.73775790 0.41373557 0.35411274 - 15 Bq 0.0000 -2.97540267 0.69385749 1.23780143 - 16 Bq 0.0000 -3.15843322 0.95740073 -0.31170215 - 17 Bq 0.0000 0.23307124 2.67937557 0.31847517 - 18 Bq 0.0000 0.29164382 2.92914381 1.24044813 - 19 Bq 0.0000 -0.08905558 3.38822253 -0.23795928 - 20 Bq -0.8476 -1.98166749 -2.28336047 -3.63096297 - 21 Bq 0.4238 -2.33069085 -3.18425643 -3.88897297 - 22 Bq 0.4238 -2.74004755 -1.70506299 -3.33024272 - 23 Bq -0.8476 4.27604292 -2.24044557 -0.78047216 - 24 Bq 0.4238 3.95060054 -3.16944383 -0.95668081 - 25 Bq 0.4238 5.24614520 -2.26665136 -0.53919327 - 26 Bq -0.8476 -3.17078882 2.68583963 2.46857384 - 27 Bq 0.4238 -3.27420959 3.68037734 2.45447108 - 28 Bq 0.4238 -3.96352306 2.27406111 2.91803082 - 29 Bq -0.8476 1.99726764 2.18948118 2.61710804 - 30 Bq 0.4238 2.05318035 3.16080569 2.38601830 - 31 Bq 0.4238 2.69723856 1.96689560 3.29570724 + 1 K 19.0000 -0.02329835 -0.58445967 0.39578981 Atomic Mass ----------- @@ -17299,13 +16033,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7965597448 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1775600906 1.2045436727 3.9782750799 + -0.8365225296 -20.9849040028 14.2107514314 @@ -17313,44 +16047,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.009345 0.063397 0.209383 -0.002895 -0.002315 -0.002653 - 2 Bq -0.469345 -5.070668 -0.940972 0.000000 0.000000 0.000000 - 3 Bq -1.274250 -6.147091 0.268986 0.000000 0.000000 0.000000 - 4 Bq -0.852150 -5.587369 -2.631249 0.000000 0.000000 0.000000 - 5 Bq 5.033304 -0.162232 -0.088913 0.000000 0.000000 0.000000 - 6 Bq 6.218866 -0.430869 1.250055 0.000000 0.000000 0.000000 - 7 Bq 5.796884 -0.418406 -1.708134 0.000000 0.000000 0.000000 - 8 Bq -0.268434 0.928139 -4.962881 0.000000 0.000000 0.000000 - 9 Bq 0.765636 2.150505 -5.803760 0.000000 0.000000 0.000000 - 10 Bq -1.780567 0.592861 -5.896475 0.000000 0.000000 0.000000 - 11 Bq 0.254884 -1.257115 5.230113 0.000000 0.000000 0.000000 - 12 Bq 1.509773 -2.482484 5.670884 0.000000 0.000000 0.000000 - 13 Bq 0.127793 0.030466 6.493654 0.000000 0.000000 0.000000 - 14 Bq -5.173612 0.781847 0.669176 0.000000 0.000000 0.000000 - 15 Bq -5.622696 1.311201 2.339106 0.000000 0.000000 0.000000 - 16 Bq -5.968573 1.809225 -0.589032 0.000000 0.000000 0.000000 - 17 Bq 0.440441 5.063286 0.601831 0.000000 0.000000 0.000000 - 18 Bq 0.551127 5.535279 2.344107 0.000000 0.000000 0.000000 - 19 Bq -0.168291 6.402812 -0.449678 0.000000 0.000000 0.000000 - 20 Bq -3.744809 -4.314926 -6.861525 -0.004176 -0.004893 -0.007901 - 21 Bq -4.404367 -6.017372 -7.349093 0.001541 0.002132 0.002650 - 22 Bq -5.177939 -3.222102 -6.293246 0.003071 0.001952 0.003862 - 23 Bq 8.080549 -4.233828 -1.474879 0.008487 -0.004512 -0.001770 - 24 Bq 7.465553 -5.989380 -1.807865 -0.003337 0.002704 0.000902 - 25 Bq 9.913777 -4.283350 -1.018928 -0.003245 0.001423 0.000403 - 26 Bq -5.991922 5.075501 4.664928 -0.006993 0.005852 0.005201 - 27 Bq -6.187359 6.954905 4.638278 0.002426 -0.002704 -0.001737 - 28 Bq -7.489973 4.297352 5.514279 0.003078 -0.001740 -0.002181 - 29 Bq 3.774289 4.137519 4.945617 0.008245 0.008879 0.010321 - 30 Bq 3.879948 5.973057 4.508921 -0.002908 -0.004421 -0.003215 - 31 Bq 5.097042 3.716894 6.227984 -0.003294 -0.002356 -0.003882 + 1 K -0.044028 -1.104469 0.747934 -0.003824 -0.000928 0.000568 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 + Bq nuclear interaction energy = -0.4584260194057185 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -17361,56 +16062,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00486873 0.03362720 0.11113515 - 2 Bq 0.0000 -0.24968883 -2.68571951 -0.49861777 - 3 Bq 0.0000 -0.66617821 -3.24189932 0.15944731 - 4 Bq 0.0000 -0.43902279 -2.94068247 -1.40138880 - 5 Bq 0.0000 2.66650882 -0.08580207 -0.04722949 - 6 Bq 0.0000 3.27569698 -0.22353732 0.67786900 - 7 Bq 0.0000 3.04822184 -0.21675972 -0.91498191 - 8 Bq 0.0000 -0.14275534 0.49252250 -2.62861721 - 9 Bq 0.0000 0.42103064 1.13742015 -3.05535064 - 10 Bq 0.0000 -0.94971227 0.29884114 -3.10522716 - 11 Bq 0.0000 0.13610337 -0.66541555 2.77034732 - 12 Bq 0.0000 0.79570175 -1.32542088 2.98288432 - 13 Bq 0.0000 0.05200837 0.02691424 3.42567662 - 14 Bq 0.0000 -2.73999394 0.41551879 0.35456831 - 15 Bq 0.0000 -2.96234368 0.67732883 1.24780128 - 16 Bq 0.0000 -3.14871430 0.94566728 -0.32934634 - 17 Bq 0.0000 0.23188341 2.68264050 0.31903194 - 18 Bq 0.0000 0.30102255 2.90432760 1.24743038 - 19 Bq 0.0000 -0.08766853 3.37350813 -0.26100036 - 20 Bq -0.8476 -1.98183147 -2.28365968 -3.63084694 - 21 Bq 0.4238 -2.33169397 -3.18407823 -3.88938641 - 22 Bq 0.4238 -2.73971547 -1.70472600 -3.33010017 - 23 Bq -0.8476 4.27602088 -2.24095164 -0.78051709 - 24 Bq 0.4238 3.95063632 -3.16991393 -0.95702189 - 25 Bq 0.4238 5.24617354 -2.26715420 -0.53944050 - 26 Bq -0.8476 -3.17074548 2.68593609 2.46821667 - 27 Bq 0.4238 -3.27507617 3.68036788 2.45336655 - 28 Bq 0.4238 -3.96149982 2.27398338 2.92098951 - 29 Bq -0.8476 1.99708977 2.18906736 2.61690936 - 30 Bq 0.4238 2.05322576 3.16037081 2.38578523 - 31 Bq 0.4238 2.69701296 1.96634377 3.29551251 + 1 K 19.0000 -0.04079695 -0.59527788 0.39484053 Atomic Mass ----------- @@ -17418,77 +16089,169 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7967111924 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1748107242 1.2073777801 3.9902847390 + -1.4648059668 -21.3733293953 14.1766676872 + + + + Forming initial guess at 32.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4556925111083435 + + Starting SCF solution at 32.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4556925111083435 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4556925111083435 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4556925111083435 + + + Final RHF results + ------------------ + + Total SCF energy = -593.033328481960 + One-electron energy = -812.054419646644 + Two-electron energy = 219.476783675792 + Nuclear repulsion energy = -0.455692511108 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4556925111083435 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.04079695 -0.59527788 0.39484053 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -1.4648059668 -21.3733293953 14.1766676872 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.077095 -1.124912 0.746140 -0.003809 -0.000914 0.000585 + + Bq nuclear interaction energy = -0.4556925111083435 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.05832232 -0.60554846 0.39379368 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -2.0940508734 -21.7420926749 14.1390806962 Forming initial guess at 32.9s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4529903998566567 - Starting SCF solution at 32.9s + Starting SCF solution at 33.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4529903998566567 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4529903998566567 Final RHF results ------------------ - Total SCF energy = -593.051282129326 - One-electron energy = -811.731235757659 - Two-electron energy = 219.476664820697 - Nuclear repulsion energy = -0.796711192364 + Total SCF energy = -593.033186153501 + One-electron energy = -812.056979429436 + Two-electron energy = 219.476783675791 + Nuclear repulsion energy = -0.452990399857 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4529903998566567 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00486873 0.03362720 0.11113515 - 2 Bq 0.0000 -0.24968883 -2.68571951 -0.49861777 - 3 Bq 0.0000 -0.66617821 -3.24189932 0.15944731 - 4 Bq 0.0000 -0.43902279 -2.94068247 -1.40138880 - 5 Bq 0.0000 2.66650882 -0.08580207 -0.04722949 - 6 Bq 0.0000 3.27569698 -0.22353732 0.67786900 - 7 Bq 0.0000 3.04822184 -0.21675972 -0.91498191 - 8 Bq 0.0000 -0.14275534 0.49252250 -2.62861721 - 9 Bq 0.0000 0.42103064 1.13742015 -3.05535064 - 10 Bq 0.0000 -0.94971227 0.29884114 -3.10522716 - 11 Bq 0.0000 0.13610337 -0.66541555 2.77034732 - 12 Bq 0.0000 0.79570175 -1.32542088 2.98288432 - 13 Bq 0.0000 0.05200837 0.02691424 3.42567662 - 14 Bq 0.0000 -2.73999394 0.41551879 0.35456831 - 15 Bq 0.0000 -2.96234368 0.67732883 1.24780128 - 16 Bq 0.0000 -3.14871430 0.94566728 -0.32934634 - 17 Bq 0.0000 0.23188341 2.68264050 0.31903194 - 18 Bq 0.0000 0.30102255 2.90432760 1.24743038 - 19 Bq 0.0000 -0.08766853 3.37350813 -0.26100036 - 20 Bq -0.8476 -1.98183147 -2.28365968 -3.63084694 - 21 Bq 0.4238 -2.33169397 -3.18407823 -3.88938641 - 22 Bq 0.4238 -2.73971547 -1.70472600 -3.33010017 - 23 Bq -0.8476 4.27602088 -2.24095164 -0.78051709 - 24 Bq 0.4238 3.95063632 -3.16991393 -0.95702189 - 25 Bq 0.4238 5.24617354 -2.26715420 -0.53944050 - 26 Bq -0.8476 -3.17074548 2.68593609 2.46821667 - 27 Bq 0.4238 -3.27507617 3.68036788 2.45336655 - 28 Bq 0.4238 -3.96149982 2.27398338 2.92098951 - 29 Bq -0.8476 1.99708977 2.18906736 2.61690936 - 30 Bq 0.4238 2.05322576 3.16037081 2.38578523 - 31 Bq 0.4238 2.69701296 1.96634377 3.29551251 + 1 K 19.0000 -0.05832232 -0.60554846 0.39379368 Atomic Mass ----------- @@ -17496,13 +16259,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7967111924 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1748107242 1.2073777801 3.9902847390 + -2.0940508734 -21.7420926749 14.1390806962 @@ -17510,44 +16273,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.009201 0.063546 0.210015 -0.002895 -0.002317 -0.002655 - 2 Bq -0.471843 -5.075274 -0.942251 0.000000 0.000000 0.000000 - 3 Bq -1.258894 -6.126301 0.301312 0.000000 0.000000 0.000000 - 4 Bq -0.829633 -5.557084 -2.648241 0.000000 0.000000 0.000000 - 5 Bq 5.038971 -0.162142 -0.089251 0.000000 0.000000 0.000000 - 6 Bq 6.190170 -0.422424 1.280987 0.000000 0.000000 0.000000 - 7 Bq 5.760304 -0.409616 -1.729065 0.000000 0.000000 0.000000 - 8 Bq -0.269768 0.930733 -4.967366 0.000000 0.000000 0.000000 - 9 Bq 0.795633 2.149412 -5.773776 0.000000 0.000000 0.000000 - 10 Bq -1.794696 0.564728 -5.868028 0.000000 0.000000 0.000000 - 11 Bq 0.257198 -1.257453 5.235197 0.000000 0.000000 0.000000 - 12 Bq 1.503658 -2.504682 5.636834 0.000000 0.000000 0.000000 - 13 Bq 0.098282 0.050861 6.473590 0.000000 0.000000 0.000000 - 14 Bq -5.177838 0.785217 0.670037 0.000000 0.000000 0.000000 - 15 Bq -5.598018 1.279966 2.358003 0.000000 0.000000 0.000000 - 16 Bq -5.950207 1.787052 -0.622374 0.000000 0.000000 0.000000 - 17 Bq 0.438196 5.069455 0.602883 0.000000 0.000000 0.000000 - 18 Bq 0.568850 5.488383 2.357302 0.000000 0.000000 0.000000 - 19 Bq -0.165669 6.375006 -0.493219 0.000000 0.000000 0.000000 - 20 Bq -3.745118 -4.315491 -6.861306 -0.004176 -0.004892 -0.007899 - 21 Bq -4.406263 -6.017035 -7.349875 0.001541 0.002131 0.002649 - 22 Bq -5.177312 -3.221465 -6.292977 0.003071 0.001952 0.003863 - 23 Bq 8.080508 -4.234785 -1.474963 0.008485 -0.004513 -0.001770 - 24 Bq 7.465620 -5.990269 -1.808509 -0.003336 0.002704 0.000902 - 25 Bq 9.913830 -4.284300 -1.019395 -0.003245 0.001423 0.000403 - 26 Bq -5.991840 5.075683 4.664253 -0.006994 0.005853 0.005200 - 27 Bq -6.188997 6.954887 4.636191 0.002427 -0.002704 -0.001736 - 28 Bq -7.486149 4.297205 5.519870 0.003077 -0.001740 -0.002183 - 29 Bq 3.773952 4.136737 4.945242 0.008249 0.008882 0.010325 - 30 Bq 3.880034 5.972235 4.508480 -0.002910 -0.004422 -0.003216 - 31 Bq 5.096615 3.715851 6.227616 -0.003295 -0.002356 -0.003883 + 1 K -0.110213 -1.144321 0.744162 -0.003795 -0.000899 0.000601 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 + Bq nuclear interaction energy = -0.4529903998566567 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -17558,56 +16288,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00478408 0.03371433 0.11149903 - 2 Bq 0.0000 -0.25084509 -2.68799063 -0.49923960 - 3 Bq 0.0000 -0.65908251 -3.23227948 0.17376923 - 4 Bq 0.0000 -0.42878943 -2.92690216 -1.40869333 - 5 Bq 0.0000 2.66928321 -0.08561869 -0.04735481 - 6 Bq 0.0000 3.26249157 -0.21968963 0.69154834 - 7 Bq 0.0000 3.03149635 -0.21274243 -0.92399054 - 8 Bq 0.0000 -0.14340780 0.49379992 -2.63076438 - 9 Bq 0.0000 0.43433924 1.13664583 -3.04162510 - 10 Bq 0.0000 -0.95573023 0.28621652 -3.09216486 - 11 Bq 0.0000 0.13716870 -0.66562429 2.77286885 - 12 Bq 0.0000 0.79269141 -1.33516281 2.96743809 - 13 Bq 0.0000 0.03874162 0.03585134 3.41636946 - 14 Bq 0.0000 -2.74210993 0.41706528 0.35495980 - 15 Bq 0.0000 -2.95105646 0.66307982 1.25588557 - 16 Bq 0.0000 -3.14020775 0.93540662 -0.34410342 - 17 Bq 0.0000 0.23074043 2.68563605 0.31943015 - 18 Bq 0.0000 0.30897898 2.88294223 1.25259577 - 19 Bq 0.0000 -0.08631551 3.36059988 -0.28036011 - 20 Bq -0.8476 -1.98201010 -2.28398597 -3.63072101 - 21 Bq 0.4238 -2.33278646 -3.18388376 -3.88983476 - 22 Bq 0.4238 -2.73935198 -1.70435959 -3.32994447 - 23 Bq -0.8476 4.27599787 -2.24150353 -0.78056691 - 24 Bq 0.4238 3.95067439 -3.17042690 -0.95738893 - 25 Bq 0.4238 5.24620382 -2.26770343 -0.53970598 - 26 Bq -0.8476 -3.17069822 2.68604105 2.46783023 - 27 Bq 0.4238 -3.27602604 3.68035511 2.45215788 - 28 Bq 0.4238 -3.95929383 2.27390626 2.92418741 - 29 Bq -0.8476 1.99689595 2.18861704 2.61669293 - 30 Bq 0.4238 2.05327481 3.15989765 2.38553192 - 31 Bq 0.4238 2.69676662 1.96574313 3.29530052 + 1 K 19.0000 -0.07587361 -0.61521394 0.39267581 Atomic Mass ----------- @@ -17615,77 +16315,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7968732761 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1717713090 1.2105061884 4.0033496088 + -2.7242262928 -22.0891298130 14.0989438785 - Forming initial guess at 33.2s + Forming initial guess at 33.4s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4503203332896043 - Starting SCF solution at 33.2s + Starting SCF solution at 33.4s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4503203332896043 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4503203332896043 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4503203332896043 Final RHF results ------------------ - Total SCF energy = -593.051290673074 - One-electron energy = -811.731082217627 - Two-electron energy = 219.476664820697 - Nuclear repulsion energy = -0.796873276144 + Total SCF energy = -593.033045518624 + One-electron energy = -812.059513611284 + Two-electron energy = 219.476788425950 + Nuclear repulsion energy = -0.450320333290 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4503203332896043 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00478408 0.03371433 0.11149903 - 2 Bq 0.0000 -0.25084509 -2.68799063 -0.49923960 - 3 Bq 0.0000 -0.65908251 -3.23227948 0.17376923 - 4 Bq 0.0000 -0.42878943 -2.92690216 -1.40869333 - 5 Bq 0.0000 2.66928321 -0.08561869 -0.04735481 - 6 Bq 0.0000 3.26249157 -0.21968963 0.69154834 - 7 Bq 0.0000 3.03149635 -0.21274243 -0.92399054 - 8 Bq 0.0000 -0.14340780 0.49379992 -2.63076438 - 9 Bq 0.0000 0.43433924 1.13664583 -3.04162510 - 10 Bq 0.0000 -0.95573023 0.28621652 -3.09216486 - 11 Bq 0.0000 0.13716870 -0.66562429 2.77286885 - 12 Bq 0.0000 0.79269141 -1.33516281 2.96743809 - 13 Bq 0.0000 0.03874162 0.03585134 3.41636946 - 14 Bq 0.0000 -2.74210993 0.41706528 0.35495980 - 15 Bq 0.0000 -2.95105646 0.66307982 1.25588557 - 16 Bq 0.0000 -3.14020775 0.93540662 -0.34410342 - 17 Bq 0.0000 0.23074043 2.68563605 0.31943015 - 18 Bq 0.0000 0.30897898 2.88294223 1.25259577 - 19 Bq 0.0000 -0.08631551 3.36059988 -0.28036011 - 20 Bq -0.8476 -1.98201010 -2.28398597 -3.63072101 - 21 Bq 0.4238 -2.33278646 -3.18388376 -3.88983476 - 22 Bq 0.4238 -2.73935198 -1.70435959 -3.32994447 - 23 Bq -0.8476 4.27599787 -2.24150353 -0.78056691 - 24 Bq 0.4238 3.95067439 -3.17042690 -0.95738893 - 25 Bq 0.4238 5.24620382 -2.26770343 -0.53970598 - 26 Bq -0.8476 -3.17069822 2.68604105 2.46783023 - 27 Bq 0.4238 -3.27602604 3.68035511 2.45215788 - 28 Bq 0.4238 -3.95929383 2.27390626 2.92418741 - 29 Bq -0.8476 1.99689595 2.18861704 2.61669293 - 30 Bq 0.4238 2.05327481 3.15989765 2.38553192 - 31 Bq 0.4238 2.69676662 1.96574313 3.29530052 + 1 K 19.0000 -0.07587361 -0.61521394 0.39267581 Atomic Mass ----------- @@ -17693,13 +16373,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7968732761 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1717713090 1.2105061884 4.0033496088 + -2.7242262928 -22.0891298130 14.0989438785 @@ -17707,44 +16387,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.009041 0.063711 0.210703 -0.002894 -0.002318 -0.002656 - 2 Bq -0.474028 -5.079566 -0.943426 0.000000 0.000000 0.000000 - 3 Bq -1.245485 -6.108123 0.328376 0.000000 0.000000 0.000000 - 4 Bq -0.810295 -5.531043 -2.662044 0.000000 0.000000 0.000000 - 5 Bq 5.044214 -0.161796 -0.089488 0.000000 0.000000 0.000000 - 6 Bq 6.165215 -0.415153 1.306837 0.000000 0.000000 0.000000 - 7 Bq 5.728697 -0.402025 -1.746089 0.000000 0.000000 0.000000 - 8 Bq -0.271001 0.933147 -4.971424 0.000000 0.000000 0.000000 - 9 Bq 0.820782 2.147949 -5.747838 0.000000 0.000000 0.000000 - 10 Bq -1.806068 0.540871 -5.843344 0.000000 0.000000 0.000000 - 11 Bq 0.259211 -1.257848 5.239962 0.000000 0.000000 0.000000 - 12 Bq 1.497970 -2.523092 5.607645 0.000000 0.000000 0.000000 - 13 Bq 0.073211 0.067749 6.456002 0.000000 0.000000 0.000000 - 14 Bq -5.181836 0.788139 0.670777 0.000000 0.000000 0.000000 - 15 Bq -5.576688 1.253039 2.373280 0.000000 0.000000 0.000000 - 16 Bq -5.934132 1.767662 -0.650261 0.000000 0.000000 0.000000 - 17 Bq 0.436036 5.075116 0.603635 0.000000 0.000000 0.000000 - 18 Bq 0.583886 5.447971 2.367063 0.000000 0.000000 0.000000 - 19 Bq -0.163113 6.350613 -0.529804 0.000000 0.000000 0.000000 - 20 Bq -3.745456 -4.316108 -6.861068 -0.004175 -0.004892 -0.007898 - 21 Bq -4.408327 -6.016668 -7.350722 0.001541 0.002129 0.002648 - 22 Bq -5.176625 -3.220773 -6.292683 0.003071 0.001952 0.003863 - 23 Bq 8.080464 -4.235827 -1.475058 0.008483 -0.004513 -0.001771 - 24 Bq 7.465692 -5.991238 -1.809203 -0.003335 0.002704 0.000903 - 25 Bq 9.913888 -4.285338 -1.019896 -0.003244 0.001423 0.000403 - 26 Bq -5.991751 5.075882 4.663523 -0.006996 0.005854 0.005200 - 27 Bq -6.190792 6.954863 4.633906 0.002428 -0.002704 -0.001735 - 28 Bq -7.481980 4.297060 5.525913 0.003075 -0.001740 -0.002185 - 29 Bq 3.773586 4.135887 4.944833 0.008253 0.008886 0.010329 - 30 Bq 3.880127 5.971341 4.508002 -0.002911 -0.004424 -0.003216 - 31 Bq 5.096150 3.714716 6.227215 -0.003296 -0.002357 -0.003885 + 1 K -0.143380 -1.162586 0.742050 -0.003781 -0.000884 0.000615 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 + Bq nuclear interaction energy = -0.4503203332896043 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -17755,56 +16402,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00469044 0.03381056 0.11189490 - 2 Bq 0.0000 -0.25176761 -2.69000988 -0.49978008 - 3 Bq 0.0000 -0.65350887 -3.22469368 0.18473890 - 4 Bq 0.0000 -0.42083170 -2.91615515 -1.41417860 - 5 Bq 0.0000 2.67172181 -0.08526132 -0.04740839 - 6 Bq 0.0000 3.25213924 -0.21672081 0.70204678 - 7 Bq 0.0000 3.01837861 -0.20962004 -0.93070504 - 8 Bq 0.0000 -0.14397972 0.49493327 -2.63258346 - 9 Bq 0.0000 0.44455248 1.13589936 -3.03088153 - 10 Bq 0.0000 -0.96020318 0.27645600 -3.08191179 - 11 Bq 0.0000 0.13801042 -0.66586848 2.77513081 - 12 Bq 0.0000 0.79025441 -1.34256545 2.95543063 - 13 Bq 0.0000 0.02850554 0.04266205 3.40904103 - 14 Bq 0.0000 -2.74403586 0.41827861 0.35526159 - 15 Bq 0.0000 -2.94218340 0.65193529 1.26189887 - 16 Bq 0.0000 -3.13347168 0.92732221 -0.35541650 - 17 Bq 0.0000 0.22967561 2.68822784 0.31961325 - 18 Bq 0.0000 0.31512692 2.86619352 1.25602948 - 19 Bq 0.0000 -0.08520971 3.35049304 -0.29528596 - 20 Bq -0.8476 -1.98220464 -2.28434196 -3.63058441 - 21 Bq 0.4238 -2.33397646 -3.18367149 -3.89032081 - 22 Bq 0.4238 -2.73895464 -1.70396059 -3.32977400 - 23 Bq -0.8476 4.27597386 -2.24210540 -0.78062221 - 24 Bq 0.4238 3.95071467 -3.17098667 -0.95778332 - 25 Bq 0.4238 5.24623670 -2.26830350 -0.53999039 - 26 Bq -0.8476 -3.17064656 2.68615531 2.46741236 - 27 Bq 0.4238 -3.27706814 3.68033820 2.45083428 - 28 Bq 0.4238 -3.95688931 2.27383074 2.92764143 - 29 Bq -0.8476 1.99668469 2.18812697 2.61645708 - 30 Bq 0.4238 2.05332775 3.15938283 2.38525667 - 31 Bq 0.4238 2.69649791 1.96508919 3.29507007 + 1 K 19.0000 -0.09345080 -0.62421304 0.39151566 Atomic Mass ----------- @@ -17812,77 +16429,55 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7970466927 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1684092157 1.2139611987 4.0175631698 + -3.3553315425 -22.4122405493 14.0572891051 - Forming initial guess at 33.5s + Forming initial guess at 33.6s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4476826527717355 - Starting SCF solution at 33.5s + Starting SCF solution at 33.6s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4476826527717355 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4476826527717355 Final RHF results ------------------ - Total SCF energy = -593.051299814602 - One-electron energy = -811.730917942587 - Two-electron energy = 219.476664820697 - Nuclear repulsion energy = -0.797046692712 + Total SCF energy = -593.032906592544 + One-electron energy = -812.062012365722 + Two-electron energy = 219.476788425950 + Nuclear repulsion energy = -0.447682652772 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4476826527717355 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00469044 0.03381056 0.11189490 - 2 Bq 0.0000 -0.25176761 -2.69000988 -0.49978008 - 3 Bq 0.0000 -0.65350887 -3.22469368 0.18473890 - 4 Bq 0.0000 -0.42083170 -2.91615515 -1.41417860 - 5 Bq 0.0000 2.67172181 -0.08526132 -0.04740839 - 6 Bq 0.0000 3.25213924 -0.21672081 0.70204678 - 7 Bq 0.0000 3.01837861 -0.20962004 -0.93070504 - 8 Bq 0.0000 -0.14397972 0.49493327 -2.63258346 - 9 Bq 0.0000 0.44455248 1.13589936 -3.03088153 - 10 Bq 0.0000 -0.96020318 0.27645600 -3.08191179 - 11 Bq 0.0000 0.13801042 -0.66586848 2.77513081 - 12 Bq 0.0000 0.79025441 -1.34256545 2.95543063 - 13 Bq 0.0000 0.02850554 0.04266205 3.40904103 - 14 Bq 0.0000 -2.74403586 0.41827861 0.35526159 - 15 Bq 0.0000 -2.94218340 0.65193529 1.26189887 - 16 Bq 0.0000 -3.13347168 0.92732221 -0.35541650 - 17 Bq 0.0000 0.22967561 2.68822784 0.31961325 - 18 Bq 0.0000 0.31512692 2.86619352 1.25602948 - 19 Bq 0.0000 -0.08520971 3.35049304 -0.29528596 - 20 Bq -0.8476 -1.98220464 -2.28434196 -3.63058441 - 21 Bq 0.4238 -2.33397646 -3.18367149 -3.89032081 - 22 Bq 0.4238 -2.73895464 -1.70396059 -3.32977400 - 23 Bq -0.8476 4.27597386 -2.24210540 -0.78062221 - 24 Bq 0.4238 3.95071467 -3.17098667 -0.95778332 - 25 Bq 0.4238 5.24623670 -2.26830350 -0.53999039 - 26 Bq -0.8476 -3.17064656 2.68615531 2.46741236 - 27 Bq 0.4238 -3.27706814 3.68033820 2.45083428 - 28 Bq 0.4238 -3.95688931 2.27383074 2.92764143 - 29 Bq -0.8476 1.99668469 2.18812697 2.61645708 - 30 Bq 0.4238 2.05332775 3.15938283 2.38525667 - 31 Bq 0.4238 2.69649791 1.96508919 3.29507007 + 1 K 19.0000 -0.09345080 -0.62421304 0.39151566 Atomic Mass ----------- @@ -17890,13 +16485,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7970466927 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1684092157 1.2139611987 4.0175631698 + -3.3553315425 -22.4122405493 14.0572891051 @@ -17904,44 +16499,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.008864 0.063893 0.211451 -0.002894 -0.002319 -0.002658 - 2 Bq -0.475772 -5.083382 -0.944447 0.000000 0.000000 0.000000 - 3 Bq -1.234953 -6.093787 0.349106 0.000000 0.000000 0.000000 - 4 Bq -0.795257 -5.510734 -2.672410 0.000000 0.000000 0.000000 - 5 Bq 5.048822 -0.161121 -0.089589 0.000000 0.000000 0.000000 - 6 Bq 6.145652 -0.409543 1.326676 0.000000 0.000000 0.000000 - 7 Bq 5.703909 -0.396124 -1.758778 0.000000 0.000000 0.000000 - 8 Bq -0.272082 0.935288 -4.974861 0.000000 0.000000 0.000000 - 9 Bq 0.840082 2.146539 -5.727536 0.000000 0.000000 0.000000 - 10 Bq -1.814521 0.522426 -5.823969 0.000000 0.000000 0.000000 - 11 Bq 0.260802 -1.258309 5.244237 0.000000 0.000000 0.000000 - 12 Bq 1.493364 -2.537081 5.584954 0.000000 0.000000 0.000000 - 13 Bq 0.053868 0.080620 6.442153 0.000000 0.000000 0.000000 - 14 Bq -5.185476 0.790432 0.671347 0.000000 0.000000 0.000000 - 15 Bq -5.559920 1.231979 2.384643 0.000000 0.000000 0.000000 - 16 Bq -5.921403 1.752385 -0.671640 0.000000 0.000000 0.000000 - 17 Bq 0.434024 5.080014 0.603981 0.000000 0.000000 0.000000 - 18 Bq 0.595504 5.416320 2.373552 0.000000 0.000000 0.000000 - 19 Bq -0.161023 6.331514 -0.558010 0.000000 0.000000 0.000000 - 20 Bq -3.745824 -4.316780 -6.860810 -0.004174 -0.004891 -0.007895 - 21 Bq -4.410576 -6.016267 -7.351640 0.001541 0.002128 0.002647 - 22 Bq -5.175874 -3.220019 -6.292360 0.003071 0.001951 0.003864 - 23 Bq 8.080419 -4.236965 -1.475162 0.008482 -0.004514 -0.001772 - 24 Bq 7.465768 -5.992296 -1.809948 -0.003334 0.002703 0.000903 - 25 Bq 9.913950 -4.286472 -1.020434 -0.003244 0.001423 0.000404 - 26 Bq -5.991653 5.076097 4.662733 -0.006998 0.005856 0.005199 - 27 Bq -6.192761 6.954831 4.631405 0.002429 -0.002704 -0.001734 - 28 Bq -7.477437 4.296917 5.532440 0.003074 -0.001740 -0.002188 - 29 Bq 3.773187 4.134960 4.944387 0.008258 0.008889 0.010334 - 30 Bq 3.880227 5.970368 4.507482 -0.002913 -0.004425 -0.003217 - 31 Bq 5.095642 3.713480 6.226780 -0.003298 -0.002357 -0.003887 + 1 K -0.176596 -1.179592 0.739857 -0.003769 -0.000867 0.000627 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 + Bq nuclear interaction energy = -0.4476826527717355 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -17952,56 +16514,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00458635 0.03391735 0.11232777 - 2 Bq 0.0000 -0.25239934 -2.69171154 -0.50021842 - 3 Bq 0.0000 -0.64988286 -3.21970116 0.19193967 - 4 Bq 0.0000 -0.41564304 -2.90909071 -1.41779501 - 5 Bq 0.0000 2.67373776 -0.08469182 -0.04737375 - 6 Bq 0.0000 3.24538293 -0.21485529 0.70901788 - 7 Bq 0.0000 3.00967801 -0.20761874 -0.93500099 - 8 Bq 0.0000 -0.14445031 0.49588487 -2.63399200 - 9 Bq 0.0000 0.45128069 1.13540260 -3.02382616 - 10 Bq 0.0000 -0.96311393 0.27003022 -3.07515926 - 11 Bq 0.0000 0.13857405 -0.66615519 2.77706462 - 12 Bq 0.0000 0.78871603 -1.34739772 2.94757282 - 13 Bq 0.0000 0.02184772 0.04717324 3.40426995 - 14 Bq 0.0000 -2.74572004 0.41907726 0.35545187 - 15 Bq 0.0000 -2.93625202 0.64458060 1.26577865 - 16 Bq 0.0000 -3.12897919 0.92202109 -0.36288574 - 17 Bq 0.0000 0.22871246 2.69030880 0.31952985 - 18 Bq 0.0000 0.31916612 2.85506920 1.25789076 - 19 Bq 0.0000 -0.08455223 3.34405613 -0.30523302 - 20 Bq -0.8476 -1.98241765 -2.28473241 -3.63043550 - 21 Bq 0.4238 -2.33527935 -3.18343859 -3.89085025 - 22 Bq 0.4238 -2.73851749 -1.70352427 -3.32958648 - 23 Bq -0.8476 4.27594868 -2.24276501 -0.78068389 - 24 Bq 0.4238 3.95075718 -3.17160055 -0.95820866 - 25 Bq 0.4238 5.24627205 -2.26896245 -0.54029618 - 26 Bq -0.8476 -3.17058977 2.68628028 2.46695850 - 27 Bq 0.4238 -3.27821807 3.68031601 2.44937674 - 28 Bq 0.4238 -3.95425486 2.27375828 2.93138785 - 29 Bq -0.8476 1.99645320 2.18759095 2.61619876 - 30 Bq 0.4238 2.05338509 3.15881986 2.38495610 - 31 Bq 0.4238 2.69620301 1.96437362 3.29481811 + 1 K 19.0000 -0.11105483 -0.63248108 0.39034389 Atomic Mass ----------- @@ -18009,77 +16541,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7972327215 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1646718734 1.2177953474 4.0331053396 + -3.9874008798 -22.7091029129 14.0152167131 - Forming initial guess at 33.8s + Forming initial guess at 34.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4450774626378339 - Starting SCF solution at 33.8s + Starting SCF solution at 34.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4450774626378339 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4450774626378339 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4450774626378339 Final RHF results ------------------ - Total SCF energy = -593.051309621474 - One-electron energy = -811.730741720665 - Two-electron energy = 219.476664820697 - Nuclear repulsion energy = -0.797232721506 + Total SCF energy = -593.032769383416 + One-electron energy = -812.064484590611 + Two-electron energy = 219.476792669833 + Nuclear repulsion energy = -0.445077462638 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4450774626378339 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00458635 0.03391735 0.11232777 - 2 Bq 0.0000 -0.25239934 -2.69171154 -0.50021842 - 3 Bq 0.0000 -0.64988286 -3.21970116 0.19193967 - 4 Bq 0.0000 -0.41564304 -2.90909071 -1.41779501 - 5 Bq 0.0000 2.67373776 -0.08469182 -0.04737375 - 6 Bq 0.0000 3.24538293 -0.21485529 0.70901788 - 7 Bq 0.0000 3.00967801 -0.20761874 -0.93500099 - 8 Bq 0.0000 -0.14445031 0.49588487 -2.63399200 - 9 Bq 0.0000 0.45128069 1.13540260 -3.02382616 - 10 Bq 0.0000 -0.96311393 0.27003022 -3.07515926 - 11 Bq 0.0000 0.13857405 -0.66615519 2.77706462 - 12 Bq 0.0000 0.78871603 -1.34739772 2.94757282 - 13 Bq 0.0000 0.02184772 0.04717324 3.40426995 - 14 Bq 0.0000 -2.74572004 0.41907726 0.35545187 - 15 Bq 0.0000 -2.93625202 0.64458060 1.26577865 - 16 Bq 0.0000 -3.12897919 0.92202109 -0.36288574 - 17 Bq 0.0000 0.22871246 2.69030880 0.31952985 - 18 Bq 0.0000 0.31916612 2.85506920 1.25789076 - 19 Bq 0.0000 -0.08455223 3.34405613 -0.30523302 - 20 Bq -0.8476 -1.98241765 -2.28473241 -3.63043550 - 21 Bq 0.4238 -2.33527935 -3.18343859 -3.89085025 - 22 Bq 0.4238 -2.73851749 -1.70352427 -3.32958648 - 23 Bq -0.8476 4.27594868 -2.24276501 -0.78068389 - 24 Bq 0.4238 3.95075718 -3.17160055 -0.95820866 - 25 Bq 0.4238 5.24627205 -2.26896245 -0.54029618 - 26 Bq -0.8476 -3.17058977 2.68628028 2.46695850 - 27 Bq 0.4238 -3.27821807 3.68031601 2.44937674 - 28 Bq 0.4238 -3.95425486 2.27375828 2.93138785 - 29 Bq -0.8476 1.99645320 2.18759095 2.61619876 - 30 Bq 0.4238 2.05338509 3.15881986 2.38495610 - 31 Bq 0.4238 2.69620301 1.96437362 3.29481811 + 1 K 19.0000 -0.11105483 -0.63248108 0.39034389 Atomic Mass ----------- @@ -18087,13 +16599,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7972327215 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1646718734 1.2177953474 4.0331053396 + -3.9874008798 -22.7091029129 14.0152167131 @@ -18101,44 +16613,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.008667 0.064094 0.212269 -0.002893 -0.002321 -0.002660 - 2 Bq -0.476966 -5.086597 -0.945276 0.000000 0.000000 0.000000 - 3 Bq -1.228101 -6.084353 0.362713 0.000000 0.000000 0.000000 - 4 Bq -0.785451 -5.497384 -2.679244 0.000000 0.000000 0.000000 - 5 Bq 5.052632 -0.160044 -0.089523 0.000000 0.000000 0.000000 - 6 Bq 6.132884 -0.406018 1.339850 0.000000 0.000000 0.000000 - 7 Bq 5.687467 -0.392343 -1.766896 0.000000 0.000000 0.000000 - 8 Bq -0.272972 0.937087 -4.977523 0.000000 0.000000 0.000000 - 9 Bq 0.852797 2.145600 -5.714203 0.000000 0.000000 0.000000 - 10 Bq -1.820021 0.510283 -5.811208 0.000000 0.000000 0.000000 - 11 Bq 0.261867 -1.258851 5.247891 0.000000 0.000000 0.000000 - 12 Bq 1.490457 -2.546212 5.570105 0.000000 0.000000 0.000000 - 13 Bq 0.041286 0.089144 6.433137 0.000000 0.000000 0.000000 - 14 Bq -5.188659 0.791941 0.671707 0.000000 0.000000 0.000000 - 15 Bq -5.548712 1.218081 2.391975 0.000000 0.000000 0.000000 - 16 Bq -5.912913 1.742367 -0.685755 0.000000 0.000000 0.000000 - 17 Bq 0.432204 5.083946 0.603824 0.000000 0.000000 0.000000 - 18 Bq 0.603137 5.395298 2.377069 0.000000 0.000000 0.000000 - 19 Bq -0.159781 6.319350 -0.576807 0.000000 0.000000 0.000000 - 20 Bq -3.746226 -4.317518 -6.860528 -0.004173 -0.004890 -0.007893 - 21 Bq -4.413038 -6.015827 -7.352641 0.001541 0.002127 0.002646 - 22 Bq -5.175048 -3.219194 -6.292006 0.003071 0.001951 0.003865 - 23 Bq 8.080371 -4.238211 -1.475279 0.008480 -0.004514 -0.001772 - 24 Bq 7.465849 -5.993456 -1.810752 -0.003333 0.002703 0.000903 - 25 Bq 9.914017 -4.287717 -1.021012 -0.003243 0.001424 0.000404 - 26 Bq -5.991546 5.076334 4.661876 -0.006999 0.005857 0.005199 - 27 Bq -6.194934 6.954789 4.628651 0.002430 -0.002704 -0.001733 - 28 Bq -7.472458 4.296780 5.539520 0.003072 -0.001740 -0.002191 - 29 Bq 3.772750 4.133947 4.943899 0.008263 0.008893 0.010339 - 30 Bq 3.880335 5.969304 4.506914 -0.002914 -0.004427 -0.003218 - 31 Bq 5.095085 3.712128 6.226303 -0.003300 -0.002358 -0.003888 + 1 K -0.209863 -1.195216 0.737643 -0.003757 -0.000851 0.000638 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 + Bq nuclear interaction energy = -0.4450774626378339 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -18149,56 +16628,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00446921 0.03403731 0.11280737 - 2 Bq 0.0000 -0.25269464 -2.69305487 -0.50054054 - 3 Bq 0.0000 -0.64855360 -3.21775365 0.19504258 - 4 Bq 0.0000 -0.41362526 -2.90623041 -1.41951136 - 5 Bq 0.0000 2.67527468 -0.08386754 -0.04723518 - 6 Bq 0.0000 3.24282269 -0.21428376 0.71219217 - 7 Bq 0.0000 3.00604280 -0.20692976 -0.93678402 - 8 Bq 0.0000 -0.14480592 0.49663116 -2.63493020 - 9 Bq 0.0000 0.45421756 1.13533807 -3.02103039 - 10 Bq 0.0000 -0.96445517 0.26731338 -3.07246692 - 11 Bq 0.0000 0.13881551 -0.66649456 2.77862969 - 12 Bq 0.0000 0.78834829 -1.34947650 2.94443630 - 13 Bq 0.0000 0.01921235 0.04925560 3.40252602 - 14 Bq 0.0000 -2.74713493 0.41939495 0.35551269 - 15 Bq 0.0000 -2.93367976 0.64157040 1.26748205 - 16 Bq 0.0000 -3.12710676 0.91999871 -0.36619797 - 17 Bq 0.0000 0.22786083 2.69180516 0.31913140 - 18 Bq 0.0000 0.32086072 2.85035812 1.25831244 - 19 Bq 0.0000 -0.08450707 3.34199710 -0.30977696 - 20 Bq -0.8476 -1.98265397 -2.28516639 -3.63027108 - 21 Bq 0.4238 -2.33672471 -3.18317955 -3.89143441 - 22 Bq 0.4238 -2.73803001 -1.70304094 -3.32937741 - 23 Bq -0.8476 4.27592185 -2.24349721 -0.78075356 - 24 Bq 0.4238 3.95080226 -3.17228242 -0.95867291 - 25 Bq 0.4238 5.24631031 -2.26969548 -0.54062883 - 26 Bq -0.8476 -3.17052645 2.68641871 2.46645928 - 27 Bq 0.4238 -3.27950457 3.68028679 2.44775003 - 28 Bq 0.4238 -3.95133012 2.27369029 2.93550179 - 29 Bq -0.8476 1.99619617 2.18699693 2.61591207 - 30 Bq 0.4238 2.05344796 3.15819613 2.38462361 - 31 Bq 0.4238 2.69587504 1.96358029 3.29453899 + 1 K 19.0000 -0.12868778 -0.63995063 0.38919265 Atomic Mass ----------- @@ -18206,77 +16655,55 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7974345739 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1604659597 1.2221025316 4.0503251972 + -4.6205080605 -22.9772953921 13.9738816686 - Forming initial guess at 34.1s + Forming initial guess at 34.2s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4425045177632577 - Starting SCF solution at 34.1s + Starting SCF solution at 34.2s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4425045177632577 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4425045177632577 Final RHF results ------------------ - Total SCF energy = -593.051320263118 - One-electron energy = -811.730550509919 - Two-electron energy = 219.476664820697 - Nuclear repulsion energy = -0.797434573896 + Total SCF energy = -593.032633875876 + One-electron energy = -812.066922027957 + Two-electron energy = 219.476792669845 + Nuclear repulsion energy = -0.442504517763 - Time for solution = 0.2s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4425045177632577 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00446921 0.03403731 0.11280737 - 2 Bq 0.0000 -0.25269464 -2.69305487 -0.50054054 - 3 Bq 0.0000 -0.64855360 -3.21775365 0.19504258 - 4 Bq 0.0000 -0.41362526 -2.90623041 -1.41951136 - 5 Bq 0.0000 2.67527468 -0.08386754 -0.04723518 - 6 Bq 0.0000 3.24282269 -0.21428376 0.71219217 - 7 Bq 0.0000 3.00604280 -0.20692976 -0.93678402 - 8 Bq 0.0000 -0.14480592 0.49663116 -2.63493020 - 9 Bq 0.0000 0.45421756 1.13533807 -3.02103039 - 10 Bq 0.0000 -0.96445517 0.26731338 -3.07246692 - 11 Bq 0.0000 0.13881551 -0.66649456 2.77862969 - 12 Bq 0.0000 0.78834829 -1.34947650 2.94443630 - 13 Bq 0.0000 0.01921235 0.04925560 3.40252602 - 14 Bq 0.0000 -2.74713493 0.41939495 0.35551269 - 15 Bq 0.0000 -2.93367976 0.64157040 1.26748205 - 16 Bq 0.0000 -3.12710676 0.91999871 -0.36619797 - 17 Bq 0.0000 0.22786083 2.69180516 0.31913140 - 18 Bq 0.0000 0.32086072 2.85035812 1.25831244 - 19 Bq 0.0000 -0.08450707 3.34199710 -0.30977696 - 20 Bq -0.8476 -1.98265397 -2.28516639 -3.63027108 - 21 Bq 0.4238 -2.33672471 -3.18317955 -3.89143441 - 22 Bq 0.4238 -2.73803001 -1.70304094 -3.32937741 - 23 Bq -0.8476 4.27592185 -2.24349721 -0.78075356 - 24 Bq 0.4238 3.95080226 -3.17228242 -0.95867291 - 25 Bq 0.4238 5.24631031 -2.26969548 -0.54062883 - 26 Bq -0.8476 -3.17052645 2.68641871 2.46645928 - 27 Bq 0.4238 -3.27950457 3.68028679 2.44775003 - 28 Bq 0.4238 -3.95133012 2.27369029 2.93550179 - 29 Bq -0.8476 1.99619617 2.18699693 2.61591207 - 30 Bq 0.4238 2.05344796 3.15819613 2.38462361 - 31 Bq 0.4238 2.69587504 1.96358029 3.29453899 + 1 K 19.0000 -0.12868778 -0.63995063 0.38919265 Atomic Mass ----------- @@ -18284,13 +16711,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7974345739 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1604659597 1.2221025316 4.0503251972 + -4.6205080605 -22.9772953921 13.9738816686 @@ -18298,44 +16725,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.008446 0.064321 0.213175 -0.002893 -0.002323 -0.002663 - 2 Bq -0.477524 -5.089136 -0.945884 0.000000 0.000000 0.000000 - 3 Bq -1.225589 -6.080673 0.368577 0.000000 0.000000 0.000000 - 4 Bq -0.781638 -5.491979 -2.682488 0.000000 0.000000 0.000000 - 5 Bq 5.055536 -0.158487 -0.089262 0.000000 0.000000 0.000000 - 6 Bq 6.128046 -0.404938 1.345848 0.000000 0.000000 0.000000 - 7 Bq 5.680597 -0.391041 -1.770265 0.000000 0.000000 0.000000 - 8 Bq -0.273644 0.938497 -4.979296 0.000000 0.000000 0.000000 - 9 Bq 0.858347 2.145478 -5.708920 0.000000 0.000000 0.000000 - 10 Bq -1.822556 0.505149 -5.806121 0.000000 0.000000 0.000000 - 11 Bq 0.262323 -1.259492 5.250849 0.000000 0.000000 0.000000 - 12 Bq 1.489762 -2.550141 5.564178 0.000000 0.000000 0.000000 - 13 Bq 0.036306 0.093080 6.429842 0.000000 0.000000 0.000000 - 14 Bq -5.191332 0.792542 0.671822 0.000000 0.000000 0.000000 - 15 Bq -5.543851 1.212392 2.395194 0.000000 0.000000 0.000000 - 16 Bq -5.909375 1.738545 -0.692014 0.000000 0.000000 0.000000 - 17 Bq 0.430595 5.086774 0.603071 0.000000 0.000000 0.000000 - 18 Bq 0.606339 5.386396 2.377866 0.000000 0.000000 0.000000 - 19 Bq -0.159695 6.315459 -0.585394 0.000000 0.000000 0.000000 - 20 Bq -3.746673 -4.318338 -6.860218 -0.004172 -0.004890 -0.007891 - 21 Bq -4.415769 -6.015337 -7.353745 0.001541 0.002125 0.002645 - 22 Bq -5.174126 -3.218281 -6.291611 0.003070 0.001951 0.003865 - 23 Bq 8.080321 -4.239595 -1.475410 0.008477 -0.004515 -0.001773 - 24 Bq 7.465934 -5.994745 -1.811629 -0.003331 0.002703 0.000904 - 25 Bq 9.914089 -4.289103 -1.021640 -0.003242 0.001424 0.000404 - 26 Bq -5.991426 5.076595 4.660932 -0.007001 0.005859 0.005198 - 27 Bq -6.197365 6.954734 4.625577 0.002431 -0.002704 -0.001731 - 28 Bq -7.466931 4.296652 5.547294 0.003070 -0.001740 -0.002194 - 29 Bq 3.772264 4.132825 4.943357 0.008268 0.008898 0.010344 - 30 Bq 3.880454 5.968125 4.506285 -0.002916 -0.004429 -0.003219 - 31 Bq 5.094465 3.710629 6.225776 -0.003302 -0.002359 -0.003890 + 1 K -0.243185 -1.209331 0.735467 -0.003747 -0.000833 0.000648 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 + Bq nuclear interaction energy = -0.4425045177632577 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -18346,56 +16740,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00433468 0.03417482 0.11335041 - 2 Bq 0.0000 -0.25261354 -2.69402091 -0.50073771 - 3 Bq 0.0000 -0.64982727 -3.21923959 0.19367974 - 4 Bq 0.0000 -0.41515287 -2.90805332 -1.41922605 - 5 Bq 0.0000 2.67630164 -0.08273410 -0.04697524 - 6 Bq 0.0000 3.24498211 -0.21518616 0.71125163 - 7 Bq 0.0000 3.00805805 -0.20773298 -0.93588627 - 8 Bq 0.0000 -0.14503883 0.49716079 -2.63535435 - 9 Bq 0.0000 0.45302369 1.13582689 -3.02300861 - 10 Bq 0.0000 -0.96415080 0.26867969 -3.07433244 - 11 Bq 0.0000 0.13869545 -0.66690169 2.77981059 - 12 Bq 0.0000 0.78936606 -1.34857141 2.94655339 - 13 Bq 0.0000 0.02103793 0.04873320 3.40420882 - 14 Bq 0.0000 -2.74827585 0.41917217 0.35542754 - 15 Bq 0.0000 -2.93484016 0.64341544 1.26688665 - 16 Bq 0.0000 -3.12817346 0.92168697 -0.36499352 - 17 Bq 0.0000 0.22711666 2.69266952 0.31836491 - 18 Bq 0.0000 0.31997810 2.85278539 1.25729445 - 19 Bq 0.0000 -0.08519182 3.34491580 -0.30844224 - 20 Bq -0.8476 -1.98292194 -2.28565944 -3.63008557 - 21 Bq 0.4238 -2.33836311 -3.18288533 -3.89209312 - 22 Bq 0.4238 -2.73747439 -1.70249356 -3.32913904 - 23 Bq -0.8476 4.27589241 -2.24432741 -0.78083383 - 24 Bq 0.4238 3.95085040 -3.17305617 -0.95919035 - 25 Bq 0.4238 5.24635251 -2.27052835 -0.54099817 - 26 Bq -0.8476 -3.17045434 2.68657533 2.46589836 - 27 Bq 0.4238 -3.28097608 3.68024794 2.44589449 - 28 Bq 0.4238 -3.94801090 2.27362874 2.94011495 - 29 Bq -0.8476 1.99590448 2.18632422 2.61558694 - 30 Bq 0.4238 2.05351826 3.15749009 2.38424767 - 31 Bq 0.4238 2.69550231 1.96268130 3.29422312 + 1 K 19.0000 -0.14635289 -0.64655232 0.38809513 Atomic Mass ----------- @@ -18403,77 +16767,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7976580556 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1556356899 1.2270398652 4.0698231610 + -5.2547702404 -23.2143276585 13.9344755535 Forming initial guess at 34.5s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4399630516537176 Starting SCF solution at 34.5s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4399630516537176 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4399630516537176 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4399630516537176 Final RHF results ------------------ - Total SCF energy = -593.051332045791 - One-electron energy = -811.730338810880 - Two-electron energy = 219.476664820697 - Nuclear repulsion energy = -0.797658055608 + Total SCF energy = -593.032500031937 + One-electron energy = -812.069333382096 + Two-electron energy = 219.476796401813 + Nuclear repulsion energy = -0.439963051654 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4399630516537176 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00433468 0.03417482 0.11335041 - 2 Bq 0.0000 -0.25261354 -2.69402091 -0.50073771 - 3 Bq 0.0000 -0.64982727 -3.21923959 0.19367974 - 4 Bq 0.0000 -0.41515287 -2.90805332 -1.41922605 - 5 Bq 0.0000 2.67630164 -0.08273410 -0.04697524 - 6 Bq 0.0000 3.24498211 -0.21518616 0.71125163 - 7 Bq 0.0000 3.00805805 -0.20773298 -0.93588627 - 8 Bq 0.0000 -0.14503883 0.49716079 -2.63535435 - 9 Bq 0.0000 0.45302369 1.13582689 -3.02300861 - 10 Bq 0.0000 -0.96415080 0.26867969 -3.07433244 - 11 Bq 0.0000 0.13869545 -0.66690169 2.77981059 - 12 Bq 0.0000 0.78936606 -1.34857141 2.94655339 - 13 Bq 0.0000 0.02103793 0.04873320 3.40420882 - 14 Bq 0.0000 -2.74827585 0.41917217 0.35542754 - 15 Bq 0.0000 -2.93484016 0.64341544 1.26688665 - 16 Bq 0.0000 -3.12817346 0.92168697 -0.36499352 - 17 Bq 0.0000 0.22711666 2.69266952 0.31836491 - 18 Bq 0.0000 0.31997810 2.85278539 1.25729445 - 19 Bq 0.0000 -0.08519182 3.34491580 -0.30844224 - 20 Bq -0.8476 -1.98292194 -2.28565944 -3.63008557 - 21 Bq 0.4238 -2.33836311 -3.18288533 -3.89209312 - 22 Bq 0.4238 -2.73747439 -1.70249356 -3.32913904 - 23 Bq -0.8476 4.27589241 -2.24432741 -0.78083383 - 24 Bq 0.4238 3.95085040 -3.17305617 -0.95919035 - 25 Bq 0.4238 5.24635251 -2.27052835 -0.54099817 - 26 Bq -0.8476 -3.17045434 2.68657533 2.46589836 - 27 Bq 0.4238 -3.28097608 3.68024794 2.44589449 - 28 Bq 0.4238 -3.94801090 2.27362874 2.94011495 - 29 Bq -0.8476 1.99590448 2.18632422 2.61558694 - 30 Bq 0.4238 2.05351826 3.15749009 2.38424767 - 31 Bq 0.4238 2.69550231 1.96268130 3.29422312 + 1 K 19.0000 -0.14635289 -0.64655232 0.38809513 Atomic Mass ----------- @@ -18481,13 +16825,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7976580556 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1556356899 1.2270398652 4.0698231610 + -5.2547702404 -23.2143276585 13.9344755535 @@ -18495,44 +16839,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.008191 0.064581 0.214201 -0.002893 -0.002325 -0.002666 - 2 Bq -0.477370 -5.090961 -0.946257 0.000000 0.000000 0.000000 - 3 Bq -1.227995 -6.083481 0.366002 0.000000 0.000000 0.000000 - 4 Bq -0.784525 -5.495424 -2.681948 0.000000 0.000000 0.000000 - 5 Bq 5.057477 -0.156345 -0.088770 0.000000 0.000000 0.000000 - 6 Bq 6.132127 -0.406643 1.344071 0.000000 0.000000 0.000000 - 7 Bq 5.684405 -0.392558 -1.768569 0.000000 0.000000 0.000000 - 8 Bq -0.274084 0.939498 -4.980098 0.000000 0.000000 0.000000 - 9 Bq 0.856091 2.146402 -5.712658 0.000000 0.000000 0.000000 - 10 Bq -1.821981 0.507731 -5.809646 0.000000 0.000000 0.000000 - 11 Bq 0.262096 -1.260261 5.253080 0.000000 0.000000 0.000000 - 12 Bq 1.491686 -2.548430 5.568179 0.000000 0.000000 0.000000 - 13 Bq 0.039756 0.092092 6.433022 0.000000 0.000000 0.000000 - 14 Bq -5.193488 0.792121 0.671661 0.000000 0.000000 0.000000 - 15 Bq -5.546044 1.215879 2.394069 0.000000 0.000000 0.000000 - 16 Bq -5.911391 1.741736 -0.689738 0.000000 0.000000 0.000000 - 17 Bq 0.429188 5.088408 0.601622 0.000000 0.000000 0.000000 - 18 Bq 0.604671 5.390983 2.375942 0.000000 0.000000 0.000000 - 19 Bq -0.160989 6.320974 -0.582871 0.000000 0.000000 0.000000 - 20 Bq -3.747179 -4.319270 -6.859867 -0.004171 -0.004889 -0.007888 - 21 Bq -4.418866 -6.014781 -7.354990 0.001541 0.002123 0.002644 - 22 Bq -5.173077 -3.217246 -6.291161 0.003070 0.001951 0.003866 - 23 Bq 8.080265 -4.241164 -1.475562 0.008475 -0.004516 -0.001774 - 24 Bq 7.466025 -5.996207 -1.812607 -0.003330 0.002702 0.000904 - 25 Bq 9.914169 -4.290676 -1.022338 -0.003242 0.001424 0.000405 - 26 Bq -5.991290 5.076891 4.659872 -0.007004 0.005861 0.005197 - 27 Bq -6.200146 6.954660 4.622070 0.002433 -0.002705 -0.001730 - 28 Bq -7.460659 4.296535 5.556012 0.003068 -0.001741 -0.002197 - 29 Bq 3.771713 4.131554 4.942743 0.008274 0.008903 0.010351 - 30 Bq 3.880587 5.966791 4.505575 -0.002918 -0.004431 -0.003220 - 31 Bq 5.093761 3.708930 6.225179 -0.003304 -0.002360 -0.003893 + 1 K -0.276567 -1.221807 0.733393 -0.003737 -0.000815 0.000655 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 + Bq nuclear interaction energy = -0.4399630516537176 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -18543,56 +16854,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00417942 0.03433321 0.11396951 - 2 Bq 0.0000 -0.25212448 -2.69459396 -0.50080283 - 3 Bq 0.0000 -0.65392615 -3.22443504 0.18743611 - 4 Bq 0.0000 -0.42053894 -2.91495587 -1.41673241 - 5 Bq 0.0000 2.67679400 -0.08124928 -0.04658044 - 6 Bq 0.0000 3.25224243 -0.21770734 0.70580729 - 7 Bq 0.0000 3.01619532 -0.21017507 -0.93203784 - 8 Bq 0.0000 -0.14514282 0.49746456 -2.63522968 - 9 Bq 0.0000 0.44731823 1.13688987 -3.03016534 - 10 Bq 0.0000 -0.96202498 0.27449039 -3.08113986 - 11 Bq 0.0000 0.13818278 -0.66738833 2.78059423 - 12 Bq 0.0000 0.79187880 -1.34439013 2.95437305 - 13 Bq 0.0000 0.02772972 0.04536114 3.40959192 - 14 Bq 0.0000 -2.74913872 0.41836247 0.35518347 - 15 Bq 0.0000 -2.94003528 0.65053914 1.26375460 - 16 Bq 0.0000 -3.13240385 0.92739757 -0.35884805 - 17 Bq 0.0000 0.22647650 2.69286570 0.31718949 - 18 Bq 0.0000 0.31629667 2.86296182 1.25465879 - 19 Bq 0.0000 -0.08664263 3.35320388 -0.30067691 - 20 Bq -0.8476 -1.98322789 -2.28622344 -3.62987489 - 21 Bq 0.4238 -2.34023289 -3.18254770 -3.89284053 - 22 Bq 0.4238 -2.73683640 -1.70187050 -3.32886575 - 23 Bq -0.8476 4.27585957 -2.24527458 -0.78092673 - 24 Bq 0.4238 3.95090204 -3.17393919 -0.95977056 - 25 Bq 0.4238 5.24639852 -2.27148090 -0.54141092 - 26 Bq -0.8476 -3.17037172 2.68675354 2.46526398 - 27 Bq 0.4238 -3.28267161 3.68019553 2.44376428 - 28 Bq 0.4238 -3.94421584 2.27357940 2.94531905 - 29 Bq -0.8476 1.99557119 2.18555726 2.61521570 - 30 Bq 0.4238 2.05359752 3.15668513 2.38382002 - 31 Bq 0.4238 2.69507565 1.96165603 3.29386296 + 1 K 19.0000 -0.16405471 -0.65221599 0.38708492 Atomic Mass ----------- @@ -18600,77 +16881,55 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7979066562 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1500613482 1.2327266556 4.0920516563 + -5.8903506918 -23.4176805650 13.8982041003 - Forming initial guess at 34.8s + Forming initial guess at 34.7s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4374520048365518 - Starting SCF solution at 34.8s + Starting SCF solution at 34.7s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4374520048365518 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4374520048365518 Final RHF results ------------------ - Total SCF energy = -593.051345153697 - One-electron energy = -811.730103318229 - Two-electron energy = 219.476664820697 - Nuclear repulsion energy = -0.797906656164 + Total SCF energy = -593.032367793732 + One-electron energy = -812.071712190699 + Two-electron energy = 219.476796401804 + Nuclear repulsion energy = -0.437452004837 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4374520048365518 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00417942 0.03433321 0.11396951 - 2 Bq 0.0000 -0.25212448 -2.69459396 -0.50080283 - 3 Bq 0.0000 -0.65392615 -3.22443504 0.18743611 - 4 Bq 0.0000 -0.42053894 -2.91495587 -1.41673241 - 5 Bq 0.0000 2.67679400 -0.08124928 -0.04658044 - 6 Bq 0.0000 3.25224243 -0.21770734 0.70580729 - 7 Bq 0.0000 3.01619532 -0.21017507 -0.93203784 - 8 Bq 0.0000 -0.14514282 0.49746456 -2.63522968 - 9 Bq 0.0000 0.44731823 1.13688987 -3.03016534 - 10 Bq 0.0000 -0.96202498 0.27449039 -3.08113986 - 11 Bq 0.0000 0.13818278 -0.66738833 2.78059423 - 12 Bq 0.0000 0.79187880 -1.34439013 2.95437305 - 13 Bq 0.0000 0.02772972 0.04536114 3.40959192 - 14 Bq 0.0000 -2.74913872 0.41836247 0.35518347 - 15 Bq 0.0000 -2.94003528 0.65053914 1.26375460 - 16 Bq 0.0000 -3.13240385 0.92739757 -0.35884805 - 17 Bq 0.0000 0.22647650 2.69286570 0.31718949 - 18 Bq 0.0000 0.31629667 2.86296182 1.25465879 - 19 Bq 0.0000 -0.08664263 3.35320388 -0.30067691 - 20 Bq -0.8476 -1.98322789 -2.28622344 -3.62987489 - 21 Bq 0.4238 -2.34023289 -3.18254770 -3.89284053 - 22 Bq 0.4238 -2.73683640 -1.70187050 -3.32886575 - 23 Bq -0.8476 4.27585957 -2.24527458 -0.78092673 - 24 Bq 0.4238 3.95090204 -3.17393919 -0.95977056 - 25 Bq 0.4238 5.24639852 -2.27148090 -0.54141092 - 26 Bq -0.8476 -3.17037172 2.68675354 2.46526398 - 27 Bq 0.4238 -3.28267161 3.68019553 2.44376428 - 28 Bq 0.4238 -3.94421584 2.27357940 2.94531905 - 29 Bq -0.8476 1.99557119 2.18555726 2.61521570 - 30 Bq 0.4238 2.05359752 3.15668513 2.38382002 - 31 Bq 0.4238 2.69507565 1.96165603 3.29386296 + 1 K 19.0000 -0.16405471 -0.65221599 0.38708492 Atomic Mass ----------- @@ -18678,13 +16937,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7979066562 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1500613482 1.2327266556 4.0920516563 + -5.8903506918 -23.4176805650 13.8982041003 @@ -18692,44 +16951,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.007898 0.064880 0.215371 -0.002892 -0.002327 -0.002669 - 2 Bq -0.476446 -5.092044 -0.946380 0.000000 0.000000 0.000000 - 3 Bq -1.235741 -6.093299 0.354203 0.000000 0.000000 0.000000 - 4 Bq -0.794703 -5.508468 -2.677236 0.000000 0.000000 0.000000 - 5 Bq 5.058407 -0.153539 -0.088024 0.000000 0.000000 0.000000 - 6 Bq 6.145847 -0.411407 1.333782 0.000000 0.000000 0.000000 - 7 Bq 5.699783 -0.397173 -1.761296 0.000000 0.000000 0.000000 - 8 Bq -0.274280 0.940072 -4.979862 0.000000 0.000000 0.000000 - 9 Bq 0.845309 2.148410 -5.726182 0.000000 0.000000 0.000000 - 10 Bq -1.817964 0.518712 -5.822510 0.000000 0.000000 0.000000 - 11 Bq 0.261128 -1.261181 5.254561 0.000000 0.000000 0.000000 - 12 Bq 1.496434 -2.540529 5.582956 0.000000 0.000000 0.000000 - 13 Bq 0.052402 0.085720 6.443194 0.000000 0.000000 0.000000 - 14 Bq -5.195119 0.790590 0.671199 0.000000 0.000000 0.000000 - 15 Bq -5.555861 1.229341 2.388150 0.000000 0.000000 0.000000 - 16 Bq -5.919385 1.752527 -0.678124 0.000000 0.000000 0.000000 - 17 Bq 0.427979 5.088778 0.599401 0.000000 0.000000 0.000000 - 18 Bq 0.597714 5.410213 2.370961 0.000000 0.000000 0.000000 - 19 Bq -0.163731 6.336637 -0.568197 0.000000 0.000000 0.000000 - 20 Bq -3.747757 -4.320336 -6.859469 -0.004170 -0.004888 -0.007884 - 21 Bq -4.422399 -6.014143 -7.356402 0.001541 0.002121 0.002642 - 22 Bq -5.171871 -3.216069 -6.290644 0.003070 0.001950 0.003867 - 23 Bq 8.080203 -4.242954 -1.475738 0.008472 -0.004517 -0.001775 - 24 Bq 7.466122 -5.997875 -1.813703 -0.003328 0.002702 0.000905 - 25 Bq 9.914256 -4.292476 -1.023118 -0.003241 0.001424 0.000405 - 26 Bq -5.991134 5.077228 4.658673 -0.007006 0.005863 0.005196 - 27 Bq -6.203350 6.954561 4.618045 0.002434 -0.002705 -0.001728 - 28 Bq -7.453487 4.296442 5.565846 0.003066 -0.001741 -0.002201 - 29 Bq 3.771083 4.130104 4.942041 0.008281 0.008909 0.010358 - 30 Bq 3.880737 5.965270 4.504767 -0.002921 -0.004433 -0.003221 - 31 Bq 5.092954 3.706992 6.224498 -0.003307 -0.002360 -0.003895 + 1 K -0.310018 -1.232510 0.731484 -0.003729 -0.000796 0.000661 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 + Bq nuclear interaction energy = -0.4374520048365518 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -18740,56 +16966,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00400620 0.03450956 0.11465329 - 2 Bq 0.0000 -0.25124623 -2.69477782 -0.50073897 - 3 Bq 0.0000 -0.66067801 -3.23310255 0.17632907 - 4 Bq 0.0000 -0.42962554 -2.92671959 -1.41191011 - 5 Bq 0.0000 2.67676209 -0.07944374 -0.04606027 - 6 Bq 0.0000 3.26429052 -0.22177443 0.69583012 - 7 Bq 0.0000 3.03017399 -0.21418770 -0.92514677 - 8 Bq 0.0000 -0.14512048 0.49754534 -2.63457448 - 9 Bq 0.0000 0.43712068 1.13836480 -3.04224430 - 10 Bq 0.0000 -0.95795905 0.28464524 -3.09263124 - 11 Bq 0.0000 0.13729599 -0.66794551 2.78098164 - 12 Bq 0.0000 0.79570619 -1.33689587 2.96766438 - 13 Bq 0.0000 0.03915471 0.03908841 3.41841425 - 14 Bq 0.0000 -2.74972092 0.41699514 0.35478865 - 15 Bq 0.0000 -2.94908042 0.66272261 1.25796240 - 16 Bq 0.0000 -3.13959313 0.93688349 -0.34775299 - 17 Bq 0.0000 0.22594440 2.69241473 0.31563403 - 18 Bq 0.0000 0.30988882 2.88058070 1.25019059 - 19 Bq 0.0000 -0.08871360 3.36643670 -0.28647370 - 20 Bq -0.8476 -1.98356630 -2.28684850 -3.62964309 - 21 Bq 0.4238 -2.34229970 -3.18217209 -3.89366210 - 22 Bq 0.4238 -2.73612658 -1.70118363 -3.32856224 - 23 Bq -0.8476 4.27582367 -2.24632078 -0.78103062 - 24 Bq 0.4238 3.95095501 -3.17491475 -0.96040066 - 25 Bq 0.4238 5.24644668 -2.27253560 -0.54185757 - 26 Bq -0.8476 -3.17028011 2.68694979 2.46456909 - 27 Bq 0.4238 -3.28456483 3.68012753 2.44139596 - 28 Bq 0.4238 -3.94000982 2.27355078 2.95100248 - 29 Bq -0.8476 1.99520223 2.18471019 2.61480510 - 30 Bq 0.4238 2.05368399 3.15579611 2.38334876 - 31 Bq 0.4238 2.69460253 1.96052327 3.29346514 + 1 K 19.0000 -0.18179911 -0.65687205 0.38619524 Atomic Mass ----------- @@ -18797,77 +16993,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7981741457 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1438419231 1.2390585531 4.1166027921 + -6.5274596320 -23.5848555466 13.8662603729 - Forming initial guess at 35.1s + Forming initial guess at 34.9s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4349697770404897 - Starting SCF solution at 35.1s + Starting SCF solution at 34.9s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4349697770404897 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4349697770404897 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4349697770404897 Final RHF results ------------------ - Total SCF energy = -593.051359258587 - One-electron energy = -811.729849933562 - Two-electron energy = 219.476664820697 - Nuclear repulsion energy = -0.798174145722 + Total SCF energy = -593.032237079052 + One-electron energy = -812.074066937948 + Two-electron energy = 219.476799635937 + Nuclear repulsion energy = -0.434969777040 - Time for solution = 0.2s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4349697770404897 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00400620 0.03450956 0.11465329 - 2 Bq 0.0000 -0.25124623 -2.69477782 -0.50073897 - 3 Bq 0.0000 -0.66067801 -3.23310255 0.17632907 - 4 Bq 0.0000 -0.42962554 -2.92671959 -1.41191011 - 5 Bq 0.0000 2.67676209 -0.07944374 -0.04606027 - 6 Bq 0.0000 3.26429052 -0.22177443 0.69583012 - 7 Bq 0.0000 3.03017399 -0.21418770 -0.92514677 - 8 Bq 0.0000 -0.14512048 0.49754534 -2.63457448 - 9 Bq 0.0000 0.43712068 1.13836480 -3.04224430 - 10 Bq 0.0000 -0.95795905 0.28464524 -3.09263124 - 11 Bq 0.0000 0.13729599 -0.66794551 2.78098164 - 12 Bq 0.0000 0.79570619 -1.33689587 2.96766438 - 13 Bq 0.0000 0.03915471 0.03908841 3.41841425 - 14 Bq 0.0000 -2.74972092 0.41699514 0.35478865 - 15 Bq 0.0000 -2.94908042 0.66272261 1.25796240 - 16 Bq 0.0000 -3.13959313 0.93688349 -0.34775299 - 17 Bq 0.0000 0.22594440 2.69241473 0.31563403 - 18 Bq 0.0000 0.30988882 2.88058070 1.25019059 - 19 Bq 0.0000 -0.08871360 3.36643670 -0.28647370 - 20 Bq -0.8476 -1.98356630 -2.28684850 -3.62964309 - 21 Bq 0.4238 -2.34229970 -3.18217209 -3.89366210 - 22 Bq 0.4238 -2.73612658 -1.70118363 -3.32856224 - 23 Bq -0.8476 4.27582367 -2.24632078 -0.78103062 - 24 Bq 0.4238 3.95095501 -3.17491475 -0.96040066 - 25 Bq 0.4238 5.24644668 -2.27253560 -0.54185757 - 26 Bq -0.8476 -3.17028011 2.68694979 2.46456909 - 27 Bq 0.4238 -3.28456483 3.68012753 2.44139596 - 28 Bq 0.4238 -3.94000982 2.27355078 2.95100248 - 29 Bq -0.8476 1.99520223 2.18471019 2.61480510 - 30 Bq 0.4238 2.05368399 3.15579611 2.38334876 - 31 Bq 0.4238 2.69460253 1.96052327 3.29346514 + 1 K 19.0000 -0.18179911 -0.65687205 0.38619524 Atomic Mass ----------- @@ -18875,13 +17051,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7981741457 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1438419231 1.2390585531 4.1166027921 + -6.5274596320 -23.5848555466 13.8662603729 @@ -18889,44 +17065,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.007571 0.065214 0.216663 -0.002892 -0.002329 -0.002672 - 2 Bq -0.474787 -5.092392 -0.946259 0.000000 0.000000 0.000000 - 3 Bq -1.248500 -6.109678 0.333214 0.000000 0.000000 0.000000 - 4 Bq -0.811875 -5.530698 -2.668123 0.000000 0.000000 0.000000 - 5 Bq 5.058347 -0.150127 -0.087041 0.000000 0.000000 0.000000 - 6 Bq 6.168615 -0.419093 1.314928 0.000000 0.000000 0.000000 - 7 Bq 5.726199 -0.404756 -1.748274 0.000000 0.000000 0.000000 - 8 Bq -0.274238 0.940224 -4.978624 0.000000 0.000000 0.000000 - 9 Bq 0.826038 2.151198 -5.749008 0.000000 0.000000 0.000000 - 10 Bq -1.810280 0.537902 -5.844226 0.000000 0.000000 0.000000 - 11 Bq 0.259452 -1.262234 5.255293 0.000000 0.000000 0.000000 - 12 Bq 1.503667 -2.526367 5.608073 0.000000 0.000000 0.000000 - 13 Bq 0.073992 0.073866 6.459866 0.000000 0.000000 0.000000 - 14 Bq -5.196219 0.788007 0.670453 0.000000 0.000000 0.000000 - 15 Bq -5.572954 1.252364 2.377204 0.000000 0.000000 0.000000 - 16 Bq -5.932971 1.770453 -0.657158 0.000000 0.000000 0.000000 - 17 Bq 0.426973 5.087926 0.596462 0.000000 0.000000 0.000000 - 18 Bq 0.585605 5.443508 2.362518 0.000000 0.000000 0.000000 - 19 Bq -0.167644 6.361643 -0.541357 0.000000 0.000000 0.000000 - 20 Bq -3.748397 -4.321517 -6.859031 -0.004169 -0.004886 -0.007881 - 21 Bq -4.426305 -6.013433 -7.357954 0.001541 0.002119 0.002640 - 22 Bq -5.170530 -3.214771 -6.290071 0.003070 0.001950 0.003868 - 23 Bq 8.080135 -4.244931 -1.475934 0.008469 -0.004518 -0.001776 - 24 Bq 7.466222 -5.999719 -1.814894 -0.003326 0.002702 0.000906 - 25 Bq 9.914347 -4.294470 -1.023962 -0.003240 0.001425 0.000406 - 26 Bq -5.990961 5.077599 4.657360 -0.007009 0.005865 0.005195 - 27 Bq -6.206928 6.954433 4.613569 0.002436 -0.002705 -0.001726 - 28 Bq -7.445539 4.296388 5.576586 0.003064 -0.001741 -0.002206 - 29 Bq 3.770386 4.128504 4.941265 0.008289 0.008916 0.010366 - 30 Bq 3.880900 5.963590 4.503876 -0.002924 -0.004436 -0.003223 - 31 Bq 5.092060 3.704852 6.223747 -0.003309 -0.002361 -0.003898 + 1 K -0.343551 -1.241308 0.729803 -0.003722 -0.000776 0.000665 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 + Bq nuclear interaction energy = -0.4349697770404897 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -18937,56 +17080,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00381916 0.03469956 0.11538550 - 2 Bq 0.0000 -0.25004556 -2.69462977 -0.50056622 - 3 Bq 0.0000 -0.66956543 -3.24455466 0.16082227 - 4 Bq 0.0000 -0.44182467 -2.94256341 -1.40477786 - 5 Bq 0.0000 2.67628720 -0.07738210 -0.04543816 - 6 Bq 0.0000 3.28020502 -0.22712182 0.68168654 - 7 Bq 0.0000 3.04902210 -0.21950829 -0.91533346 - 8 Bq 0.0000 -0.14499133 0.49743669 -2.63347534 - 9 Bq 0.0000 0.42286504 1.13995778 -3.05839278 - 10 Bq 0.0000 -0.95193867 0.29859561 -3.10797214 - 11 Bq 0.0000 0.13609950 -0.66855768 2.78102940 - 12 Bq 0.0000 0.80043822 -1.32633041 2.98557313 - 13 Bq 0.0000 0.05467193 0.03009171 3.42995743 - 14 Bq 0.0000 -2.75006093 0.41516799 0.35426954 - 15 Bq 0.0000 -2.96133965 0.67915258 1.24954742 - 16 Bq 0.0000 -3.14915608 0.94940536 -0.33214323 - 17 Bq 0.0000 0.22550622 2.69142510 0.31377078 - 18 Bq 0.0000 0.30111021 2.90447409 1.24368649 - 19 Bq 0.0000 -0.09112743 3.38350571 -0.26641589 - 20 Bq -0.8476 -1.98392923 -2.28752018 -3.62939589 - 21 Bq 0.4238 -2.34451407 -3.18176754 -3.89453783 - 22 Bq 0.4238 -2.73536104 -1.70044911 -3.32823515 - 23 Bq -0.8476 4.27578516 -2.24744037 -0.78114304 - 24 Bq 0.4238 3.95100634 -3.17595924 -0.96106368 - 25 Bq 0.4238 5.24649541 -2.27366681 -0.54232558 - 26 Bq -0.8476 -3.17018162 2.68715912 2.46383138 - 27 Bq 0.4238 -3.28661482 3.68004327 2.43884354 - 28 Bq 0.4238 -3.93549001 2.27354968 2.95701522 - 29 Bq -0.8476 1.99480622 2.18380325 2.61436485 - 30 Bq 0.4238 2.05377519 3.15484459 2.38284513 - 31 Bq 0.4238 2.69409407 1.95930969 3.29303940 + 1 K 19.0000 -0.19959320 -0.66045312 0.38545811 Atomic Mass ----------- @@ -18994,77 +17107,169 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7984528366 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1371262225 1.2458805243 4.1428925078 + -7.1663525249 -23.7134329222 13.8397939500 + + + + Forming initial guess at 35.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4325142850225786 + + Starting SCF solution at 35.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4325142850225786 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4325142850225786 + + + Final RHF results + ------------------ + + Total SCF energy = -593.032107776338 + One-electron energy = -812.076393127273 + Two-electron energy = 219.476799635958 + Nuclear repulsion energy = -0.432514285023 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4325142850225786 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.19959320 -0.66045312 0.38545811 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -7.1663525249 -23.7134329222 13.8397939500 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.377176 -1.248075 0.728410 -0.003716 -0.000754 0.000667 + + Bq nuclear interaction energy = -0.4325142850225786 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.21744520 -0.66289582 0.38490340 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -7.8073251586 -23.8011376257 13.8198770521 Forming initial guess at 35.4s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4300829946961979 Starting SCF solution at 35.4s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4300829946961979 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4300829946961979 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4300829946961979 Final RHF results ------------------ - Total SCF energy = -593.051373955298 - One-electron energy = -811.729585939356 - Two-electron energy = 219.476664820697 - Nuclear repulsion energy = -0.798452836639 + Total SCF energy = -593.031979754147 + One-electron energy = -812.078699139807 + Two-electron energy = 219.476802380356 + Nuclear repulsion energy = -0.430082994696 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4300829946961979 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00381916 0.03469956 0.11538550 - 2 Bq 0.0000 -0.25004556 -2.69462977 -0.50056622 - 3 Bq 0.0000 -0.66956543 -3.24455466 0.16082227 - 4 Bq 0.0000 -0.44182467 -2.94256341 -1.40477786 - 5 Bq 0.0000 2.67628720 -0.07738210 -0.04543816 - 6 Bq 0.0000 3.28020502 -0.22712182 0.68168654 - 7 Bq 0.0000 3.04902210 -0.21950829 -0.91533346 - 8 Bq 0.0000 -0.14499133 0.49743669 -2.63347534 - 9 Bq 0.0000 0.42286504 1.13995778 -3.05839278 - 10 Bq 0.0000 -0.95193867 0.29859561 -3.10797214 - 11 Bq 0.0000 0.13609950 -0.66855768 2.78102940 - 12 Bq 0.0000 0.80043822 -1.32633041 2.98557313 - 13 Bq 0.0000 0.05467193 0.03009171 3.42995743 - 14 Bq 0.0000 -2.75006093 0.41516799 0.35426954 - 15 Bq 0.0000 -2.96133965 0.67915258 1.24954742 - 16 Bq 0.0000 -3.14915608 0.94940536 -0.33214323 - 17 Bq 0.0000 0.22550622 2.69142510 0.31377078 - 18 Bq 0.0000 0.30111021 2.90447409 1.24368649 - 19 Bq 0.0000 -0.09112743 3.38350571 -0.26641589 - 20 Bq -0.8476 -1.98392923 -2.28752018 -3.62939589 - 21 Bq 0.4238 -2.34451407 -3.18176754 -3.89453783 - 22 Bq 0.4238 -2.73536104 -1.70044911 -3.32823515 - 23 Bq -0.8476 4.27578516 -2.24744037 -0.78114304 - 24 Bq 0.4238 3.95100634 -3.17595924 -0.96106368 - 25 Bq 0.4238 5.24649541 -2.27366681 -0.54232558 - 26 Bq -0.8476 -3.17018162 2.68715912 2.46383138 - 27 Bq 0.4238 -3.28661482 3.68004327 2.43884354 - 28 Bq 0.4238 -3.93549001 2.27354968 2.95701522 - 29 Bq -0.8476 1.99480622 2.18380325 2.61436485 - 30 Bq 0.4238 2.05377519 3.15484459 2.38284513 - 31 Bq 0.4238 2.69409407 1.95930969 3.29303940 + 1 K 19.0000 -0.21744520 -0.66289582 0.38490340 Atomic Mass ----------- @@ -19072,13 +17277,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7984528366 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1371262225 1.2458805243 4.1428925078 + -7.8073251586 -23.8011376257 13.8198770521 @@ -19086,44 +17291,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.007217 0.065573 0.218047 -0.002891 -0.002332 -0.002676 - 2 Bq -0.472518 -5.092112 -0.945933 0.000000 0.000000 0.000000 - 3 Bq -1.265295 -6.131319 0.303910 0.000000 0.000000 0.000000 - 4 Bq -0.834928 -5.560639 -2.654645 0.000000 0.000000 0.000000 - 5 Bq 5.057449 -0.146231 -0.085866 0.000000 0.000000 0.000000 - 6 Bq 6.198689 -0.429198 1.288201 0.000000 0.000000 0.000000 - 7 Bq 5.761816 -0.414811 -1.729729 0.000000 0.000000 0.000000 - 8 Bq -0.273994 0.940019 -4.976547 0.000000 0.000000 0.000000 - 9 Bq 0.799099 2.154208 -5.779524 0.000000 0.000000 0.000000 - 10 Bq -1.798903 0.564264 -5.873216 0.000000 0.000000 0.000000 - 11 Bq 0.257191 -1.263391 5.255384 0.000000 0.000000 0.000000 - 12 Bq 1.512609 -2.506401 5.641915 0.000000 0.000000 0.000000 - 13 Bq 0.103315 0.056865 6.481680 0.000000 0.000000 0.000000 - 14 Bq -5.196862 0.784554 0.669472 0.000000 0.000000 0.000000 - 15 Bq -5.596120 1.283412 2.361302 0.000000 0.000000 0.000000 - 16 Bq -5.951042 1.794116 -0.627660 0.000000 0.000000 0.000000 - 17 Bq 0.426145 5.086056 0.592941 0.000000 0.000000 0.000000 - 18 Bq 0.569016 5.488660 2.350227 0.000000 0.000000 0.000000 - 19 Bq -0.172206 6.393899 -0.503453 0.000000 0.000000 0.000000 - 20 Bq -3.749083 -4.322786 -6.858564 -0.004167 -0.004885 -0.007877 - 21 Bq -4.430489 -6.012669 -7.359609 0.001541 0.002117 0.002639 - 22 Bq -5.169083 -3.213383 -6.289452 0.003070 0.001950 0.003869 - 23 Bq 8.080062 -4.247046 -1.476146 0.008466 -0.004519 -0.001777 - 24 Bq 7.466319 -6.001693 -1.816147 -0.003324 0.002701 0.000906 - 25 Bq 9.914439 -4.296607 -1.024847 -0.003239 0.001425 0.000407 - 26 Bq -5.990775 5.077994 4.655966 -0.007012 0.005868 0.005194 - 27 Bq -6.210801 6.954273 4.608746 0.002438 -0.002705 -0.001723 - 28 Bq -7.436998 4.296386 5.587949 0.003061 -0.001741 -0.002210 - 29 Bq 3.769637 4.126790 4.940433 0.008297 0.008923 0.010375 - 30 Bq 3.881072 5.961792 4.502924 -0.002926 -0.004439 -0.003224 - 31 Bq 5.091100 3.702558 6.222942 -0.003312 -0.002362 -0.003902 + 1 K -0.410912 -1.252691 0.727362 -0.003712 -0.000732 0.000666 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 + Bq nuclear interaction energy = -0.4300829946961979 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -19134,56 +17306,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00362081 0.03490056 0.11615670 - 2 Bq 0.0000 -0.24860812 -2.69424469 -0.50031501 - 3 Bq 0.0000 -0.67995160 -3.25795126 0.14157807 - 4 Bq 0.0000 -0.45638711 -2.96149817 -1.39544208 - 5 Bq 0.0000 2.67549647 -0.07512548 -0.04473932 - 6 Bq 0.0000 3.29885712 -0.23341172 0.66393269 - 7 Bq 0.0000 3.07151054 -0.22579905 -0.90282983 - 8 Bq 0.0000 -0.14478570 0.49719330 -2.63205410 - 9 Bq 0.0000 0.40517015 1.14135033 -3.07754184 - 10 Bq 0.0000 -0.94402029 0.31561096 -3.12611981 - 11 Bq 0.0000 0.13467519 -0.66921282 2.78083609 - 12 Bq 0.0000 0.80560051 -1.31306980 3.00701398 - 13 Bq 0.0000 0.07343994 0.01866104 3.44335311 - 14 Bq 0.0000 -2.75023224 0.41300407 0.35365877 - 15 Bq 0.0000 -2.97600930 0.69878926 1.23864498 - 16 Bq 0.0000 -3.16037681 0.96405038 -0.31265827 - 17 Bq 0.0000 0.22512849 2.69005566 0.31167786 - 18 Bq 0.0000 0.29043113 2.93313841 1.23498465 - 19 Bq 0.0000 -0.09358172 3.40308529 -0.24136966 - 20 Bq -0.8476 -1.98431206 -2.28823022 -3.62913665 - 21 Bq 0.4238 -2.34684747 -3.18133841 -3.89545570 - 22 Bq 0.4238 -2.73454909 -1.69967704 -3.32788837 - 23 Bq -0.8476 4.27574403 -2.24861803 -0.78126245 - 24 Bq 0.4238 3.95105429 -3.17705821 -0.96174903 - 25 Bq 0.4238 5.24654326 -2.27485972 -0.54280722 - 26 Bq -0.8476 -3.17007732 2.68737865 2.46306141 - 27 Bq 0.4238 -3.28879920 3.67994111 2.43613798 - 28 Bq 0.4238 -3.93071370 2.27358140 2.96326620 - 29 Bq -0.8476 1.99438808 2.18284822 2.61390054 - 30 Bq 0.4238 2.05386971 3.15384283 2.38231597 - 31 Bq 0.4238 2.69355662 1.95803107 3.29259127 + 1 K 19.0000 -0.23536426 -0.66414279 0.38455781 Atomic Mass ----------- @@ -19191,77 +17333,55 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7987380733 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1300043853 1.2530972703 4.1705824336 + -8.4507050894 -23.8459100191 13.8074688737 - Forming initial guess at 35.7s + Forming initial guess at 35.6s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4276728856032502 - Starting SCF solution at 35.7s + Starting SCF solution at 35.6s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4276728856032502 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4276728856032502 Final RHF results ------------------ - Total SCF energy = -593.051389000020 - One-electron energy = -811.729309206823 - Two-electron energy = 219.476658280118 - Nuclear repulsion energy = -0.798738073314 + Total SCF energy = -593.031852851653 + One-electron energy = -812.080982346395 + Two-electron energy = 219.476802380345 + Nuclear repulsion energy = -0.427672885603 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4276728856032502 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00362081 0.03490056 0.11615670 - 2 Bq 0.0000 -0.24860812 -2.69424469 -0.50031501 - 3 Bq 0.0000 -0.67995160 -3.25795126 0.14157807 - 4 Bq 0.0000 -0.45638711 -2.96149817 -1.39544208 - 5 Bq 0.0000 2.67549647 -0.07512548 -0.04473932 - 6 Bq 0.0000 3.29885712 -0.23341172 0.66393269 - 7 Bq 0.0000 3.07151054 -0.22579905 -0.90282983 - 8 Bq 0.0000 -0.14478570 0.49719330 -2.63205410 - 9 Bq 0.0000 0.40517015 1.14135033 -3.07754184 - 10 Bq 0.0000 -0.94402029 0.31561096 -3.12611981 - 11 Bq 0.0000 0.13467519 -0.66921282 2.78083609 - 12 Bq 0.0000 0.80560051 -1.31306980 3.00701398 - 13 Bq 0.0000 0.07343994 0.01866104 3.44335311 - 14 Bq 0.0000 -2.75023224 0.41300407 0.35365877 - 15 Bq 0.0000 -2.97600930 0.69878926 1.23864498 - 16 Bq 0.0000 -3.16037681 0.96405038 -0.31265827 - 17 Bq 0.0000 0.22512849 2.69005566 0.31167786 - 18 Bq 0.0000 0.29043113 2.93313841 1.23498465 - 19 Bq 0.0000 -0.09358172 3.40308529 -0.24136966 - 20 Bq -0.8476 -1.98431206 -2.28823022 -3.62913665 - 21 Bq 0.4238 -2.34684747 -3.18133841 -3.89545570 - 22 Bq 0.4238 -2.73454909 -1.69967704 -3.32788837 - 23 Bq -0.8476 4.27574403 -2.24861803 -0.78126245 - 24 Bq 0.4238 3.95105429 -3.17705821 -0.96174903 - 25 Bq 0.4238 5.24654326 -2.27485972 -0.54280722 - 26 Bq -0.8476 -3.17007732 2.68737865 2.46306141 - 27 Bq 0.4238 -3.28879920 3.67994111 2.43613798 - 28 Bq 0.4238 -3.93071370 2.27358140 2.96326620 - 29 Bq -0.8476 1.99438808 2.18284822 2.61390054 - 30 Bq 0.4238 2.05386971 3.15384283 2.38231597 - 31 Bq 0.4238 2.69355662 1.95803107 3.29259127 + 1 K 19.0000 -0.23536426 -0.66414279 0.38455781 Atomic Mass ----------- @@ -19269,13 +17389,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7987380733 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1300043853 1.2530972703 4.1705824336 + -8.4507050894 -23.8459100191 13.8074688737 @@ -19283,44 +17403,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.006842 0.065952 0.219504 -0.002891 -0.002335 -0.002680 - 2 Bq -0.469801 -5.091384 -0.945458 0.000000 0.000000 0.000000 - 3 Bq -1.284922 -6.156635 0.267544 0.000000 0.000000 0.000000 - 4 Bq -0.862447 -5.596420 -2.637003 0.000000 0.000000 0.000000 - 5 Bq 5.055955 -0.141967 -0.084545 0.000000 0.000000 0.000000 - 6 Bq 6.233936 -0.441084 1.254651 0.000000 0.000000 0.000000 - 7 Bq 5.804313 -0.426698 -1.706101 0.000000 0.000000 0.000000 - 8 Bq -0.273605 0.939559 -4.973861 0.000000 0.000000 0.000000 - 9 Bq 0.765661 2.156839 -5.815711 0.000000 0.000000 0.000000 - 10 Bq -1.783940 0.596418 -5.907510 0.000000 0.000000 0.000000 - 11 Bq 0.254499 -1.264629 5.255018 0.000000 0.000000 0.000000 - 12 Bq 1.522364 -2.481342 5.682432 0.000000 0.000000 0.000000 - 13 Bq 0.138781 0.035264 6.506994 0.000000 0.000000 0.000000 - 14 Bq -5.197185 0.780465 0.668318 0.000000 0.000000 0.000000 - 15 Bq -5.623842 1.320520 2.340700 0.000000 0.000000 0.000000 - 16 Bq -5.972246 1.821791 -0.590838 0.000000 0.000000 0.000000 - 17 Bq 0.425431 5.083468 0.588986 0.000000 0.000000 0.000000 - 18 Bq 0.548835 5.542828 2.333783 0.000000 0.000000 0.000000 - 19 Bq -0.176844 6.430899 -0.456123 0.000000 0.000000 0.000000 - 20 Bq -3.749806 -4.324128 -6.858074 -0.004166 -0.004884 -0.007873 - 21 Bq -4.434899 -6.011858 -7.361344 0.001541 0.002114 0.002637 - 22 Bq -5.167548 -3.211924 -6.288797 0.003070 0.001950 0.003870 - 23 Bq 8.079985 -4.249272 -1.476372 0.008462 -0.004520 -0.001778 - 24 Bq 7.466410 -6.003769 -1.817442 -0.003322 0.002701 0.000907 - 25 Bq 9.914529 -4.298862 -1.025757 -0.003238 0.001426 0.000407 - 26 Bq -5.990577 5.078409 4.654511 -0.007016 0.005870 0.005193 - 27 Bq -6.214929 6.954080 4.603633 0.002440 -0.002705 -0.001721 - 28 Bq -7.427972 4.296446 5.599761 0.003059 -0.001742 -0.002215 - 29 Bq 3.768847 4.124985 4.939556 0.008306 0.008930 0.010384 - 30 Bq 3.881251 5.959899 4.501924 -0.002930 -0.004442 -0.003226 - 31 Bq 5.090084 3.700142 6.222095 -0.003316 -0.002364 -0.003905 + 1 K -0.444774 -1.255048 0.726709 -0.003709 -0.000709 0.000664 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 + Bq nuclear interaction energy = -0.4276728856032502 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -19331,56 +17418,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00341255 0.03511102 0.11696205 - 2 Bq 0.0000 -0.24702737 -2.69373573 -0.50002061 - 3 Bq 0.0000 -0.69116596 -3.27241464 0.11943130 - 4 Bq 0.0000 -0.47248596 -2.98243883 -1.38414048 - 5 Bq 0.0000 2.67453871 -0.07273074 -0.04398884 - 6 Bq 0.0000 3.31905862 -0.24027360 0.64330478 - 7 Bq 0.0000 3.09629937 -0.23268689 -0.88801548 - 8 Bq 0.0000 -0.14453898 0.49688010 -2.63044851 - 9 Bq 0.0000 0.38481339 1.14227031 -3.09853674 - 10 Bq 0.0000 -0.93437716 0.33483832 -3.14595515 - 11 Bq 0.0000 0.13311209 -0.66990143 2.78052107 - 12 Bq 0.0000 0.81073748 -1.29762669 3.03078867 - 13 Bq 0.0000 0.09449244 0.00521169 3.45770626 - 14 Bq 0.0000 -2.75032572 0.41063631 0.35299128 - 15 Bq 0.0000 -2.99221326 0.72048508 1.22553538 - 16 Bq 0.0000 -3.17250791 0.97985661 -0.29012570 - 17 Bq 0.0000 0.22476803 2.68848794 0.30943346 - 18 Bq 0.0000 0.27839771 2.96490169 1.22407458 - 19 Bq 0.0000 -0.09580702 3.42382161 -0.21245258 - 20 Bq -0.8476 -1.98471247 -2.28897452 -3.62886719 - 21 Bq 0.4238 -2.34928498 -3.18088710 -3.89640943 - 22 Bq 0.4238 -2.73369447 -1.69887346 -3.32752404 - 23 Bq -0.8476 4.27570003 -2.24984535 -0.78138799 - 24 Bq 0.4238 3.95109722 -3.17820380 -0.96245045 - 25 Bq 0.4238 5.24658838 -2.27610628 -0.54329800 - 26 Bq -0.8476 -3.16996764 2.68760676 2.46226507 - 27 Bq 0.4238 -3.29110778 3.67981933 2.43329454 - 28 Bq 0.4238 -3.92571085 2.27365032 2.96970269 - 29 Bq -0.8476 1.99395031 2.18185123 2.61341510 - 30 Bq 0.4238 2.05396665 3.15279727 2.38176487 - 31 Bq 0.4238 2.69299297 1.95669563 3.29212330 + 1 K 19.0000 -0.25336002 -0.66414470 0.38444393 Atomic Mass ----------- @@ -19388,77 +17445,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7990268463 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1225268002 1.2606538039 4.1994983237 + -9.0968391452 -23.8459783336 13.8033800350 - Forming initial guess at 36.0s + Forming initial guess at 35.9s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4252804300183378 - Starting SCF solution at 36.0s + Starting SCF solution at 35.9s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4252804300183378 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4252804300183378 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4252804300183378 Final RHF results ------------------ - Total SCF energy = -593.051404231559 - One-electron energy = -811.729035665393 - Two-electron energy = 219.476658280117 - Nuclear repulsion energy = -0.799026846284 + Total SCF energy = -593.031726885031 + One-electron energy = -812.083251104754 + Two-electron energy = 219.476804649742 + Nuclear repulsion energy = -0.425280430018 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4252804300183378 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00341255 0.03511102 0.11696205 - 2 Bq 0.0000 -0.24702737 -2.69373573 -0.50002061 - 3 Bq 0.0000 -0.69116596 -3.27241464 0.11943130 - 4 Bq 0.0000 -0.47248596 -2.98243883 -1.38414048 - 5 Bq 0.0000 2.67453871 -0.07273074 -0.04398884 - 6 Bq 0.0000 3.31905862 -0.24027360 0.64330478 - 7 Bq 0.0000 3.09629937 -0.23268689 -0.88801548 - 8 Bq 0.0000 -0.14453898 0.49688010 -2.63044851 - 9 Bq 0.0000 0.38481339 1.14227031 -3.09853674 - 10 Bq 0.0000 -0.93437716 0.33483832 -3.14595515 - 11 Bq 0.0000 0.13311209 -0.66990143 2.78052107 - 12 Bq 0.0000 0.81073748 -1.29762669 3.03078867 - 13 Bq 0.0000 0.09449244 0.00521169 3.45770626 - 14 Bq 0.0000 -2.75032572 0.41063631 0.35299128 - 15 Bq 0.0000 -2.99221326 0.72048508 1.22553538 - 16 Bq 0.0000 -3.17250791 0.97985661 -0.29012570 - 17 Bq 0.0000 0.22476803 2.68848794 0.30943346 - 18 Bq 0.0000 0.27839771 2.96490169 1.22407458 - 19 Bq 0.0000 -0.09580702 3.42382161 -0.21245258 - 20 Bq -0.8476 -1.98471247 -2.28897452 -3.62886719 - 21 Bq 0.4238 -2.34928498 -3.18088710 -3.89640943 - 22 Bq 0.4238 -2.73369447 -1.69887346 -3.32752404 - 23 Bq -0.8476 4.27570003 -2.24984535 -0.78138799 - 24 Bq 0.4238 3.95109722 -3.17820380 -0.96245045 - 25 Bq 0.4238 5.24658838 -2.27610628 -0.54329800 - 26 Bq -0.8476 -3.16996764 2.68760676 2.46226507 - 27 Bq 0.4238 -3.29110778 3.67981933 2.43329454 - 28 Bq 0.4238 -3.92571085 2.27365032 2.96970269 - 29 Bq -0.8476 1.99395031 2.18185123 2.61341510 - 30 Bq 0.4238 2.05396665 3.15279727 2.38176487 - 31 Bq 0.4238 2.69299297 1.95669563 3.29212330 + 1 K 19.0000 -0.25336002 -0.66414470 0.38444393 Atomic Mass ----------- @@ -19466,13 +17503,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7990268463 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1225268002 1.2606538039 4.1994983237 + -9.0968391452 -23.8459783336 13.8033800350 @@ -19480,44 +17517,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.006449 0.066350 0.221026 -0.002891 -0.002337 -0.002685 - 2 Bq -0.466814 -5.090422 -0.944902 0.000000 0.000000 0.000000 - 3 Bq -1.306114 -6.183967 0.225692 0.000000 0.000000 0.000000 - 4 Bq -0.892869 -5.635992 -2.615646 0.000000 0.000000 0.000000 - 5 Bq 5.054145 -0.137441 -0.083127 0.000000 0.000000 0.000000 - 6 Bq 6.272111 -0.454051 1.215670 0.000000 0.000000 0.000000 - 7 Bq 5.851157 -0.439714 -1.678106 0.000000 0.000000 0.000000 - 8 Bq -0.273139 0.938967 -4.970827 0.000000 0.000000 0.000000 - 9 Bq 0.727192 2.158578 -5.855385 0.000000 0.000000 0.000000 - 10 Bq -1.765717 0.632753 -5.944993 0.000000 0.000000 0.000000 - 11 Bq 0.251545 -1.265930 5.254423 0.000000 0.000000 0.000000 - 12 Bq 1.532072 -2.452159 5.727360 0.000000 0.000000 0.000000 - 13 Bq 0.178565 0.009849 6.534117 0.000000 0.000000 0.000000 - 14 Bq -5.197362 0.775990 0.667057 0.000000 0.000000 0.000000 - 15 Bq -5.654463 1.361519 2.315926 0.000000 0.000000 0.000000 - 16 Bq -5.995171 1.851660 -0.548258 0.000000 0.000000 0.000000 - 17 Bq 0.424750 5.080506 0.584744 0.000000 0.000000 0.000000 - 18 Bq 0.526095 5.602852 2.313166 0.000000 0.000000 0.000000 - 19 Bq -0.181049 6.470085 -0.401477 0.000000 0.000000 0.000000 - 20 Bq -3.750563 -4.325535 -6.857565 -0.004164 -0.004882 -0.007868 - 21 Bq -4.439505 -6.011005 -7.363146 0.001541 0.002111 0.002635 - 22 Bq -5.165933 -3.210405 -6.288109 0.003069 0.001949 0.003871 - 23 Bq 8.079901 -4.251591 -1.476609 0.008458 -0.004521 -0.001779 - 24 Bq 7.466491 -6.005934 -1.818768 -0.003320 0.002700 0.000908 - 25 Bq 9.914614 -4.301217 -1.026684 -0.003237 0.001426 0.000408 - 26 Bq -5.990370 5.078840 4.653006 -0.007019 0.005873 0.005192 - 27 Bq -6.219292 6.953850 4.598260 0.002443 -0.002705 -0.001719 - 28 Bq -7.418518 4.296576 5.611924 0.003056 -0.001742 -0.002220 - 29 Bq 3.768020 4.123101 4.938638 0.008316 0.008938 0.010393 - 30 Bq 3.881434 5.957923 4.500883 -0.002933 -0.004446 -0.003228 - 31 Bq 5.089019 3.697619 6.221211 -0.003319 -0.002365 -0.003908 + 1 K -0.478781 -1.255051 0.726494 -0.003708 -0.000684 0.000659 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 + Bq nuclear interaction energy = -0.4252804300183378 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -19528,56 +17532,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00319522 0.03532998 0.11779902 - 2 Bq 0.0000 -0.24539818 -2.69322151 -0.49971962 - 3 Bq 0.0000 -0.70255638 -3.28709856 0.09539840 - 4 Bq 0.0000 -0.48926047 -3.00426254 -1.37128927 - 5 Bq 0.0000 2.67356852 -0.07025166 -0.04321116 - 6 Bq 0.0000 3.33964974 -0.24732795 0.62073826 - 7 Bq 0.0000 3.12201703 -0.23978698 -0.87146276 - 8 Bq 0.0000 -0.14428789 0.49656488 -2.62880001 - 9 Bq 0.0000 0.36273729 1.14254507 -3.12021031 - 10 Bq 0.0000 -0.92334568 0.35532296 -3.16635808 - 11 Bq 0.0000 0.13150048 -0.67061528 2.78021013 - 12 Bq 0.0000 0.81547086 -1.28067191 3.05564518 - 13 Bq 0.0000 0.11677006 -0.00968902 3.47217002 - 14 Bq 0.0000 -2.75043734 0.40819869 0.35230214 - 15 Bq 0.0000 -3.00905397 0.74304937 1.21069685 - 16 Bq 0.0000 -3.18482907 0.99588867 -0.26557593 - 17 Bq 0.0000 0.22437895 2.68690756 0.30711335 - 18 Bq 0.0000 0.26561667 2.99801537 1.21119324 - 19 Bq 0.0000 -0.09760823 3.44445501 -0.18104145 - 20 Bq -0.8476 -1.98512926 -2.28975110 -3.62858851 - 21 Bq 0.4238 -2.35181882 -3.18041514 -3.89739573 - 22 Bq 0.4238 -2.73279964 -1.69804131 -3.32714286 - 23 Bq -0.8476 4.27565272 -2.25111740 -0.78151912 - 24 Bq 0.4238 3.95113358 -3.17939169 -0.96316393 - 25 Bq 0.4238 5.24663001 -2.27740201 -0.54379476 - 26 Bq -0.8476 -3.16985260 2.68784257 2.46144581 - 27 Bq 0.4238 -3.29353674 3.67967629 2.43032063 - 28 Bq 0.4238 -3.92049877 2.27375993 2.97629195 - 29 Bq -0.8476 1.99349411 2.18081550 2.61291000 - 30 Bq 0.4238 2.05406534 3.15171160 2.38119377 - 31 Bq 0.4238 2.69240482 1.95530761 3.29163712 + 1 K 19.0000 -0.27144223 -0.66286214 0.38457927 Atomic Mass ----------- @@ -19585,77 +17559,55 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7993176761 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1147235547 1.2685156327 4.2295495663 + -9.7460771470 -23.7999284554 13.8082393257 - Forming initial guess at 36.3s + Forming initial guess at 36.1s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4229017992658196 - Starting SCF solution at 36.3s + Starting SCF solution at 36.1s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4229017992658196 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4229017992658196 Final RHF results ------------------ - Total SCF energy = -593.051419573187 - One-electron energy = -811.728760177211 - Two-electron energy = 219.476658280118 - Nuclear repulsion energy = -0.799317676094 + Total SCF energy = -593.031601650847 + One-electron energy = -812.085504501324 + Two-electron energy = 219.476804649744 + Nuclear repulsion energy = -0.422901799266 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4229017992658196 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00319522 0.03532998 0.11779902 - 2 Bq 0.0000 -0.24539818 -2.69322151 -0.49971962 - 3 Bq 0.0000 -0.70255638 -3.28709856 0.09539840 - 4 Bq 0.0000 -0.48926047 -3.00426254 -1.37128927 - 5 Bq 0.0000 2.67356852 -0.07025166 -0.04321116 - 6 Bq 0.0000 3.33964974 -0.24732795 0.62073826 - 7 Bq 0.0000 3.12201703 -0.23978698 -0.87146276 - 8 Bq 0.0000 -0.14428789 0.49656488 -2.62880001 - 9 Bq 0.0000 0.36273729 1.14254507 -3.12021031 - 10 Bq 0.0000 -0.92334568 0.35532296 -3.16635808 - 11 Bq 0.0000 0.13150048 -0.67061528 2.78021013 - 12 Bq 0.0000 0.81547086 -1.28067191 3.05564518 - 13 Bq 0.0000 0.11677006 -0.00968902 3.47217002 - 14 Bq 0.0000 -2.75043734 0.40819869 0.35230214 - 15 Bq 0.0000 -3.00905397 0.74304937 1.21069685 - 16 Bq 0.0000 -3.18482907 0.99588867 -0.26557593 - 17 Bq 0.0000 0.22437895 2.68690756 0.30711335 - 18 Bq 0.0000 0.26561667 2.99801537 1.21119324 - 19 Bq 0.0000 -0.09760823 3.44445501 -0.18104145 - 20 Bq -0.8476 -1.98512926 -2.28975110 -3.62858851 - 21 Bq 0.4238 -2.35181882 -3.18041514 -3.89739573 - 22 Bq 0.4238 -2.73279964 -1.69804131 -3.32714286 - 23 Bq -0.8476 4.27565272 -2.25111740 -0.78151912 - 24 Bq 0.4238 3.95113358 -3.17939169 -0.96316393 - 25 Bq 0.4238 5.24663001 -2.27740201 -0.54379476 - 26 Bq -0.8476 -3.16985260 2.68784257 2.46144581 - 27 Bq 0.4238 -3.29353674 3.67967629 2.43032063 - 28 Bq 0.4238 -3.92049877 2.27375993 2.97629195 - 29 Bq -0.8476 1.99349411 2.18081550 2.61291000 - 30 Bq 0.4238 2.05406534 3.15171160 2.38119377 - 31 Bq 0.4238 2.69240482 1.95530761 3.29163712 + 1 K 19.0000 -0.27144223 -0.66286214 0.38457927 Atomic Mass ----------- @@ -19663,13 +17615,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7993176761 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1147235547 1.2685156327 4.2295495663 + -9.7460771470 -23.7999284554 13.8082393257 @@ -19677,44 +17629,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.006038 0.066764 0.222608 -0.002890 -0.002340 -0.002689 - 2 Bq -0.463735 -5.089451 -0.944333 0.000000 0.000000 0.000000 - 3 Bq -1.327639 -6.211716 0.180277 0.000000 0.000000 0.000000 - 4 Bq -0.924568 -5.677233 -2.591361 0.000000 0.000000 0.000000 - 5 Bq 5.052312 -0.132756 -0.081657 0.000000 0.000000 0.000000 - 6 Bq 6.311023 -0.467382 1.173025 0.000000 0.000000 0.000000 - 7 Bq 5.899757 -0.453132 -1.646826 0.000000 0.000000 0.000000 - 8 Bq -0.272665 0.938372 -4.967712 0.000000 0.000000 0.000000 - 9 Bq 0.685474 2.159097 -5.896343 0.000000 0.000000 0.000000 - 10 Bq -1.744870 0.671463 -5.983549 0.000000 0.000000 0.000000 - 11 Bq 0.248500 -1.267279 5.253835 0.000000 0.000000 0.000000 - 12 Bq 1.541016 -2.420119 5.774332 0.000000 0.000000 0.000000 - 13 Bq 0.220663 -0.018310 6.561450 0.000000 0.000000 0.000000 - 14 Bq -5.197573 0.771384 0.665755 0.000000 0.000000 0.000000 - 15 Bq -5.686287 1.404160 2.287885 0.000000 0.000000 0.000000 - 16 Bq -6.018454 1.881957 -0.501866 0.000000 0.000000 0.000000 - 17 Bq 0.424015 5.077519 0.580360 0.000000 0.000000 0.000000 - 18 Bq 0.501943 5.665428 2.288823 0.000000 0.000000 0.000000 - 19 Bq -0.184453 6.509076 -0.342119 0.000000 0.000000 0.000000 - 20 Bq -3.751350 -4.327002 -6.857038 -0.004162 -0.004881 -0.007864 - 21 Bq -4.444293 -6.010113 -7.365010 0.001541 0.002109 0.002633 - 22 Bq -5.164243 -3.208833 -6.287388 0.003069 0.001949 0.003872 - 23 Bq 8.079812 -4.253995 -1.476857 0.008455 -0.004522 -0.001780 - 24 Bq 7.466560 -6.008179 -1.820116 -0.003318 0.002700 0.000908 - 25 Bq 9.914693 -4.303666 -1.027623 -0.003236 0.001427 0.000409 - 26 Bq -5.990153 5.079286 4.651458 -0.007023 0.005876 0.005191 - 27 Bq -6.223882 6.953580 4.592640 0.002445 -0.002705 -0.001716 - 28 Bq -7.408668 4.296783 5.624376 0.003053 -0.001743 -0.002226 - 29 Bq 3.767158 4.121144 4.937684 0.008325 0.008946 0.010403 - 30 Bq 3.881621 5.955871 4.499804 -0.002936 -0.004449 -0.003230 - 31 Bq 5.087907 3.694996 6.220292 -0.003323 -0.002366 -0.003912 + 1 K -0.512951 -1.252628 0.726749 -0.003708 -0.000658 0.000652 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 + Bq nuclear interaction energy = -0.4229017992658196 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -19725,56 +17644,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00296932 0.03555682 0.11866640 - 2 Bq 0.0000 -0.24381063 -2.69281615 -0.49944711 - 3 Bq 0.0000 -0.71353601 -3.30124877 0.07065536 - 4 Bq 0.0000 -0.50586391 -3.02587041 -1.35749835 - 5 Bq 0.0000 2.67273371 -0.06773773 -0.04242896 - 6 Bq 0.0000 3.35957874 -0.25421133 0.59735266 - 7 Bq 0.0000 3.14734084 -0.24672786 -0.85394582 - 8 Bq 0.0000 -0.14406760 0.49631271 -2.62724341 - 9 Bq 0.0000 0.34002780 1.14213527 -3.14145532 - 10 Bq 0.0000 -0.91144192 0.37604543 -3.18627958 - 11 Bq 0.0000 0.12992614 -0.67134708 2.78002469 - 12 Bq 0.0000 0.81954284 -1.26302810 3.08034354 - 13 Bq 0.0000 0.13916688 -0.02532143 3.48600944 - 14 Bq 0.0000 -2.75065929 0.40581755 0.35162432 - 15 Bq 0.0000 -3.02566419 0.76531745 1.19482130 - 16 Bq 0.0000 -3.19669831 1.01130609 -0.24022180 - 17 Bq 0.0000 0.22391757 2.68548886 0.30478700 - 18 Bq 0.0000 0.25272902 3.03075702 1.19686818 - 19 Bq 0.0000 -0.09889224 3.46392492 -0.14873272 - 20 Bq -0.8476 -1.98556187 -2.29055926 -3.62830121 - 21 Bq 0.4238 -2.35444455 -3.17992218 -3.89841259 - 22 Bq 0.4238 -2.73186544 -1.69718262 -3.32674506 - 23 Bq -0.8476 4.27560155 -2.25243127 -0.78165552 - 24 Bq 0.4238 3.95116220 -3.18061856 -0.96388649 - 25 Bq 0.4238 5.24666714 -2.27874437 -0.54429529 - 26 Bq -0.8476 -3.16973087 2.68808625 2.46060718 - 27 Bq 0.4238 -3.29609766 3.67950781 2.42720967 - 28 Bq 0.4238 -3.91509069 2.27390843 2.98300179 - 29 Bq -0.8476 1.99301999 2.17974270 2.61238593 - 30 Bq 0.4238 2.05416523 3.15058709 2.38060385 - 31 Bq 0.4238 2.69179280 1.95386917 3.29113347 + 1 K 19.0000 -0.28962016 -0.66026744 0.38497548 Atomic Mass ----------- @@ -19782,77 +17671,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7996085600 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1066129636 1.2766601197 4.2606926932 + -10.3987520685 -23.7067662380 13.8224653057 - Forming initial guess at 36.6s + Forming initial guess at 36.7s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4205326947262730 - Starting SCF solution at 36.6s + Starting SCF solution at 36.7s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4205326947262730 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4205326947262730 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4205326947262730 Final RHF results ------------------ - Total SCF energy = -593.051434919633 - One-electron energy = -811.728484639744 - Two-electron energy = 219.476658280118 - Nuclear repulsion energy = -0.799608560007 + Total SCF energy = -593.031476924929 + One-electron energy = -812.087750692133 + Two-electron energy = 219.476806461931 + Nuclear repulsion energy = -0.420532694726 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4205326947262730 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00296932 0.03555682 0.11866640 - 2 Bq 0.0000 -0.24381063 -2.69281615 -0.49944711 - 3 Bq 0.0000 -0.71353601 -3.30124877 0.07065536 - 4 Bq 0.0000 -0.50586391 -3.02587041 -1.35749835 - 5 Bq 0.0000 2.67273371 -0.06773773 -0.04242896 - 6 Bq 0.0000 3.35957874 -0.25421133 0.59735266 - 7 Bq 0.0000 3.14734084 -0.24672786 -0.85394582 - 8 Bq 0.0000 -0.14406760 0.49631271 -2.62724341 - 9 Bq 0.0000 0.34002780 1.14213527 -3.14145532 - 10 Bq 0.0000 -0.91144192 0.37604543 -3.18627958 - 11 Bq 0.0000 0.12992614 -0.67134708 2.78002469 - 12 Bq 0.0000 0.81954284 -1.26302810 3.08034354 - 13 Bq 0.0000 0.13916688 -0.02532143 3.48600944 - 14 Bq 0.0000 -2.75065929 0.40581755 0.35162432 - 15 Bq 0.0000 -3.02566419 0.76531745 1.19482130 - 16 Bq 0.0000 -3.19669831 1.01130609 -0.24022180 - 17 Bq 0.0000 0.22391757 2.68548886 0.30478700 - 18 Bq 0.0000 0.25272902 3.03075702 1.19686818 - 19 Bq 0.0000 -0.09889224 3.46392492 -0.14873272 - 20 Bq -0.8476 -1.98556187 -2.29055926 -3.62830121 - 21 Bq 0.4238 -2.35444455 -3.17992218 -3.89841259 - 22 Bq 0.4238 -2.73186544 -1.69718262 -3.32674506 - 23 Bq -0.8476 4.27560155 -2.25243127 -0.78165552 - 24 Bq 0.4238 3.95116220 -3.18061856 -0.96388649 - 25 Bq 0.4238 5.24666714 -2.27874437 -0.54429529 - 26 Bq -0.8476 -3.16973087 2.68808625 2.46060718 - 27 Bq 0.4238 -3.29609766 3.67950781 2.42720967 - 28 Bq 0.4238 -3.91509069 2.27390843 2.98300179 - 29 Bq -0.8476 1.99301999 2.17974270 2.61238593 - 30 Bq 0.4238 2.05416523 3.15058709 2.38060385 - 31 Bq 0.4238 2.69179280 1.95386917 3.29113347 + 1 K 19.0000 -0.28962016 -0.66026744 0.38497548 Atomic Mass ----------- @@ -19860,13 +17729,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7996085600 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1066129636 1.2766601197 4.2606926932 + -10.3987520685 -23.7067662380 13.8224653057 @@ -19874,44 +17743,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.005611 0.067193 0.224247 -0.002890 -0.002343 -0.002694 - 2 Bq -0.460735 -5.088685 -0.943818 0.000000 0.000000 0.000000 - 3 Bq -1.348388 -6.238456 0.133519 0.000000 0.000000 0.000000 - 4 Bq -0.955944 -5.718066 -2.565300 0.000000 0.000000 0.000000 - 5 Bq 5.050734 -0.128006 -0.080179 0.000000 0.000000 0.000000 - 6 Bq 6.348683 -0.480390 1.128833 0.000000 0.000000 0.000000 - 7 Bq 5.947612 -0.466248 -1.613724 0.000000 0.000000 0.000000 - 8 Bq -0.272248 0.937895 -4.964770 0.000000 0.000000 0.000000 - 9 Bq 0.642559 2.158323 -5.936490 0.000000 0.000000 0.000000 - 10 Bq -1.722375 0.710623 -6.021195 0.000000 0.000000 0.000000 - 11 Bq 0.245525 -1.268662 5.253485 0.000000 0.000000 0.000000 - 12 Bq 1.548711 -2.386777 5.821005 0.000000 0.000000 0.000000 - 13 Bq 0.262987 -0.047851 6.587603 0.000000 0.000000 0.000000 - 14 Bq -5.197992 0.766884 0.664474 0.000000 0.000000 0.000000 - 15 Bq -5.717676 1.446240 2.257885 0.000000 0.000000 0.000000 - 16 Bq -6.040884 1.911091 -0.453953 0.000000 0.000000 0.000000 - 17 Bq 0.423143 5.074838 0.575964 0.000000 0.000000 0.000000 - 18 Bq 0.477589 5.727300 2.261753 0.000000 0.000000 0.000000 - 19 Bq -0.186879 6.545869 -0.281064 0.000000 0.000000 0.000000 - 20 Bq -3.752168 -4.328529 -6.856495 -0.004160 -0.004879 -0.007859 - 21 Bq -4.449255 -6.009182 -7.366932 0.001541 0.002106 0.002631 - 22 Bq -5.162477 -3.207210 -6.286637 0.003069 0.001949 0.003874 - 23 Bq 8.079715 -4.256478 -1.477115 0.008451 -0.004523 -0.001781 - 24 Bq 7.466614 -6.010498 -1.821481 -0.003316 0.002699 0.000909 - 25 Bq 9.914763 -4.306202 -1.028569 -0.003235 0.001427 0.000409 - 26 Bq -5.989923 5.079746 4.649873 -0.007026 0.005879 0.005189 - 27 Bq -6.228721 6.953262 4.586761 0.002447 -0.002706 -0.001713 - 28 Bq -7.398449 4.297064 5.637056 0.003050 -0.001743 -0.002231 - 29 Bq 3.766262 4.119116 4.936694 0.008335 0.008955 0.010414 - 30 Bq 3.881809 5.953746 4.498689 -0.002939 -0.004452 -0.003232 - 31 Bq 5.086751 3.692277 6.219340 -0.003326 -0.002367 -0.003916 + 1 K -0.547303 -1.247725 0.727498 -0.003710 -0.000631 0.000643 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 + Bq nuclear interaction energy = -0.4205326947262730 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -19922,56 +17758,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00273514 0.03579113 0.11956387 - 2 Bq 0.0000 -0.24234483 -2.69262182 -0.49923442 - 3 Bq 0.0000 -0.72361821 -3.31424684 0.04648278 - 4 Bq 0.0000 -0.52151000 -3.04624672 -1.34354844 - 5 Bq 0.0000 2.67216578 -0.06523204 -0.04166211 - 6 Bq 0.0000 3.37796294 -0.26059851 0.57439902 - 7 Bq 0.0000 3.17106979 -0.25317381 -0.83640841 - 8 Bq 0.0000 -0.14390942 0.49618162 -2.62589859 - 9 Bq 0.0000 0.31786279 1.14114279 -3.16128680 - 10 Bq 0.0000 -0.89934218 0.39597283 -3.20480147 - 11 Bq 0.0000 0.12846540 -0.67209064 2.78007371 - 12 Bq 0.0000 0.82283618 -1.24563260 3.10372142 - 13 Bq 0.0000 0.16058761 -0.04084365 3.49864542 - 14 Bq 0.0000 -2.75107365 0.40360429 0.35098684 - 15 Bq 0.0000 -3.04125429 0.78621603 1.17878661 - 16 Bq 0.0000 -3.20758924 1.02541427 -0.21540072 - 17 Bq 0.0000 0.22334580 2.68438312 0.30251391 - 18 Bq 0.0000 0.24037520 3.06153087 1.18189926 - 19 Bq 0.0000 -0.09967626 3.48143936 -0.11725637 - 20 Bq -0.8476 -1.98601021 -2.29139904 -3.62800555 - 21 Bq 0.4238 -2.35716080 -3.17940860 -3.89945949 - 22 Bq 0.4238 -2.73089183 -1.69629864 -3.32633050 - 23 Bq -0.8476 4.27554596 -2.25378537 -0.78179698 - 24 Bq 0.4238 3.95118170 -3.18188324 -0.96461613 - 25 Bq 0.4238 5.24669886 -2.28013223 -0.54479796 - 26 Bq -0.8476 -3.16960209 2.68833756 2.45975045 - 27 Bq 0.4238 -3.29879288 3.67931162 2.42396198 - 28 Bq 0.4238 -3.90949161 2.27409926 2.98981722 - 29 Bq -0.8476 1.99252796 2.17863334 2.61184308 - 30 Bq 0.4238 2.05426586 3.14942459 2.37999553 - 31 Bq 0.4238 2.69115690 1.95238100 3.29061254 + 1 K 19.0000 -0.30790199 -0.65634599 0.38563778 Atomic Mass ----------- @@ -19979,77 +17785,55 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7998989358 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0982048036 1.2850732226 4.2929160381 + -11.0551575284 -23.5659675012 13.8462450343 - Forming initial guess at 37.0s + Forming initial guess at 36.9s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4181685013937536 - Starting SCF solution at 37.0s + Starting SCF solution at 36.9s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4181685013937536 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4181685013937536 Final RHF results ------------------ - Total SCF energy = -593.051450241370 - One-electron energy = -811.728209585682 - Two-electron energy = 219.476658280118 - Nuclear repulsion energy = -0.799898935805 + Total SCF energy = -593.031352462034 + One-electron energy = -812.089990422582 + Two-electron energy = 219.476806461941 + Nuclear repulsion energy = -0.418168501394 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4181685013937536 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00273514 0.03579113 0.11956387 - 2 Bq 0.0000 -0.24234483 -2.69262182 -0.49923442 - 3 Bq 0.0000 -0.72361821 -3.31424684 0.04648278 - 4 Bq 0.0000 -0.52151000 -3.04624672 -1.34354844 - 5 Bq 0.0000 2.67216578 -0.06523204 -0.04166211 - 6 Bq 0.0000 3.37796294 -0.26059851 0.57439902 - 7 Bq 0.0000 3.17106979 -0.25317381 -0.83640841 - 8 Bq 0.0000 -0.14390942 0.49618162 -2.62589859 - 9 Bq 0.0000 0.31786279 1.14114279 -3.16128680 - 10 Bq 0.0000 -0.89934218 0.39597283 -3.20480147 - 11 Bq 0.0000 0.12846540 -0.67209064 2.78007371 - 12 Bq 0.0000 0.82283618 -1.24563260 3.10372142 - 13 Bq 0.0000 0.16058761 -0.04084365 3.49864542 - 14 Bq 0.0000 -2.75107365 0.40360429 0.35098684 - 15 Bq 0.0000 -3.04125429 0.78621603 1.17878661 - 16 Bq 0.0000 -3.20758924 1.02541427 -0.21540072 - 17 Bq 0.0000 0.22334580 2.68438312 0.30251391 - 18 Bq 0.0000 0.24037520 3.06153087 1.18189926 - 19 Bq 0.0000 -0.09967626 3.48143936 -0.11725637 - 20 Bq -0.8476 -1.98601021 -2.29139904 -3.62800555 - 21 Bq 0.4238 -2.35716080 -3.17940860 -3.89945949 - 22 Bq 0.4238 -2.73089183 -1.69629864 -3.32633050 - 23 Bq -0.8476 4.27554596 -2.25378537 -0.78179698 - 24 Bq 0.4238 3.95118170 -3.18188324 -0.96461613 - 25 Bq 0.4238 5.24669886 -2.28013223 -0.54479796 - 26 Bq -0.8476 -3.16960209 2.68833756 2.45975045 - 27 Bq 0.4238 -3.29879288 3.67931162 2.42396198 - 28 Bq 0.4238 -3.90949161 2.27409926 2.98981722 - 29 Bq -0.8476 1.99252796 2.17863334 2.61184308 - 30 Bq 0.4238 2.05426586 3.14942459 2.37999553 - 31 Bq 0.4238 2.69115690 1.95238100 3.29061254 + 1 K 19.0000 -0.30790199 -0.65634599 0.38563778 Atomic Mass ----------- @@ -20057,13 +17841,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.7998989358 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0982048036 1.2850732226 4.2929160381 + -11.0551575284 -23.5659675012 13.8462450343 @@ -20071,44 +17855,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.005169 0.067635 0.225943 -0.002890 -0.002346 -0.002699 - 2 Bq -0.457965 -5.088317 -0.943416 0.000000 0.000000 0.000000 - 3 Bq -1.367440 -6.263018 0.087840 0.000000 0.000000 0.000000 - 4 Bq -0.985511 -5.756572 -2.538938 0.000000 0.000000 0.000000 - 5 Bq 5.049661 -0.123271 -0.078730 0.000000 0.000000 0.000000 - 6 Bq 6.383424 -0.492460 1.085457 0.000000 0.000000 0.000000 - 7 Bq 5.992453 -0.478429 -1.580583 0.000000 0.000000 0.000000 - 8 Bq -0.271949 0.937647 -4.962229 0.000000 0.000000 0.000000 - 9 Bq 0.600674 2.156447 -5.973966 0.000000 0.000000 0.000000 - 10 Bq -1.699510 0.748280 -6.056197 0.000000 0.000000 0.000000 - 11 Bq 0.242764 -1.270067 5.253578 0.000000 0.000000 0.000000 - 12 Bq 1.554935 -2.353904 5.865183 0.000000 0.000000 0.000000 - 13 Bq 0.303467 -0.077183 6.611481 0.000000 0.000000 0.000000 - 14 Bq -5.198775 0.762702 0.663269 0.000000 0.000000 0.000000 - 15 Bq -5.747137 1.485733 2.227584 0.000000 0.000000 0.000000 - 16 Bq -6.061465 1.937752 -0.407048 0.000000 0.000000 0.000000 - 17 Bq 0.422062 5.072749 0.571668 0.000000 0.000000 0.000000 - 18 Bq 0.454243 5.785454 2.233466 0.000000 0.000000 0.000000 - 19 Bq -0.188361 6.578966 -0.221582 0.000000 0.000000 0.000000 - 20 Bq -3.753015 -4.330116 -6.855936 -0.004159 -0.004878 -0.007854 - 21 Bq -4.454388 -6.008211 -7.368910 0.001541 0.002103 0.002629 - 22 Bq -5.160637 -3.205540 -6.285853 0.003069 0.001948 0.003875 - 23 Bq 8.079610 -4.259037 -1.477382 0.008447 -0.004525 -0.001783 - 24 Bq 7.466651 -6.012887 -1.822860 -0.003314 0.002699 0.000910 - 25 Bq 9.914823 -4.308825 -1.029519 -0.003233 0.001428 0.000410 - 26 Bq -5.989679 5.080221 4.648254 -0.007030 0.005882 0.005188 - 27 Bq -6.233815 6.952891 4.580624 0.002450 -0.002706 -0.001710 - 28 Bq -7.387868 4.297424 5.649935 0.003047 -0.001744 -0.002237 - 29 Bq 3.765332 4.117020 4.935668 0.008346 0.008964 0.010425 - 30 Bq 3.882000 5.951550 4.497539 -0.002943 -0.004456 -0.003234 - 31 Bq 5.085549 3.689465 6.218356 -0.003330 -0.002369 -0.003920 + 1 K -0.581850 -1.240314 0.728750 -0.003714 -0.000601 0.000632 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 + Bq nuclear interaction energy = -0.4181685013937536 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -20119,56 +17870,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00249228 0.03603289 0.12049233 - 2 Bq 0.0000 -0.24106755 -2.69272431 -0.49910788 - 3 Bq 0.0000 -0.73243365 -3.32563039 0.02418768 - 4 Bq 0.0000 -0.53550920 -3.06450448 -1.33033172 - 5 Bq 0.0000 2.67197416 -0.06276965 -0.04092687 - 6 Bq 0.0000 3.39412060 -0.26621765 0.55317955 - 7 Bq 0.0000 3.19217761 -0.25884067 -0.81989673 - 8 Bq 0.0000 -0.14383946 0.49622009 -2.62486534 - 9 Bq 0.0000 0.29744017 1.13979198 -3.17888385 - 10 Bq 0.0000 -0.88783170 0.41411548 -3.22117388 - 11 Bq 0.0000 0.12718191 -0.67284097 2.78044896 - 12 Bq 0.0000 0.82536783 -1.22947646 3.12474875 - 13 Bq 0.0000 0.18000554 -0.05534880 3.50966947 - 14 Bq 0.0000 -2.75174868 0.40165059 0.35041356 - 15 Bq 0.0000 -3.05514721 0.80481349 1.16359128 - 16 Bq 0.0000 -3.21710850 1.03768948 -0.19249009 - 17 Bq 0.0000 0.22263288 2.68371181 0.30034126 - 18 Bq 0.0000 0.22915854 3.08894707 1.16728462 - 19 Bq 0.0000 -0.10007594 3.49649623 -0.08836108 - 20 Bq -0.8476 -1.98647452 -2.29227120 -3.62770158 - 21 Bq 0.4238 -2.35996816 -3.17887397 -3.90053673 - 22 Bq 0.4238 -2.72987805 -1.69539000 -3.32589870 - 23 Bq -0.8476 4.27548535 -2.25517926 -0.78194341 - 24 Bq 0.4238 3.95119086 -3.18318532 -0.96535144 - 25 Bq 0.4238 5.24672429 -2.28156558 -0.54530164 - 26 Bq -0.8476 -3.16946577 2.68859650 2.45887613 - 27 Bq 0.4238 -3.30162678 3.67908488 2.42057562 - 28 Bq 0.4238 -3.90370229 2.27433603 2.99672894 - 29 Bq -0.8476 1.99201762 2.17748702 2.61128113 - 30 Bq 0.4238 2.05436679 3.14822373 2.37936879 - 31 Bq 0.4238 2.69049664 1.95084260 3.29007408 + 1 K 19.0000 -0.32629412 -0.65109722 0.38656460 Atomic Mass ----------- @@ -20176,77 +17897,169 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.8001885193 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0894846860 1.2937535020 4.3262524010 + -11.7155232189 -23.3775115316 13.8795220970 + + + + Forming initial guess at 37.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4158046287275408 + + Starting SCF solution at 37.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4158046287275408 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4158046287275408 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4158046287275408 + + + Final RHF results + ------------------ + + Total SCF energy = -593.031228023089 + One-electron energy = -812.092231237170 + Two-electron energy = 219.476807842808 + Nuclear repulsion energy = -0.415804628728 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4158046287275408 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.32629412 -0.65109722 0.38656460 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -11.7155232189 -23.3775115316 13.8795220970 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.616606 -1.230395 0.730501 -0.003719 -0.000571 0.000618 + + Bq nuclear interaction energy = -0.4158046287275408 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.34480045 -0.64453497 0.38774753 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -12.3799891064 -23.1418951704 13.9219952708 Forming initial guess at 37.3s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4134364393962815 Starting SCF solution at 37.3s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4134364393962815 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4134364393962815 Final RHF results ------------------ - Total SCF energy = -593.051465523542 - One-electron energy = -811.727935284409 - Two-electron energy = 219.476658280118 - Nuclear repulsion energy = -0.800188519251 + Total SCF energy = -593.031103361049 + One-electron energy = -812.094474764448 + Two-electron energy = 219.476807842795 + Nuclear repulsion energy = -0.413436439396 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4134364393962815 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00249228 0.03603289 0.12049233 - 2 Bq 0.0000 -0.24106755 -2.69272431 -0.49910788 - 3 Bq 0.0000 -0.73243365 -3.32563039 0.02418768 - 4 Bq 0.0000 -0.53550920 -3.06450448 -1.33033172 - 5 Bq 0.0000 2.67197416 -0.06276965 -0.04092687 - 6 Bq 0.0000 3.39412060 -0.26621765 0.55317955 - 7 Bq 0.0000 3.19217761 -0.25884067 -0.81989673 - 8 Bq 0.0000 -0.14383946 0.49622009 -2.62486534 - 9 Bq 0.0000 0.29744017 1.13979198 -3.17888385 - 10 Bq 0.0000 -0.88783170 0.41411548 -3.22117388 - 11 Bq 0.0000 0.12718191 -0.67284097 2.78044896 - 12 Bq 0.0000 0.82536783 -1.22947646 3.12474875 - 13 Bq 0.0000 0.18000554 -0.05534880 3.50966947 - 14 Bq 0.0000 -2.75174868 0.40165059 0.35041356 - 15 Bq 0.0000 -3.05514721 0.80481349 1.16359128 - 16 Bq 0.0000 -3.21710850 1.03768948 -0.19249009 - 17 Bq 0.0000 0.22263288 2.68371181 0.30034126 - 18 Bq 0.0000 0.22915854 3.08894707 1.16728462 - 19 Bq 0.0000 -0.10007594 3.49649623 -0.08836108 - 20 Bq -0.8476 -1.98647452 -2.29227120 -3.62770158 - 21 Bq 0.4238 -2.35996816 -3.17887397 -3.90053673 - 22 Bq 0.4238 -2.72987805 -1.69539000 -3.32589870 - 23 Bq -0.8476 4.27548535 -2.25517926 -0.78194341 - 24 Bq 0.4238 3.95119086 -3.18318532 -0.96535144 - 25 Bq 0.4238 5.24672429 -2.28156558 -0.54530164 - 26 Bq -0.8476 -3.16946577 2.68859650 2.45887613 - 27 Bq 0.4238 -3.30162678 3.67908488 2.42057562 - 28 Bq 0.4238 -3.90370229 2.27433603 2.99672894 - 29 Bq -0.8476 1.99201762 2.17748702 2.61128113 - 30 Bq 0.4238 2.05436679 3.14822373 2.37936879 - 31 Bq 0.4238 2.69049664 1.95084260 3.29007408 + 1 K 19.0000 -0.34480045 -0.64453497 0.38774753 Atomic Mass ----------- @@ -20254,13 +18067,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.8001885193 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0894846860 1.2937535020 4.3262524010 + -12.3799891064 -23.1418951704 13.9219952708 @@ -20268,44 +18081,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.004710 0.068092 0.227697 -0.002890 -0.002350 -0.002704 - 2 Bq -0.455552 -5.088511 -0.943177 0.000000 0.000000 0.000000 - 3 Bq -1.384099 -6.284530 0.045708 0.000000 0.000000 0.000000 - 4 Bq -1.011966 -5.791074 -2.513962 0.000000 0.000000 0.000000 - 5 Bq 5.049299 -0.118617 -0.077341 0.000000 0.000000 0.000000 - 6 Bq 6.413958 -0.503078 1.045358 0.000000 0.000000 0.000000 - 7 Bq 6.032341 -0.489138 -1.549380 0.000000 0.000000 0.000000 - 8 Bq -0.271817 0.937720 -4.960276 0.000000 0.000000 0.000000 - 9 Bq 0.562080 2.153895 -6.007219 0.000000 0.000000 0.000000 - 10 Bq -1.677759 0.782565 -6.087136 0.000000 0.000000 0.000000 - 11 Bq 0.240339 -1.271485 5.254287 0.000000 0.000000 0.000000 - 12 Bq 1.559719 -2.323374 5.904919 0.000000 0.000000 0.000000 - 13 Bq 0.340161 -0.104594 6.632314 0.000000 0.000000 0.000000 - 14 Bq -5.200051 0.759010 0.662186 0.000000 0.000000 0.000000 - 15 Bq -5.773391 1.520877 2.198869 0.000000 0.000000 0.000000 - 16 Bq -6.079454 1.960949 -0.363754 0.000000 0.000000 0.000000 - 17 Bq 0.420715 5.071480 0.567563 0.000000 0.000000 0.000000 - 18 Bq 0.433047 5.837264 2.205848 0.000000 0.000000 0.000000 - 19 Bq -0.189116 6.607420 -0.166978 0.000000 0.000000 0.000000 - 20 Bq -3.753893 -4.331764 -6.855362 -0.004157 -0.004876 -0.007849 - 21 Bq -4.459693 -6.007201 -7.370946 0.001540 0.002100 0.002626 - 22 Bq -5.158721 -3.203823 -6.285037 0.003068 0.001948 0.003876 - 23 Bq 8.079496 -4.261671 -1.477659 0.008442 -0.004526 -0.001784 - 24 Bq 7.466668 -6.015348 -1.824250 -0.003311 0.002698 0.000911 - 25 Bq 9.914871 -4.311534 -1.030471 -0.003232 0.001428 0.000411 - 26 Bq -5.989422 5.080711 4.646602 -0.007034 0.005885 0.005187 - 27 Bq -6.239170 6.952462 4.574225 0.002452 -0.002706 -0.001708 - 28 Bq -7.376928 4.297872 5.662997 0.003045 -0.001745 -0.002242 - 29 Bq 3.764367 4.114854 4.934606 0.008357 0.008973 0.010436 - 30 Bq 3.882190 5.949280 4.496355 -0.002947 -0.004460 -0.003236 - 31 Bq 5.084301 3.686558 6.217338 -0.003334 -0.002370 -0.003924 + 1 K -0.651578 -1.217994 0.732737 -0.003726 -0.000538 0.000602 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 + Bq nuclear interaction energy = -0.4134364393962815 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -20316,56 +18096,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00224053 0.03628216 0.12145299 - 2 Bq 0.0000 -0.24003085 -2.69319150 -0.49908814 - 3 Bq 0.0000 -0.73972798 -3.33508814 0.00501551 - 4 Bq 0.0000 -0.54729192 -3.07991439 -1.31877417 - 5 Bq 0.0000 2.67224464 -0.06037669 -0.04023565 - 6 Bq 0.0000 3.40757090 -0.27085618 0.53495361 - 7 Bq 0.0000 3.20983854 -0.26350227 -0.80546893 - 8 Bq 0.0000 -0.14387828 0.49646631 -2.62422166 - 9 Bq 0.0000 0.27989768 1.13838877 -3.19360596 - 10 Bq 0.0000 -0.87773025 0.42958026 -3.23482522 - 11 Bq 0.0000 0.12612539 -0.67359462 2.78122335 - 12 Bq 0.0000 0.82725864 -1.21553037 3.14256365 - 13 Bq 0.0000 0.19651232 -0.06793419 3.51883454 - 14 Bq 0.0000 -2.75273802 0.40002692 0.34992273 - 15 Bq 0.0000 -3.06679681 0.82034821 1.15026396 - 16 Bq 0.0000 -3.22499119 1.04777437 -0.17280988 - 17 Bq 0.0000 0.22175554 2.68356550 0.29830321 - 18 Bq 0.0000 0.21961355 3.11186745 1.15410801 - 19 Bq 0.0000 -0.10027662 3.50885559 -0.06369270 - 20 Bq -0.8476 -1.98695546 -2.29317725 -3.62738905 - 21 Bq 0.4238 -2.36286938 -3.17831739 -3.90164559 - 22 Bq 0.4238 -2.72882258 -1.69445674 -3.32544883 - 23 Bq -0.8476 4.27541910 -2.25661371 -0.78209490 - 24 Bq 0.4238 3.95118851 -3.18452555 -0.96609167 - 25 Bq 0.4238 5.24674263 -2.28304562 -0.54580564 - 26 Bq -0.8476 -3.16932129 2.68886333 2.45798402 - 27 Bq 0.4238 -3.30460597 3.67882436 2.41704627 - 28 Bq 0.4238 -3.89771900 2.27462269 3.00373317 - 29 Bq -0.8476 1.99148816 2.17630240 2.61069934 - 30 Bq 0.4238 2.05446764 3.14698315 2.37872307 - 31 Bq 0.4238 2.68981097 1.94925221 3.28951740 + 1 K 19.0000 -0.36342164 -0.63668731 0.38917166 Atomic Mass ----------- @@ -20373,77 +18123,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.8004772238 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0804457256 1.3027034857 4.3607446750 + -13.0485788890 -22.8601265179 13.9731283619 - Forming initial guess at 37.6s + Forming initial guess at 37.5s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4110594358216092 - Starting SCF solution at 37.6s + Starting SCF solution at 37.5s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4110594358216092 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4110594358216092 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4110594358216092 Final RHF results ------------------ - Total SCF energy = -593.051480761722 - One-electron energy = -811.727661818044 - Two-electron energy = 219.476658280118 - Nuclear repulsion energy = -0.800477223796 + Total SCF energy = -593.030978242344 + One-electron energy = -812.096727634890 + Two-electron energy = 219.476808828368 + Nuclear repulsion energy = -0.411059435822 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4110594358216092 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00224053 0.03628216 0.12145299 - 2 Bq 0.0000 -0.24003085 -2.69319150 -0.49908814 - 3 Bq 0.0000 -0.73972798 -3.33508814 0.00501551 - 4 Bq 0.0000 -0.54729192 -3.07991439 -1.31877417 - 5 Bq 0.0000 2.67224464 -0.06037669 -0.04023565 - 6 Bq 0.0000 3.40757090 -0.27085618 0.53495361 - 7 Bq 0.0000 3.20983854 -0.26350227 -0.80546893 - 8 Bq 0.0000 -0.14387828 0.49646631 -2.62422166 - 9 Bq 0.0000 0.27989768 1.13838877 -3.19360596 - 10 Bq 0.0000 -0.87773025 0.42958026 -3.23482522 - 11 Bq 0.0000 0.12612539 -0.67359462 2.78122335 - 12 Bq 0.0000 0.82725864 -1.21553037 3.14256365 - 13 Bq 0.0000 0.19651232 -0.06793419 3.51883454 - 14 Bq 0.0000 -2.75273802 0.40002692 0.34992273 - 15 Bq 0.0000 -3.06679681 0.82034821 1.15026396 - 16 Bq 0.0000 -3.22499119 1.04777437 -0.17280988 - 17 Bq 0.0000 0.22175554 2.68356550 0.29830321 - 18 Bq 0.0000 0.21961355 3.11186745 1.15410801 - 19 Bq 0.0000 -0.10027662 3.50885559 -0.06369270 - 20 Bq -0.8476 -1.98695546 -2.29317725 -3.62738905 - 21 Bq 0.4238 -2.36286938 -3.17831739 -3.90164559 - 22 Bq 0.4238 -2.72882258 -1.69445674 -3.32544883 - 23 Bq -0.8476 4.27541910 -2.25661371 -0.78209490 - 24 Bq 0.4238 3.95118851 -3.18452555 -0.96609167 - 25 Bq 0.4238 5.24674263 -2.28304562 -0.54580564 - 26 Bq -0.8476 -3.16932129 2.68886333 2.45798402 - 27 Bq 0.4238 -3.30460597 3.67882436 2.41704627 - 28 Bq 0.4238 -3.89771900 2.27462269 3.00373317 - 29 Bq -0.8476 1.99148816 2.17630240 2.61069934 - 30 Bq 0.4238 2.05446764 3.14698315 2.37872307 - 31 Bq 0.4238 2.68981097 1.94925221 3.28951740 + 1 K 19.0000 -0.36342164 -0.63668731 0.38917166 Atomic Mass ----------- @@ -20451,13 +18181,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.8004772238 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0804457256 1.3027034857 4.3607446750 + -13.0485788890 -22.8601265179 13.9731283619 @@ -20465,44 +18195,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.004234 0.068563 0.229513 -0.002891 -0.002353 -0.002710 - 2 Bq -0.453593 -5.089394 -0.943140 0.000000 0.000000 0.000000 - 3 Bq -1.397883 -6.302403 0.009478 0.000000 0.000000 0.000000 - 4 Bq -1.034232 -5.820194 -2.492122 0.000000 0.000000 0.000000 - 5 Bq 5.049810 -0.114095 -0.076034 0.000000 0.000000 0.000000 - 6 Bq 6.439375 -0.511844 1.010916 0.000000 0.000000 0.000000 - 7 Bq 6.065715 -0.497947 -1.522116 0.000000 0.000000 0.000000 - 8 Bq -0.271891 0.938185 -4.959060 0.000000 0.000000 0.000000 - 9 Bq 0.528930 2.151243 -6.035040 0.000000 0.000000 0.000000 - 10 Bq -1.658670 0.811789 -6.112933 0.000000 0.000000 0.000000 - 11 Bq 0.238342 -1.272909 5.255750 0.000000 0.000000 0.000000 - 12 Bq 1.563292 -2.297019 5.938584 0.000000 0.000000 0.000000 - 13 Bq 0.371354 -0.128377 6.649633 0.000000 0.000000 0.000000 - 14 Bq -5.201921 0.755941 0.661258 0.000000 0.000000 0.000000 - 15 Bq -5.795406 1.550233 2.173684 0.000000 0.000000 0.000000 - 16 Bq -6.094350 1.980006 -0.326563 0.000000 0.000000 0.000000 - 17 Bq 0.419057 5.071203 0.563711 0.000000 0.000000 0.000000 - 18 Bq 0.415009 5.880577 2.180948 0.000000 0.000000 0.000000 - 19 Bq -0.189495 6.630776 -0.120362 0.000000 0.000000 0.000000 - 20 Bq -3.754801 -4.333477 -6.854771 -0.004155 -0.004875 -0.007844 - 21 Bq -4.465176 -6.006149 -7.373041 0.001540 0.002097 0.002624 - 22 Bq -5.156727 -3.202059 -6.284187 0.003068 0.001947 0.003878 - 23 Bq 8.079371 -4.264382 -1.477945 0.008438 -0.004527 -0.001786 - 24 Bq 7.466664 -6.017881 -1.825649 -0.003309 0.002698 0.000912 - 25 Bq 9.914906 -4.314331 -1.031423 -0.003231 0.001429 0.000412 - 26 Bq -5.989149 5.081215 4.644916 -0.007038 0.005888 0.005185 - 27 Bq -6.244800 6.951970 4.567555 0.002455 -0.002706 -0.001704 - 28 Bq -7.365621 4.298414 5.676233 0.003042 -0.001746 -0.002248 - 29 Bq 3.763367 4.112615 4.933506 0.008368 0.008982 0.010447 - 30 Bq 3.882381 5.946936 4.495135 -0.002950 -0.004464 -0.003238 - 31 Bq 5.083006 3.683553 6.216287 -0.003338 -0.002371 -0.003928 + 1 K -0.686767 -1.203165 0.735428 -0.003734 -0.000504 0.000584 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 + Bq nuclear interaction energy = -0.4110594358216092 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -20513,56 +18210,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00197942 0.03653930 0.12244796 - 2 Bq 0.0000 -0.23927300 -2.69407493 -0.49919078 - 3 Bq 0.0000 -0.74534314 -3.34243406 -0.00993380 - 4 Bq 0.0000 -0.55641430 -3.09191141 -1.30974401 - 5 Bq 0.0000 2.67304132 -0.05807040 -0.03959708 - 6 Bq 0.0000 3.41800614 -0.27435771 0.52084567 - 7 Bq 0.0000 3.22342807 -0.26698875 -0.79410126 - 8 Bq 0.0000 -0.14404127 0.49694904 -2.62402527 - 9 Bq 0.0000 0.26623725 1.13726662 -3.20498467 - 10 Bq 0.0000 -0.86981189 0.44161273 -3.24534958 - 11 Bq 0.0000 0.12533235 -0.67434969 2.78245263 - 12 Bq 0.0000 0.82868677 -1.20466995 3.15648732 - 13 Bq 0.0000 0.20935332 -0.07777755 3.52601915 - 14 Bq 0.0000 -2.75408221 0.39878386 0.34952746 - 15 Bq 0.0000 -3.07578897 0.83223347 1.13976472 - 16 Bq 0.0000 -3.23108056 1.05545182 -0.15753148 - 17 Bq 0.0000 0.22069666 2.68400776 0.29642208 - 18 Bq 0.0000 0.21218318 3.12941462 1.14341042 - 19 Bq 0.0000 -0.10049392 3.51847221 -0.04468606 - 20 Bq -0.8476 -1.98745416 -2.29411956 -3.62706744 - 21 Bq 0.4238 -2.36586981 -3.17773741 -3.90278849 - 22 Bq 0.4238 -2.72772294 -1.69349817 -3.32497964 - 23 Bq -0.8476 4.27534654 -2.25809089 -0.78225165 - 24 Bq 0.4238 3.95117352 -3.18590599 -0.96683675 - 25 Bq 0.4238 5.24675309 -2.28457502 -0.54630980 - 26 Bq -0.8476 -3.16916788 2.68913854 2.45707311 - 27 Bq 0.4238 -3.30773986 3.67852635 2.41336671 - 28 Bq 0.4238 -3.89153251 2.27496379 3.01083234 - 29 Bq -0.8476 1.99093873 2.17507708 2.61009547 - 30 Bq 0.4238 2.05456678 3.14570267 2.37806540 - 31 Bq 0.4238 2.68909277 1.94760368 3.28894545 + 1 K 19.0000 -0.38215435 -0.62759584 0.39081608 Atomic Mass ----------- @@ -20570,77 +18237,55 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.8007663408 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0710705667 1.3119360509 4.3964687972 + -13.7211729952 -22.5336992857 14.0321706778 - Forming initial guess at 37.9s + Forming initial guess at 37.7s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4086694331311597 - Starting SCF solution at 37.9s + Starting SCF solution at 37.7s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4086694331311597 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4086694331311597 Final RHF results ------------------ - Total SCF energy = -593.051496025593 - One-electron energy = -811.727381666034 - Two-electron energy = 219.476651981210 - Nuclear repulsion energy = -0.800766340769 + Total SCF energy = -593.030852442873 + One-electron energy = -812.098991838099 + Two-electron energy = 219.476808828358 + Nuclear repulsion energy = -0.408669433131 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4086694331311597 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00197942 0.03653930 0.12244796 - 2 Bq 0.0000 -0.23927300 -2.69407493 -0.49919078 - 3 Bq 0.0000 -0.74534314 -3.34243406 -0.00993380 - 4 Bq 0.0000 -0.55641430 -3.09191141 -1.30974401 - 5 Bq 0.0000 2.67304132 -0.05807040 -0.03959708 - 6 Bq 0.0000 3.41800614 -0.27435771 0.52084567 - 7 Bq 0.0000 3.22342807 -0.26698875 -0.79410126 - 8 Bq 0.0000 -0.14404127 0.49694904 -2.62402527 - 9 Bq 0.0000 0.26623725 1.13726662 -3.20498467 - 10 Bq 0.0000 -0.86981189 0.44161273 -3.24534958 - 11 Bq 0.0000 0.12533235 -0.67434969 2.78245263 - 12 Bq 0.0000 0.82868677 -1.20466995 3.15648732 - 13 Bq 0.0000 0.20935332 -0.07777755 3.52601915 - 14 Bq 0.0000 -2.75408221 0.39878386 0.34952746 - 15 Bq 0.0000 -3.07578897 0.83223347 1.13976472 - 16 Bq 0.0000 -3.23108056 1.05545182 -0.15753148 - 17 Bq 0.0000 0.22069666 2.68400776 0.29642208 - 18 Bq 0.0000 0.21218318 3.12941462 1.14341042 - 19 Bq 0.0000 -0.10049392 3.51847221 -0.04468606 - 20 Bq -0.8476 -1.98745416 -2.29411956 -3.62706744 - 21 Bq 0.4238 -2.36586981 -3.17773741 -3.90278849 - 22 Bq 0.4238 -2.72772294 -1.69349817 -3.32497964 - 23 Bq -0.8476 4.27534654 -2.25809089 -0.78225165 - 24 Bq 0.4238 3.95117352 -3.18590599 -0.96683675 - 25 Bq 0.4238 5.24675309 -2.28457502 -0.54630980 - 26 Bq -0.8476 -3.16916788 2.68913854 2.45707311 - 27 Bq 0.4238 -3.30773986 3.67852635 2.41336671 - 28 Bq 0.4238 -3.89153251 2.27496379 3.01083234 - 29 Bq -0.8476 1.99093873 2.17507708 2.61009547 - 30 Bq 0.4238 2.05456678 3.14570267 2.37806540 - 31 Bq 0.4238 2.68909277 1.94760368 3.28894545 + 1 K 19.0000 -0.38215435 -0.62759584 0.39081608 Atomic Mass ----------- @@ -20648,13 +18293,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.8007663408 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0710705667 1.3119360509 4.3964687972 + -13.7211729952 -22.5336992857 14.0321706778 @@ -20662,44 +18307,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.003741 0.069049 0.231393 -0.002891 -0.002357 -0.002716 - 2 Bq -0.452160 -5.091063 -0.943334 0.000000 0.000000 0.000000 - 3 Bq -1.408494 -6.316285 -0.018772 0.000000 0.000000 0.000000 - 4 Bq -1.051471 -5.842865 -2.475057 0.000000 0.000000 0.000000 - 5 Bq 5.051316 -0.109737 -0.074828 0.000000 0.000000 0.000000 - 6 Bq 6.459095 -0.518461 0.984256 0.000000 0.000000 0.000000 - 7 Bq 6.091396 -0.504536 -1.500634 0.000000 0.000000 0.000000 - 8 Bq -0.272199 0.939098 -4.958689 0.000000 0.000000 0.000000 - 9 Bq 0.503115 2.149122 -6.056543 0.000000 0.000000 0.000000 - 10 Bq -1.643706 0.834527 -6.132821 0.000000 0.000000 0.000000 - 11 Bq 0.236844 -1.274336 5.258073 0.000000 0.000000 0.000000 - 12 Bq 1.565991 -2.276496 5.964896 0.000000 0.000000 0.000000 - 13 Bq 0.395620 -0.146978 6.663210 0.000000 0.000000 0.000000 - 14 Bq -5.204461 0.753592 0.660511 0.000000 0.000000 0.000000 - 15 Bq -5.812398 1.572693 2.153843 0.000000 0.000000 0.000000 - 16 Bq -6.105857 1.994515 -0.297691 0.000000 0.000000 0.000000 - 17 Bq 0.417056 5.072039 0.560157 0.000000 0.000000 0.000000 - 18 Bq 0.400968 5.913736 2.160732 0.000000 0.000000 0.000000 - 19 Bq -0.189906 6.648948 -0.084444 0.000000 0.000000 0.000000 - 20 Bq -3.755744 -4.335257 -6.854164 -0.004153 -0.004873 -0.007838 - 21 Bq -4.470846 -6.005053 -7.375201 0.001540 0.002094 0.002622 - 22 Bq -5.154649 -3.200247 -6.283300 0.003068 0.001947 0.003879 - 23 Bq 8.079233 -4.267173 -1.478241 0.008434 -0.004529 -0.001787 - 24 Bq 7.466635 -6.020489 -1.827057 -0.003306 0.002697 0.000912 - 25 Bq 9.914926 -4.317221 -1.032376 -0.003230 0.001429 0.000412 - 26 Bq -5.988859 5.081735 4.643195 -0.007042 0.005891 0.005184 - 27 Bq -6.250722 6.951407 4.560602 0.002458 -0.002706 -0.001701 - 28 Bq -7.353930 4.299058 5.689648 0.003039 -0.001747 -0.002254 - 29 Bq 3.762329 4.110300 4.932365 0.008379 0.008992 0.010459 - 30 Bq 3.882568 5.944516 4.493892 -0.002954 -0.004468 -0.003240 - 31 Bq 5.081648 3.680437 6.215206 -0.003342 -0.002373 -0.003933 + 1 K -0.722167 -1.185984 0.738535 -0.003744 -0.000468 0.000565 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 + Bq nuclear interaction energy = -0.4086694331311597 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -20710,56 +18322,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00170811 0.03680501 0.12348044 - 2 Bq 0.0000 -0.23882072 -2.69541312 -0.49942725 - 3 Bq 0.0000 -0.74918830 -3.34756866 -0.01977335 - 4 Bq 0.0000 -0.56255088 -3.10008497 -1.30396967 - 5 Bq 0.0000 2.67441134 -0.05586005 -0.03901659 - 6 Bq 0.0000 3.42524583 -0.27661209 0.51176931 - 7 Bq 0.0000 3.23249995 -0.26917712 -0.78660068 - 8 Bq 0.0000 -0.14433977 0.49768968 -2.62431751 - 9 Bq 0.0000 0.25726494 1.13673054 -3.21269694 - 10 Bq 0.0000 -0.86472752 0.44962445 -3.25247376 - 11 Bq 0.0000 0.12482829 -0.67510580 2.78417902 - 12 Bq 0.0000 0.82983514 -1.19761224 3.16601947 - 13 Bq 0.0000 0.21794604 -0.08420242 3.53118056 - 14 Bq 0.0000 -2.75581201 0.39795583 0.34923656 - 15 Bq 0.0000 -3.08182897 0.84004291 1.13289526 - 16 Bq 0.0000 -3.23529424 1.06060036 -0.14760149 - 17 Bq 0.0000 0.21944322 2.68508231 0.29471071 - 18 Bq 0.0000 0.20720727 3.14095011 1.13606903 - 19 Bq 0.0000 -0.10093330 3.52540962 -0.03248634 - 20 Bq -0.8476 -1.98797229 -2.29510160 -3.62673587 - 21 Bq 0.4238 -2.36897787 -3.17713191 -3.90396915 - 22 Bq 0.4238 -2.72657551 -1.69251276 -3.32448939 - 23 Bq -0.8476 4.27526696 -2.25961460 -0.78241408 - 24 Bq 0.4238 3.95114475 -3.18733024 -0.96758741 - 25 Bq 0.4238 5.24675495 -2.28615810 -0.54681447 - 26 Bq -0.8476 -3.16900458 2.68942296 2.45614143 - 27 Bq 0.4238 -3.31104133 3.67818646 2.40952615 - 28 Bq 0.4238 -3.88512698 2.27536478 3.01803571 - 29 Bq -0.8476 1.99036738 2.17380722 2.60946752 - 30 Bq 0.4238 2.05466387 3.14437837 2.37739399 - 31 Bq 0.4238 2.68833948 1.94589198 3.28835638 + 1 K 19.0000 -0.40099049 -0.61731453 0.39265472 Atomic Mass ----------- @@ -20767,77 +18349,169 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.8010564489 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0613294447 1.3214761907 4.4335398599 + -14.3974808973 -22.1645509662 14.0981867266 + + + + Forming initial guess at 38.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4062626423397827 + + Starting SCF solution at 38.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4062626423397827 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4062626423397827 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4062626423397827 + + + Final RHF results + ------------------ + + Total SCF energy = -593.030725767218 + One-electron energy = -812.101272594448 + Two-electron energy = 219.476809469570 + Nuclear repulsion energy = -0.406262642340 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4062626423397827 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.40099049 -0.61731453 0.39265472 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -14.3974808973 -22.1645509662 14.0981867266 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.757762 -1.166555 0.742010 -0.003756 -0.000431 0.000543 + + Bq nuclear interaction energy = -0.4062626423397827 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.41991641 -0.60590821 0.39465741 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -15.0770122525 -21.7550093762 14.1700929556 Forming initial guess at 38.2s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4038359307481043 Starting SCF solution at 38.2s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4038359307481043 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4038359307481043 Final RHF results ------------------ - Total SCF energy = -593.051511343387 - One-electron energy = -811.727106875710 - Two-electron energy = 219.476651981210 - Nuclear repulsion energy = -0.801056448888 + Total SCF energy = -593.030598045526 + One-electron energy = -812.103571584338 + Two-electron energy = 219.476809469560 + Nuclear repulsion energy = -0.403835930748 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4038359307481043 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00170811 0.03680501 0.12348044 - 2 Bq 0.0000 -0.23882072 -2.69541312 -0.49942725 - 3 Bq 0.0000 -0.74918830 -3.34756866 -0.01977335 - 4 Bq 0.0000 -0.56255088 -3.10008497 -1.30396967 - 5 Bq 0.0000 2.67441134 -0.05586005 -0.03901659 - 6 Bq 0.0000 3.42524583 -0.27661209 0.51176931 - 7 Bq 0.0000 3.23249995 -0.26917712 -0.78660068 - 8 Bq 0.0000 -0.14433977 0.49768968 -2.62431751 - 9 Bq 0.0000 0.25726494 1.13673054 -3.21269694 - 10 Bq 0.0000 -0.86472752 0.44962445 -3.25247376 - 11 Bq 0.0000 0.12482829 -0.67510580 2.78417902 - 12 Bq 0.0000 0.82983514 -1.19761224 3.16601947 - 13 Bq 0.0000 0.21794604 -0.08420242 3.53118056 - 14 Bq 0.0000 -2.75581201 0.39795583 0.34923656 - 15 Bq 0.0000 -3.08182897 0.84004291 1.13289526 - 16 Bq 0.0000 -3.23529424 1.06060036 -0.14760149 - 17 Bq 0.0000 0.21944322 2.68508231 0.29471071 - 18 Bq 0.0000 0.20720727 3.14095011 1.13606903 - 19 Bq 0.0000 -0.10093330 3.52540962 -0.03248634 - 20 Bq -0.8476 -1.98797229 -2.29510160 -3.62673587 - 21 Bq 0.4238 -2.36897787 -3.17713191 -3.90396915 - 22 Bq 0.4238 -2.72657551 -1.69251276 -3.32448939 - 23 Bq -0.8476 4.27526696 -2.25961460 -0.78241408 - 24 Bq 0.4238 3.95114475 -3.18733024 -0.96758741 - 25 Bq 0.4238 5.24675495 -2.28615810 -0.54681447 - 26 Bq -0.8476 -3.16900458 2.68942296 2.45614143 - 27 Bq 0.4238 -3.31104133 3.67818646 2.40952615 - 28 Bq 0.4238 -3.88512698 2.27536478 3.01803571 - 29 Bq -0.8476 1.99036738 2.17380722 2.60946752 - 30 Bq 0.4238 2.05466387 3.14437837 2.37739399 - 31 Bq 0.4238 2.68833948 1.94589198 3.28835638 + 1 K 19.0000 -0.41991641 -0.60590821 0.39465741 Atomic Mass ----------- @@ -20845,13 +18519,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.8010564489 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0613294447 1.3214761907 4.4335398599 + -15.0770122525 -21.7550093762 14.1700929556 @@ -20859,44 +18533,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.003228 0.069551 0.233344 -0.002892 -0.002360 -0.002722 - 2 Bq -0.451306 -5.093592 -0.943781 0.000000 0.000000 0.000000 - 3 Bq -1.415761 -6.325988 -0.037366 0.000000 0.000000 0.000000 - 4 Bq -1.063067 -5.858311 -2.464145 0.000000 0.000000 0.000000 - 5 Bq 5.053905 -0.105560 -0.073731 0.000000 0.000000 0.000000 - 6 Bq 6.472776 -0.522721 0.967104 0.000000 0.000000 0.000000 - 7 Bq 6.108539 -0.508671 -1.486460 0.000000 0.000000 0.000000 - 8 Bq -0.272763 0.940497 -4.959241 0.000000 0.000000 0.000000 - 9 Bq 0.486160 2.148109 -6.071117 0.000000 0.000000 0.000000 - 10 Bq -1.634098 0.849667 -6.146284 0.000000 0.000000 0.000000 - 11 Bq 0.235891 -1.275765 5.261335 0.000000 0.000000 0.000000 - 12 Bq 1.568161 -2.263159 5.982909 0.000000 0.000000 0.000000 - 13 Bq 0.411858 -0.159119 6.672964 0.000000 0.000000 0.000000 - 14 Bq -5.207730 0.752027 0.659961 0.000000 0.000000 0.000000 - 15 Bq -5.823812 1.587451 2.140862 0.000000 0.000000 0.000000 - 16 Bq -6.113820 2.004244 -0.278926 0.000000 0.000000 0.000000 - 17 Bq 0.414688 5.074070 0.556922 0.000000 0.000000 0.000000 - 18 Bq 0.391565 5.935535 2.146859 0.000000 0.000000 0.000000 - 19 Bq -0.190736 6.662058 -0.061390 0.000000 0.000000 0.000000 - 20 Bq -3.756723 -4.337113 -6.853537 -0.004151 -0.004871 -0.007833 - 21 Bq -4.476719 -6.003909 -7.377432 0.001540 0.002090 0.002619 - 22 Bq -5.152481 -3.198385 -6.282374 0.003068 0.001947 0.003881 - 23 Bq 8.079083 -4.270052 -1.478548 0.008429 -0.004530 -0.001789 - 24 Bq 7.466581 -6.023181 -1.828475 -0.003304 0.002697 0.000913 - 25 Bq 9.914929 -4.320212 -1.033330 -0.003228 0.001430 0.000413 - 26 Bq -5.988550 5.082272 4.641434 -0.007046 0.005894 0.005182 - 27 Bq -6.256961 6.950765 4.553344 0.002461 -0.002706 -0.001698 - 28 Bq -7.341825 4.299816 5.703261 0.003036 -0.001748 -0.002260 - 29 Bq 3.761249 4.107900 4.931179 0.008391 0.009002 0.010472 - 30 Bq 3.882752 5.942014 4.492623 -0.002958 -0.004472 -0.003242 - 31 Bq 5.080225 3.677203 6.214093 -0.003346 -0.002374 -0.003937 + 1 K -0.793527 -1.145000 0.745794 -0.003769 -0.000391 0.000520 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 + Bq nuclear interaction energy = -0.4038359307481043 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -20907,56 +18548,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00142547 0.03708028 0.12455459 - 2 Bq 0.0000 -0.23869236 -2.69723539 -0.49980593 - 3 Bq 0.0000 -0.75120622 -3.35043495 -0.02387644 - 4 Bq 0.0000 -0.56547834 -3.10415782 -1.30197436 - 5 Bq 0.0000 2.67638997 -0.05374884 -0.03849729 - 6 Bq 0.0000 3.42918375 -0.27754197 0.50837304 - 7 Bq 0.0000 3.23675249 -0.26997885 -0.78353927 - 8 Bq 0.0000 -0.14478227 0.49870454 -2.62512809 - 9 Bq 0.0000 0.25354938 1.13700541 -3.21652719 - 10 Bq 0.0000 -0.86294459 0.45320507 -3.25601778 - 11 Bq 0.0000 0.12463064 -0.67586388 2.78643513 - 12 Bq 0.0000 0.83084047 -1.19486803 3.17081953 - 13 Bq 0.0000 0.22188344 -0.08672781 3.53430526 - 14 Bq 0.0000 -2.75795157 0.39756578 0.34905580 - 15 Bq 0.0000 -3.08472010 0.84348353 1.13022716 - 16 Bq 0.0000 -3.23758889 1.06314680 -0.14369066 - 17 Bq 0.0000 0.21798434 2.68682095 0.29317578 - 18 Bq 0.0000 0.20492020 3.14603438 1.13270026 - 19 Bq 0.0000 -0.10175280 3.52974868 -0.02790078 - 20 Bq -0.8476 -1.98851202 -2.29612777 -3.62639316 - 21 Bq 0.4238 -2.37220436 -3.17649771 -3.90519230 - 22 Bq 0.4238 -2.72537567 -1.69149833 -3.32397590 - 23 Bq -0.8476 4.27517956 -2.26119009 -0.78258278 - 24 Bq 0.4238 3.95110116 -3.18880295 -0.96834492 - 25 Bq 0.4238 5.24674746 -2.28780067 -0.54732045 - 26 Bq -0.8476 -3.16882982 2.68971762 2.45518642 - 27 Bq 0.4238 -3.31452591 3.67779888 2.40550667 - 28 Bq 0.4238 -3.87848324 2.27583410 3.02535579 - 29 Bq -0.8476 1.98977162 2.17248783 2.60881286 - 30 Bq 0.4238 2.05475857 3.14300487 2.37670651 - 31 Bq 0.4238 2.68754788 1.94411050 3.28774777 + 1 K 19.0000 -0.43891203 -0.59345093 0.39679100 Atomic Mass ----------- @@ -20964,77 +18575,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.8013482136 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0511813538 1.3313597039 4.4721067164 + -15.7590458015 -21.3077331648 14.2466989962 - Forming initial guess at 38.5s + Forming initial guess at 38.7s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4013871342813404 - Starting SCF solution at 38.5s + Starting SCF solution at 38.7s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4013871342813404 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4013871342813404 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4013871342813404 Final RHF results ------------------ - Total SCF energy = -593.051526751428 - One-electron energy = -811.726830519021 - Two-electron energy = 219.476651981210 - Nuclear repulsion energy = -0.801348213617 + Total SCF energy = -593.030469168939 + One-electron energy = -812.105891871690 + Two-electron energy = 219.476809837033 + Nuclear repulsion energy = -0.401387134281 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4013871342813404 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00142547 0.03708028 0.12455459 - 2 Bq 0.0000 -0.23869236 -2.69723539 -0.49980593 - 3 Bq 0.0000 -0.75120622 -3.35043495 -0.02387644 - 4 Bq 0.0000 -0.56547834 -3.10415782 -1.30197436 - 5 Bq 0.0000 2.67638997 -0.05374884 -0.03849729 - 6 Bq 0.0000 3.42918375 -0.27754197 0.50837304 - 7 Bq 0.0000 3.23675249 -0.26997885 -0.78353927 - 8 Bq 0.0000 -0.14478227 0.49870454 -2.62512809 - 9 Bq 0.0000 0.25354938 1.13700541 -3.21652719 - 10 Bq 0.0000 -0.86294459 0.45320507 -3.25601778 - 11 Bq 0.0000 0.12463064 -0.67586388 2.78643513 - 12 Bq 0.0000 0.83084047 -1.19486803 3.17081953 - 13 Bq 0.0000 0.22188344 -0.08672781 3.53430526 - 14 Bq 0.0000 -2.75795157 0.39756578 0.34905580 - 15 Bq 0.0000 -3.08472010 0.84348353 1.13022716 - 16 Bq 0.0000 -3.23758889 1.06314680 -0.14369066 - 17 Bq 0.0000 0.21798434 2.68682095 0.29317578 - 18 Bq 0.0000 0.20492020 3.14603438 1.13270026 - 19 Bq 0.0000 -0.10175280 3.52974868 -0.02790078 - 20 Bq -0.8476 -1.98851202 -2.29612777 -3.62639316 - 21 Bq 0.4238 -2.37220436 -3.17649771 -3.90519230 - 22 Bq 0.4238 -2.72537567 -1.69149833 -3.32397590 - 23 Bq -0.8476 4.27517956 -2.26119009 -0.78258278 - 24 Bq 0.4238 3.95110116 -3.18880295 -0.96834492 - 25 Bq 0.4238 5.24674746 -2.28780067 -0.54732045 - 26 Bq -0.8476 -3.16882982 2.68971762 2.45518642 - 27 Bq 0.4238 -3.31452591 3.67779888 2.40550667 - 28 Bq 0.4238 -3.87848324 2.27583410 3.02535579 - 29 Bq -0.8476 1.98977162 2.17248783 2.60881286 - 30 Bq 0.4238 2.05475857 3.14300487 2.37670651 - 31 Bq 0.4238 2.68754788 1.94411050 3.28774777 + 1 K 19.0000 -0.43891203 -0.59345093 0.39679100 Atomic Mass ----------- @@ -21042,13 +18633,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.8013482136 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0511813538 1.3313597039 4.4721067164 + -15.7590458015 -21.3077331648 14.2466989962 @@ -21056,44 +18647,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.002694 0.070072 0.235374 -0.002893 -0.002364 -0.002729 - 2 Bq -0.451063 -5.097036 -0.944496 0.000000 0.000000 0.000000 - 3 Bq -1.419574 -6.331404 -0.045120 0.000000 0.000000 0.000000 - 4 Bq -1.068599 -5.866008 -2.460375 0.000000 0.000000 0.000000 - 5 Bq 5.057644 -0.101571 -0.072749 0.000000 0.000000 0.000000 - 6 Bq 6.480218 -0.524478 0.960686 0.000000 0.000000 0.000000 - 7 Bq 6.116575 -0.510186 -1.480675 0.000000 0.000000 0.000000 - 8 Bq -0.273599 0.942415 -4.960773 0.000000 0.000000 0.000000 - 9 Bq 0.479139 2.148629 -6.078355 0.000000 0.000000 0.000000 - 10 Bq -1.630729 0.856433 -6.152981 0.000000 0.000000 0.000000 - 11 Bq 0.235518 -1.277198 5.265599 0.000000 0.000000 0.000000 - 12 Bq 1.570061 -2.257973 5.991980 0.000000 0.000000 0.000000 - 13 Bq 0.419299 -0.163892 6.678868 0.000000 0.000000 0.000000 - 14 Bq -5.211773 0.751290 0.659620 0.000000 0.000000 0.000000 - 15 Bq -5.829276 1.593953 2.135820 0.000000 0.000000 0.000000 - 16 Bq -6.118156 2.009056 -0.271536 0.000000 0.000000 0.000000 - 17 Bq 0.411931 5.077355 0.554022 0.000000 0.000000 0.000000 - 18 Bq 0.387243 5.945143 2.140493 0.000000 0.000000 0.000000 - 19 Bq -0.192285 6.670258 -0.052725 0.000000 0.000000 0.000000 - 20 Bq -3.757743 -4.339052 -6.852889 -0.004148 -0.004869 -0.007827 - 21 Bq -4.482816 -6.002710 -7.379743 0.001540 0.002087 0.002617 - 22 Bq -5.150213 -3.196468 -6.281404 0.003067 0.001946 0.003882 - 23 Bq 8.078918 -4.273030 -1.478867 0.008425 -0.004532 -0.001790 - 24 Bq 7.466499 -6.025964 -1.829907 -0.003301 0.002697 0.000914 - 25 Bq 9.914915 -4.323316 -1.034286 -0.003227 0.001431 0.000414 - 26 Bq -5.988220 5.082829 4.639630 -0.007050 0.005898 0.005181 - 27 Bq -6.263546 6.950032 4.545748 0.002464 -0.002706 -0.001694 - 28 Bq -7.329271 4.300703 5.717093 0.003033 -0.001749 -0.002267 - 29 Bq 3.760123 4.105407 4.929941 0.008404 0.009013 0.010485 - 30 Bq 3.882931 5.939418 4.491324 -0.002963 -0.004476 -0.003244 - 31 Bq 5.078729 3.673836 6.212942 -0.003351 -0.002376 -0.003942 + 1 K -0.829423 -1.121460 0.749826 -0.003783 -0.000350 0.000496 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 + Bq nuclear interaction energy = -0.4013871342813404 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -21104,56 +18662,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00113036 0.03736610 0.12567426 - 2 Bq 0.0000 -0.23889989 -2.69956228 -0.50033273 - 3 Bq 0.0000 -0.75135022 -3.35098788 -0.02190995 - 4 Bq 0.0000 -0.56506282 -3.10396927 -1.30402540 - 5 Bq 0.0000 2.67900197 -0.05173739 -0.03804102 - 6 Bq 0.0000 3.42974744 -0.27709277 0.51099922 - 7 Bq 0.0000 3.23600275 -0.26933068 -0.78520397 - 8 Bq 0.0000 -0.14537479 0.50000507 -2.62647709 - 9 Bq 0.0000 0.25539280 1.13820079 -3.21634197 - 10 Bq 0.0000 -0.86470045 0.45213150 -3.25586401 - 11 Bq 0.0000 0.12475077 -0.67662500 2.78924416 - 12 Bq 0.0000 0.83175774 -1.19670817 3.17069356 - 13 Bq 0.0000 0.22093626 -0.08510655 3.53536979 - 14 Bq 0.0000 -2.76051838 0.39762873 0.34898896 - 15 Bq 0.0000 -3.08434807 0.84237616 1.13204901 - 16 Bq 0.0000 -3.23793236 1.06302948 -0.14615438 - 17 Bq 0.0000 0.21631143 2.68924729 0.29182177 - 18 Bq 0.0000 0.20544938 3.14439687 1.13358769 - 19 Bq 0.0000 -0.10303458 3.53151723 -0.03136351 - 20 Bq -0.8476 -1.98907539 -2.29720217 -3.62603820 - 21 Bq 0.4238 -2.37555950 -3.17583297 -3.90646281 - 22 Bq 0.4238 -2.72411878 -1.69045356 -3.32343727 - 23 Bq -0.8476 4.27508362 -2.26282213 -0.78275830 - 24 Bq 0.4238 3.95104138 -3.19032928 -0.96911045 - 25 Bq 0.4238 5.24672955 -2.28950808 -0.54782844 - 26 Bq -0.8476 -3.16864248 2.69002349 2.45420569 - 27 Bq 0.4238 -3.31820891 3.67735853 2.40129622 - 28 Bq 0.4238 -3.87158126 2.27637937 3.03280366 - 29 Bq -0.8476 1.98914912 2.17111422 2.60812909 - 30 Bq 0.4238 2.05485043 3.14157788 2.37600063 - 31 Bq 0.4238 2.68671475 1.94225321 3.28711718 + 1 K 19.0000 -0.45794985 -0.58002427 0.39902056 Atomic Mass ----------- @@ -21161,274 +18689,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.8016426123 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0405852915 1.3416221756 4.5123085603 - - - - Forming initial guess at 38.8s - - - Starting SCF solution at 38.8s - - - - Final RHF results - ------------------ - - Total SCF energy = -593.051542301433 - One-electron energy = -811.726551670309 - Two-electron energy = 219.476651981210 - Nuclear repulsion energy = -0.801642612335 - - Time for solution = 0.1s - - - NWChem Gradients Module - ----------------------- - - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00113036 0.03736610 0.12567426 - 2 Bq 0.0000 -0.23889989 -2.69956228 -0.50033273 - 3 Bq 0.0000 -0.75135022 -3.35098788 -0.02190995 - 4 Bq 0.0000 -0.56506282 -3.10396927 -1.30402540 - 5 Bq 0.0000 2.67900197 -0.05173739 -0.03804102 - 6 Bq 0.0000 3.42974744 -0.27709277 0.51099922 - 7 Bq 0.0000 3.23600275 -0.26933068 -0.78520397 - 8 Bq 0.0000 -0.14537479 0.50000507 -2.62647709 - 9 Bq 0.0000 0.25539280 1.13820079 -3.21634197 - 10 Bq 0.0000 -0.86470045 0.45213150 -3.25586401 - 11 Bq 0.0000 0.12475077 -0.67662500 2.78924416 - 12 Bq 0.0000 0.83175774 -1.19670817 3.17069356 - 13 Bq 0.0000 0.22093626 -0.08510655 3.53536979 - 14 Bq 0.0000 -2.76051838 0.39762873 0.34898896 - 15 Bq 0.0000 -3.08434807 0.84237616 1.13204901 - 16 Bq 0.0000 -3.23793236 1.06302948 -0.14615438 - 17 Bq 0.0000 0.21631143 2.68924729 0.29182177 - 18 Bq 0.0000 0.20544938 3.14439687 1.13358769 - 19 Bq 0.0000 -0.10303458 3.53151723 -0.03136351 - 20 Bq -0.8476 -1.98907539 -2.29720217 -3.62603820 - 21 Bq 0.4238 -2.37555950 -3.17583297 -3.90646281 - 22 Bq 0.4238 -2.72411878 -1.69045356 -3.32343727 - 23 Bq -0.8476 4.27508362 -2.26282213 -0.78275830 - 24 Bq 0.4238 3.95104138 -3.19032928 -0.96911045 - 25 Bq 0.4238 5.24672955 -2.28950808 -0.54782844 - 26 Bq -0.8476 -3.16864248 2.69002349 2.45420569 - 27 Bq 0.4238 -3.31820891 3.67735853 2.40129622 - 28 Bq 0.4238 -3.87158126 2.27637937 3.03280366 - 29 Bq -0.8476 1.98914912 2.17111422 2.60812909 - 30 Bq 0.4238 2.05485043 3.14157788 2.37600063 - 31 Bq 0.4238 2.68671475 1.94225321 3.28711718 - - Atomic Mass - ----------- - - K 38.963710 - - - Effective nuclear repulsion energy (a.u.) -0.8016426123 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0405852915 1.3416221756 4.5123085603 - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 K -0.002136 0.070612 0.237490 -0.002894 -0.002368 -0.002736 - 2 Bq -0.451455 -5.101433 -0.945492 0.000000 0.000000 0.000000 - 3 Bq -1.419846 -6.332449 -0.041404 0.000000 0.000000 0.000000 - 4 Bq -1.067814 -5.865651 -2.464251 0.000000 0.000000 0.000000 - 5 Bq 5.062580 -0.097769 -0.071887 0.000000 0.000000 0.000000 - 6 Bq 6.481283 -0.523629 0.965649 0.000000 0.000000 0.000000 - 7 Bq 6.115158 -0.508961 -1.483820 0.000000 0.000000 0.000000 - 8 Bq -0.274719 0.944873 -4.963322 0.000000 0.000000 0.000000 - 9 Bq 0.482622 2.150888 -6.078005 0.000000 0.000000 0.000000 - 10 Bq -1.634047 0.854405 -6.152691 0.000000 0.000000 0.000000 - 11 Bq 0.235745 -1.278636 5.270907 0.000000 0.000000 0.000000 - 12 Bq 1.571794 -2.261451 5.991742 0.000000 0.000000 0.000000 - 13 Bq 0.417509 -0.160828 6.680880 0.000000 0.000000 0.000000 - 14 Bq -5.216623 0.751409 0.659494 0.000000 0.000000 0.000000 - 15 Bq -5.828573 1.591860 2.139262 0.000000 0.000000 0.000000 - 16 Bq -6.118805 2.008834 -0.276192 0.000000 0.000000 0.000000 - 17 Bq 0.408769 5.081940 0.551463 0.000000 0.000000 0.000000 - 18 Bq 0.388243 5.942048 2.142170 0.000000 0.000000 0.000000 - 19 Bq -0.194707 6.673600 -0.059268 0.000000 0.000000 0.000000 - 20 Bq -3.758807 -4.341083 -6.852219 -0.004146 -0.004867 -0.007821 - 21 Bq -4.489157 -6.001454 -7.382144 0.001540 0.002083 0.002614 - 22 Bq -5.147838 -3.194494 -6.280386 0.003067 0.001946 0.003884 - 23 Bq 8.078737 -4.276114 -1.479199 0.008420 -0.004533 -0.001792 - 24 Bq 7.466386 -6.028848 -1.831353 -0.003299 0.002696 0.000915 - 25 Bq 9.914881 -4.326543 -1.035246 -0.003226 0.001431 0.000415 - 26 Bq -5.987866 5.083407 4.637776 -0.007055 0.005901 0.005179 - 27 Bq -6.270506 6.949200 4.537792 0.002468 -0.002706 -0.001691 - 28 Bq -7.316228 4.301733 5.731168 0.003030 -0.001751 -0.002273 - 29 Bq 3.758947 4.102811 4.928649 0.008417 0.009024 0.010498 - 30 Bq 3.883104 5.936721 4.489990 -0.002967 -0.004481 -0.003247 - 31 Bq 5.077155 3.670326 6.211751 -0.003356 -0.002377 -0.003947 - - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 - NWChem SCF Module - ----------------- - - - QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. - - - - ao basis = "ao basis" - functions = 13 - atoms = 31 - closed shells = 9 - open shells = 0 - charge = 1.00 - wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs - use symmetry = F - symmetry adapt = F - - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00082225 0.03766287 0.12684072 - 2 Bq 0.0000 -0.23944818 -2.70240024 -0.50100956 - 3 Bq 0.0000 -0.74957848 -3.34918537 -0.01389040 - 4 Bq 0.0000 -0.56127148 -3.09948916 -1.31008267 - 5 Bq 0.0000 2.68225551 -0.04982769 -0.03764927 - 6 Bq 0.0000 3.42689279 -0.27523519 0.51962604 - 7 Bq 0.0000 3.23020092 -0.26719858 -0.79154240 - 8 Bq 0.0000 -0.14611941 0.50159505 -2.62837179 - 9 Bq 0.0000 0.26278030 1.14028039 -3.21209353 - 10 Bq 0.0000 -0.86995603 0.44639915 -3.25196069 - 11 Bq 0.0000 0.12519342 -0.67738902 2.79261342 - 12 Bq 0.0000 0.83253611 -1.20311508 3.16561133 - 13 Bq 0.0000 0.21508165 -0.07937002 3.53432936 - 14 Bq 0.0000 -2.76351762 0.39815119 0.34903780 - 15 Bq 0.0000 -3.08069010 0.83667041 1.13831057 - 16 Bq 0.0000 -3.23629864 1.06019287 -0.15497417 - 17 Bq 0.0000 0.21442168 2.69237174 0.29065388 - 18 Bq 0.0000 0.20879818 3.13595973 1.13862032 - 19 Bq 0.0000 -0.10476512 3.53066234 -0.04286954 - 20 Bq -0.8476 -1.98966308 -2.29832652 -3.62567077 - 21 Bq 0.4238 -2.37904472 -3.17513612 -3.90778225 - 22 Bq 0.4238 -2.72280434 -1.68937901 -3.32287243 - 23 Bq -0.8476 4.27497859 -2.26451176 -0.78294081 - 24 Bq 0.4238 3.95096455 -3.19190997 -0.96988320 - 25 Bq 0.4238 5.24670116 -2.29128173 -0.54833772 - 26 Bq -0.8476 -3.16844184 2.69034088 2.45319915 - 27 Bq 0.4238 -3.32209669 3.67685994 2.39689346 - 28 Bq 0.4238 -3.86441808 2.27700723 3.04037236 - 29 Bq -0.8476 1.98849894 2.16968496 2.60741530 - 30 Bq 0.4238 2.05493866 3.14009573 2.37527588 - 31 Bq 0.4238 2.68583937 1.94031830 3.28646409 - - Atomic Mass - ----------- - - K 38.963710 - - - Effective nuclear repulsion energy (a.u.) -0.8019398368 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.0295226250 1.3522775178 4.5541898799 + -16.4425948899 -20.8256518364 14.3267507506 Forming initial guess at 39.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3989150778742012 Starting SCF solution at 39.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3989150778742012 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3989150778742012 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3989150778742012 Final RHF results ------------------ - Total SCF energy = -593.051558003654 - One-electron energy = -811.726270148025 - Two-electron energy = 219.476651981210 - Nuclear repulsion energy = -0.801939836839 + Total SCF energy = -593.030339071040 + One-electron energy = -812.108233747881 + Two-electron energy = 219.476809754715 + Nuclear repulsion energy = -0.398915077874 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3989150778742012 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00082225 0.03766287 0.12684072 - 2 Bq 0.0000 -0.23944818 -2.70240024 -0.50100956 - 3 Bq 0.0000 -0.74957848 -3.34918537 -0.01389040 - 4 Bq 0.0000 -0.56127148 -3.09948916 -1.31008267 - 5 Bq 0.0000 2.68225551 -0.04982769 -0.03764927 - 6 Bq 0.0000 3.42689279 -0.27523519 0.51962604 - 7 Bq 0.0000 3.23020092 -0.26719858 -0.79154240 - 8 Bq 0.0000 -0.14611941 0.50159505 -2.62837179 - 9 Bq 0.0000 0.26278030 1.14028039 -3.21209353 - 10 Bq 0.0000 -0.86995603 0.44639915 -3.25196069 - 11 Bq 0.0000 0.12519342 -0.67738902 2.79261342 - 12 Bq 0.0000 0.83253611 -1.20311508 3.16561133 - 13 Bq 0.0000 0.21508165 -0.07937002 3.53432936 - 14 Bq 0.0000 -2.76351762 0.39815119 0.34903780 - 15 Bq 0.0000 -3.08069010 0.83667041 1.13831057 - 16 Bq 0.0000 -3.23629864 1.06019287 -0.15497417 - 17 Bq 0.0000 0.21442168 2.69237174 0.29065388 - 18 Bq 0.0000 0.20879818 3.13595973 1.13862032 - 19 Bq 0.0000 -0.10476512 3.53066234 -0.04286954 - 20 Bq -0.8476 -1.98966308 -2.29832652 -3.62567077 - 21 Bq 0.4238 -2.37904472 -3.17513612 -3.90778225 - 22 Bq 0.4238 -2.72280434 -1.68937901 -3.32287243 - 23 Bq -0.8476 4.27497859 -2.26451176 -0.78294081 - 24 Bq 0.4238 3.95096455 -3.19190997 -0.96988320 - 25 Bq 0.4238 5.24670116 -2.29128173 -0.54833772 - 26 Bq -0.8476 -3.16844184 2.69034088 2.45319915 - 27 Bq 0.4238 -3.32209669 3.67685994 2.39689346 - 28 Bq 0.4238 -3.86441808 2.27700723 3.04037236 - 29 Bq -0.8476 1.98849894 2.16968496 2.60741530 - 30 Bq 0.4238 2.05493866 3.14009573 2.37527588 - 31 Bq 0.4238 2.68583937 1.94031830 3.28646409 + 1 K 19.0000 -0.45794985 -0.58002427 0.39902056 Atomic Mass ----------- @@ -21436,13 +18747,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.8019398368 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0295226250 1.3522775178 4.5541898799 + -16.4425948899 -20.8256518364 14.3267507506 @@ -21450,44 +18761,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.001554 0.071173 0.239694 -0.002895 -0.002372 -0.002743 - 2 Bq -0.452491 -5.106796 -0.946771 0.000000 0.000000 0.000000 - 3 Bq -1.416498 -6.329043 -0.026249 0.000000 0.000000 0.000000 - 4 Bq -1.060649 -5.857185 -2.475697 0.000000 0.000000 0.000000 - 5 Bq 5.068728 -0.094161 -0.071147 0.000000 0.000000 0.000000 - 6 Bq 6.475888 -0.520119 0.981951 0.000000 0.000000 0.000000 - 7 Bq 6.104195 -0.504932 -1.495798 0.000000 0.000000 0.000000 - 8 Bq -0.276126 0.947877 -4.966902 0.000000 0.000000 0.000000 - 9 Bq 0.496583 2.154817 -6.069977 0.000000 0.000000 0.000000 - 10 Bq -1.643979 0.843572 -6.145315 0.000000 0.000000 0.000000 - 11 Bq 0.236581 -1.280080 5.277274 0.000000 0.000000 0.000000 - 12 Bq 1.573265 -2.273558 5.982138 0.000000 0.000000 0.000000 - 13 Bq 0.406445 -0.149988 6.678914 0.000000 0.000000 0.000000 - 14 Bq -5.222291 0.752397 0.659586 0.000000 0.000000 0.000000 - 15 Bq -5.821660 1.581078 2.151095 0.000000 0.000000 0.000000 - 16 Bq -6.115718 2.003474 -0.292859 0.000000 0.000000 0.000000 - 17 Bq 0.405198 5.087845 0.549256 0.000000 0.000000 0.000000 - 18 Bq 0.394571 5.926105 2.151680 0.000000 0.000000 0.000000 - 19 Bq -0.197977 6.671984 -0.081012 0.000000 0.000000 0.000000 - 20 Bq -3.759918 -4.343207 -6.851524 -0.004144 -0.004865 -0.007814 - 21 Bq -4.495743 -6.000137 -7.384638 0.001540 0.002080 0.002611 - 22 Bq -5.145354 -3.192463 -6.279318 0.003067 0.001946 0.003886 - 23 Bq 8.078538 -4.279307 -1.479544 0.008415 -0.004535 -0.001794 - 24 Bq 7.466240 -6.031835 -1.832813 -0.003296 0.002696 0.000916 - 25 Bq 9.914828 -4.329895 -1.036208 -0.003224 0.001432 0.000416 - 26 Bq -5.987487 5.084007 4.635874 -0.007059 0.005905 0.005178 - 27 Bq -6.277852 6.948258 4.529472 0.002471 -0.002705 -0.001687 - 28 Bq -7.302691 4.302920 5.745471 0.003027 -0.001752 -0.002280 - 29 Bq 3.757718 4.100110 4.927300 0.008431 0.009036 0.010512 - 30 Bq 3.883271 5.933921 4.488621 -0.002971 -0.004486 -0.003249 - 31 Bq 5.075500 3.666670 6.210517 -0.003360 -0.002379 -0.003952 + 1 K -0.865400 -1.096087 0.754040 -0.003799 -0.000307 0.000471 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 + Bq nuclear interaction energy = -0.3989150778742012 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -21498,56 +18776,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00050152 0.03797011 0.12805151 - 2 Bq 0.0000 -0.24033109 -2.70573499 -0.50183263 - 3 Bq 0.0000 -0.74587693 -3.34501581 -0.00024238 - 4 Bq 0.0000 -0.55420835 -3.09086247 -1.31976107 - 5 Bq 0.0000 2.68613397 -0.04802288 -0.03732261 - 6 Bq 0.0000 3.42064116 -0.27198134 0.53380899 - 7 Bq 0.0000 3.21948504 -0.26359514 -0.80211949 - 8 Bq 0.0000 -0.14701243 0.50346676 -2.63079998 - 9 Bq 0.0000 0.27532628 1.14305718 -3.20386505 - 10 Bq 0.0000 -0.87836327 0.43626890 -3.24436289 - 11 Bq 0.0000 0.12595305 -0.67815408 2.79652699 - 12 Bq 0.0000 0.83302492 -1.21373928 3.15575837 - 13 Bq 0.0000 0.20455362 -0.06986736 3.53114136 - 14 Bq 0.0000 -2.76693629 0.39912611 0.34920087 - 15 Bq 0.0000 -3.07384985 0.82649473 1.14858178 - 16 Bq 0.0000 -3.23268927 1.05461845 -0.16969508 - 17 Bq 0.0000 0.21232119 2.69618268 0.28967654 - 18 Bq 0.0000 0.21481614 3.12091449 1.14725783 - 19 Bq 0.0000 -0.10683125 3.52707912 -0.06189406 - 20 Bq -0.8476 -1.99027401 -2.29949891 -3.62529175 - 21 Bq 0.4238 -2.38265037 -3.17440821 -3.90914830 - 22 Bq 0.4238 -2.72143511 -1.68827972 -3.32228258 - 23 Bq -0.8476 4.27486436 -2.26625474 -0.78312993 - 24 Bq 0.4238 3.95087003 -3.19354117 -0.97066011 - 25 Bq 0.4238 5.24666146 -2.29311741 -0.54884637 - 26 Bq -0.8476 -3.16822785 2.69066911 2.45216991 - 27 Bq 0.4238 -3.32618283 3.67629948 2.39231172 - 28 Bq 0.4238 -3.85701307 2.27772272 3.04803081 - 29 Bq -0.8476 1.98782223 2.16820311 2.60667292 - 30 Bq 0.4238 2.05502216 3.13856163 2.37453390 - 31 Bq 0.4238 2.68492334 1.93831028 3.28578950 + 1 K 19.0000 -0.47699391 -0.56571584 0.40131056 Atomic Mass ----------- @@ -21555,77 +18803,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.8022390706 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0180071481 1.3633087992 4.5976631250 + -17.1263679516 -20.3119104937 14.4089729462 - Forming initial guess at 39.3s + Forming initial guess at 39.2s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3964198913477969 Starting SCF solution at 39.3s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3964198913477969 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3964198913477969 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3964198913477969 Final RHF results ------------------ - Total SCF energy = -593.051573815076 - One-electron energy = -811.725986725641 - Two-electron energy = 219.476651981211 - Nuclear repulsion energy = -0.802239070646 + Total SCF energy = -593.030207759676 + One-electron energy = -812.110597779785 + Two-electron energy = 219.476809911457 + Nuclear repulsion energy = -0.396419891348 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3964198913477969 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00050152 0.03797011 0.12805151 - 2 Bq 0.0000 -0.24033109 -2.70573499 -0.50183263 - 3 Bq 0.0000 -0.74587693 -3.34501581 -0.00024238 - 4 Bq 0.0000 -0.55420835 -3.09086247 -1.31976107 - 5 Bq 0.0000 2.68613397 -0.04802288 -0.03732261 - 6 Bq 0.0000 3.42064116 -0.27198134 0.53380899 - 7 Bq 0.0000 3.21948504 -0.26359514 -0.80211949 - 8 Bq 0.0000 -0.14701243 0.50346676 -2.63079998 - 9 Bq 0.0000 0.27532628 1.14305718 -3.20386505 - 10 Bq 0.0000 -0.87836327 0.43626890 -3.24436289 - 11 Bq 0.0000 0.12595305 -0.67815408 2.79652699 - 12 Bq 0.0000 0.83302492 -1.21373928 3.15575837 - 13 Bq 0.0000 0.20455362 -0.06986736 3.53114136 - 14 Bq 0.0000 -2.76693629 0.39912611 0.34920087 - 15 Bq 0.0000 -3.07384985 0.82649473 1.14858178 - 16 Bq 0.0000 -3.23268927 1.05461845 -0.16969508 - 17 Bq 0.0000 0.21232119 2.69618268 0.28967654 - 18 Bq 0.0000 0.21481614 3.12091449 1.14725783 - 19 Bq 0.0000 -0.10683125 3.52707912 -0.06189406 - 20 Bq -0.8476 -1.99027401 -2.29949891 -3.62529175 - 21 Bq 0.4238 -2.38265037 -3.17440821 -3.90914830 - 22 Bq 0.4238 -2.72143511 -1.68827972 -3.32228258 - 23 Bq -0.8476 4.27486436 -2.26625474 -0.78312993 - 24 Bq 0.4238 3.95087003 -3.19354117 -0.97066011 - 25 Bq 0.4238 5.24666146 -2.29311741 -0.54884637 - 26 Bq -0.8476 -3.16822785 2.69066911 2.45216991 - 27 Bq 0.4238 -3.32618283 3.67629948 2.39231172 - 28 Bq 0.4238 -3.85701307 2.27772272 3.04803081 - 29 Bq -0.8476 1.98782223 2.16820311 2.60667292 - 30 Bq 0.4238 2.05502216 3.13856163 2.37453390 - 31 Bq 0.4238 2.68492334 1.93831028 3.28578950 + 1 K 19.0000 -0.47699391 -0.56571584 0.40131056 Atomic Mass ----------- @@ -21633,13 +18861,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.8022390706 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0180071481 1.3633087992 4.5976631250 + -17.1263679516 -20.3119104937 14.4089729462 @@ -21647,44 +18875,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.000948 0.071753 0.241982 -0.002896 -0.002377 -0.002751 - 2 Bq -0.454160 -5.113098 -0.948326 0.000000 0.000000 0.000000 - 3 Bq -1.409503 -6.321163 -0.000458 0.000000 0.000000 0.000000 - 4 Bq -1.047302 -5.840883 -2.493987 0.000000 0.000000 0.000000 - 5 Bq 5.076057 -0.090750 -0.070530 0.000000 0.000000 0.000000 - 6 Bq 6.464075 -0.513970 1.008753 0.000000 0.000000 0.000000 - 7 Bq 6.083945 -0.498123 -1.515786 0.000000 0.000000 0.000000 - 8 Bq -0.277813 0.951414 -4.971491 0.000000 0.000000 0.000000 - 9 Bq 0.520291 2.160065 -6.054427 0.000000 0.000000 0.000000 - 10 Bq -1.659866 0.824429 -6.130957 0.000000 0.000000 0.000000 - 11 Bq 0.238017 -1.281525 5.284670 0.000000 0.000000 0.000000 - 12 Bq 1.574189 -2.293635 5.963519 0.000000 0.000000 0.000000 - 13 Bq 0.386550 -0.132030 6.672890 0.000000 0.000000 0.000000 - 14 Bq -5.228751 0.754239 0.659894 0.000000 0.000000 0.000000 - 15 Bq -5.808734 1.561849 2.170505 0.000000 0.000000 0.000000 - 16 Bq -6.108897 1.992940 -0.320677 0.000000 0.000000 0.000000 - 17 Bq 0.401229 5.095046 0.547409 0.000000 0.000000 0.000000 - 18 Bq 0.405944 5.897673 2.168003 0.000000 0.000000 0.000000 - 19 Bq -0.201882 6.665213 -0.116963 0.000000 0.000000 0.000000 - 20 Bq -3.761073 -4.345423 -6.850808 -0.004141 -0.004863 -0.007807 - 21 Bq -4.502556 -5.998762 -7.387219 0.001540 0.002076 0.002609 - 22 Bq -5.142767 -3.190386 -6.278204 0.003066 0.001945 0.003888 - 23 Bq 8.078322 -4.282600 -1.479901 0.008410 -0.004537 -0.001795 - 24 Bq 7.466062 -6.034918 -1.834282 -0.003293 0.002695 0.000917 - 25 Bq 9.914753 -4.333364 -1.037169 -0.003223 0.001433 0.000417 - 26 Bq -5.987083 5.084627 4.633929 -0.007064 0.005909 0.005176 - 27 Bq -6.285574 6.947199 4.520814 0.002475 -0.002705 -0.001683 - 28 Bq -7.288698 4.304272 5.759943 0.003024 -0.001754 -0.002287 - 29 Bq 3.756439 4.097310 4.925898 0.008445 0.009048 0.010527 - 30 Bq 3.883429 5.931021 4.487218 -0.002976 -0.004491 -0.003252 - 31 Bq 5.073769 3.662875 6.209242 -0.003366 -0.002381 -0.003958 + 1 K -0.901388 -1.069048 0.758367 -0.003816 -0.000262 0.000445 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 + Bq nuclear interaction energy = -0.3964198913477969 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -21695,56 +18890,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00016900 0.03828696 0.12930238 - 2 Bq 0.0000 -0.24152853 -2.70953143 -0.50279198 - 3 Bq 0.0000 -0.74028774 -3.33853374 0.01821141 - 4 Bq 0.0000 -0.54413743 -3.07843779 -1.33236112 - 5 Bq 0.0000 2.69059495 -0.04632191 -0.03705907 - 6 Bq 0.0000 3.41112398 -0.26739946 0.55269675 - 7 Bq 0.0000 3.20422096 -0.25859469 -0.81614674 - 8 Bq 0.0000 -0.14804399 0.50560084 -2.63372734 - 9 Bq 0.0000 0.29228251 1.14622258 -3.19190794 - 10 Bq 0.0000 -0.88929404 0.42227445 -3.23327224 - 11 Bq 0.0000 0.12701091 -0.67891832 2.80094613 - 12 Bq 0.0000 0.83300793 -1.22791417 3.14156462 - 13 Bq 0.0000 0.18985837 -0.05724520 3.52580593 - 14 Bq 0.0000 -2.77074417 0.40052819 0.34947215 - 15 Bq 0.0000 -3.06408082 0.81218948 1.16208384 - 16 Bq 0.0000 -3.22716244 1.04636587 -0.18943885 - 17 Bq 0.0000 0.21002407 2.70064284 0.28888787 - 18 Bq 0.0000 0.22319017 3.09977587 1.15858227 - 19 Bq 0.0000 -0.10904186 3.52067677 -0.08739699 - 20 Bq -0.8476 -1.99090612 -2.30071566 -3.62490256 - 21 Bq 0.4238 -2.38636116 -3.17365153 -3.91055670 - 22 Bq 0.4238 -2.72001652 -1.68716220 -3.32166967 - 23 Bq -0.8476 4.27474104 -2.26804437 -0.78332499 - 24 Bq 0.4238 3.95075757 -3.19521670 -0.97143721 - 25 Bq 0.4238 5.24661011 -2.29500821 -0.54935181 - 26 Bq -0.8476 -3.16800078 2.69100706 2.45112246 - 27 Bq 0.4238 -3.33045377 3.67567470 2.38757195 - 28 Bq 0.4238 -3.84939756 2.27852887 3.05573818 - 29 Bq -0.8476 1.98712114 2.16667393 2.60590446 - 30 Bq 0.4238 2.05509970 3.13698106 2.37377737 - 31 Bq 0.4238 2.68396990 1.93623668 3.28509551 + 1 K 19.0000 -0.49599846 -0.55061793 0.40362602 Atomic Mass ----------- @@ -21752,77 +18917,171 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.8025393523 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0060678873 1.3746852497 4.6425752331 + -17.8087223305 -19.7698233730 14.4921091427 + + + + Forming initial guess at 39.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3939033274158624 + + Starting SCF solution at 39.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3939033274158624 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3939033274158624 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3939033274158624 + + + Final RHF results + ------------------ + + Total SCF energy = -593.030075326668 + One-electron energy = -812.112981920852 + Two-electron energy = 219.476809921600 + Nuclear repulsion energy = -0.393903327416 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3939033274158624 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.49599846 -0.55061793 0.40362602 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -17.8087223305 -19.7698233730 14.4921091427 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.937301 -1.040517 0.762743 -0.003834 -0.000215 0.000418 + + Bq nuclear interaction energy = -0.3939033274158624 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.51490645 -0.53482661 0.40593348 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -18.4876097364 -19.2028391467 14.5749577911 Forming initial guess at 39.6s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3913690978213289 Starting SCF solution at 39.6s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3913690978213289 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3913690978213289 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3913690978213289 Final RHF results ------------------ - Total SCF energy = -593.051589686894 - One-electron energy = -811.725693764409 - Two-electron energy = 219.476643429831 - Nuclear repulsion energy = -0.802539352316 + Total SCF energy = -593.029941966881 + One-electron energy = -812.115382846932 + Two-electron energy = 219.476809977873 + Nuclear repulsion energy = -0.391369097821 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3913690978213289 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 -0.00016900 0.03828696 0.12930238 - 2 Bq 0.0000 -0.24152853 -2.70953143 -0.50279198 - 3 Bq 0.0000 -0.74028774 -3.33853374 0.01821141 - 4 Bq 0.0000 -0.54413743 -3.07843779 -1.33236112 - 5 Bq 0.0000 2.69059495 -0.04632191 -0.03705907 - 6 Bq 0.0000 3.41112398 -0.26739946 0.55269675 - 7 Bq 0.0000 3.20422096 -0.25859469 -0.81614674 - 8 Bq 0.0000 -0.14804399 0.50560084 -2.63372734 - 9 Bq 0.0000 0.29228251 1.14622258 -3.19190794 - 10 Bq 0.0000 -0.88929404 0.42227445 -3.23327224 - 11 Bq 0.0000 0.12701091 -0.67891832 2.80094613 - 12 Bq 0.0000 0.83300793 -1.22791417 3.14156462 - 13 Bq 0.0000 0.18985837 -0.05724520 3.52580593 - 14 Bq 0.0000 -2.77074417 0.40052819 0.34947215 - 15 Bq 0.0000 -3.06408082 0.81218948 1.16208384 - 16 Bq 0.0000 -3.22716244 1.04636587 -0.18943885 - 17 Bq 0.0000 0.21002407 2.70064284 0.28888787 - 18 Bq 0.0000 0.22319017 3.09977587 1.15858227 - 19 Bq 0.0000 -0.10904186 3.52067677 -0.08739699 - 20 Bq -0.8476 -1.99090612 -2.30071566 -3.62490256 - 21 Bq 0.4238 -2.38636116 -3.17365153 -3.91055670 - 22 Bq 0.4238 -2.72001652 -1.68716220 -3.32166967 - 23 Bq -0.8476 4.27474104 -2.26804437 -0.78332499 - 24 Bq 0.4238 3.95075757 -3.19521670 -0.97143721 - 25 Bq 0.4238 5.24661011 -2.29500821 -0.54935181 - 26 Bq -0.8476 -3.16800078 2.69100706 2.45112246 - 27 Bq 0.4238 -3.33045377 3.67567470 2.38757195 - 28 Bq 0.4238 -3.84939756 2.27852887 3.05573818 - 29 Bq -0.8476 1.98712114 2.16667393 2.60590446 - 30 Bq 0.4238 2.05509970 3.13698106 2.37377737 - 31 Bq 0.4238 2.68396990 1.93623668 3.28509551 + 1 K 19.0000 -0.51490645 -0.53482661 0.40593348 Atomic Mass ----------- @@ -21830,13 +19089,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.8025393523 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0060678873 1.3746852497 4.6425752331 + -18.4876097364 -19.2028391467 14.5749577911 @@ -21844,44 +19103,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K -0.000319 0.072352 0.244346 -0.002898 -0.002381 -0.002759 - 2 Bq -0.456423 -5.120272 -0.950139 0.000000 0.000000 0.000000 - 3 Bq -1.398941 -6.308914 0.034415 0.000000 0.000000 0.000000 - 4 Bq -1.028271 -5.817404 -2.517797 0.000000 0.000000 0.000000 - 5 Bq 5.084487 -0.087536 -0.070031 0.000000 0.000000 0.000000 - 6 Bq 6.446090 -0.505312 1.044445 0.000000 0.000000 0.000000 - 7 Bq 6.055100 -0.488673 -1.542294 0.000000 0.000000 0.000000 - 8 Bq -0.279763 0.955447 -4.977023 0.000000 0.000000 0.000000 - 9 Bq 0.552334 2.166047 -6.031831 0.000000 0.000000 0.000000 - 10 Bq -1.680522 0.797983 -6.109999 0.000000 0.000000 0.000000 - 11 Bq 0.240016 -1.282970 5.293021 0.000000 0.000000 0.000000 - 12 Bq 1.574157 -2.320421 5.936696 0.000000 0.000000 0.000000 - 13 Bq 0.358780 -0.108178 6.662807 0.000000 0.000000 0.000000 - 14 Bq -5.235947 0.756889 0.660407 0.000000 0.000000 0.000000 - 15 Bq -5.790273 1.534816 2.196020 0.000000 0.000000 0.000000 - 16 Bq -6.098453 1.977345 -0.357988 0.000000 0.000000 0.000000 - 17 Bq 0.396888 5.103475 0.545919 0.000000 0.000000 0.000000 - 18 Bq 0.421768 5.857727 2.189403 0.000000 0.000000 0.000000 - 19 Bq -0.206059 6.653114 -0.165156 0.000000 0.000000 0.000000 - 20 Bq -3.762267 -4.347722 -6.850073 -0.004138 -0.004861 -0.007800 - 21 Bq -4.509569 -5.997332 -7.389881 0.001540 0.002072 0.002606 - 22 Bq -5.140086 -3.188274 -6.277046 0.003066 0.001945 0.003889 - 23 Bq 8.078089 -4.285982 -1.480270 0.008404 -0.004538 -0.001797 - 24 Bq 7.465849 -6.038084 -1.835750 -0.003290 0.002695 0.000918 - 25 Bq 9.914655 -4.336937 -1.038124 -0.003221 0.001434 0.000418 - 26 Bq -5.986653 5.085266 4.631950 -0.007069 0.005913 0.005174 - 27 Bq -6.293645 6.946018 4.511857 0.002479 -0.002705 -0.001679 - 28 Bq -7.274307 4.305795 5.774508 0.003020 -0.001756 -0.002294 - 29 Bq 3.755114 4.094420 4.924445 0.008460 0.009061 0.010542 - 30 Bq 3.883575 5.928035 4.485789 -0.002981 -0.004496 -0.003255 - 31 Bq 5.071968 3.658957 6.207930 -0.003371 -0.002383 -0.003963 + 1 K -0.973032 -1.010676 0.767103 -0.003852 -0.000167 0.000390 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.3913690978213289 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -21892,56 +19118,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00017464 0.03861271 0.13058934 - 2 Bq 0.0000 -0.24300514 -2.71373591 -0.50387193 - 3 Bq 0.0000 -0.73293687 -3.32989444 0.04033811 - 4 Bq 0.0000 -0.53148262 -3.06276548 -1.34696639 - 5 Bq 0.0000 2.69557223 -0.04471446 -0.03685273 - 6 Bq 0.0000 3.39862150 -0.26162379 0.57512854 - 7 Bq 0.0000 3.18501076 -0.25234191 -0.83258512 - 8 Bq 0.0000 -0.14919859 0.50796746 -2.63709728 - 9 Bq 0.0000 0.31261722 1.14940856 -3.17666051 - 10 Bq 0.0000 -0.90192885 0.40518091 -3.21906057 - 11 Bq 0.0000 0.12833357 -0.67968142 2.80581245 - 12 Bq 0.0000 0.83226098 -1.24473474 3.12369598 - 13 Bq 0.0000 0.17174363 -0.04236653 3.51840944 - 14 Bq 0.0000 -2.77489675 0.40231101 0.34984005 - 15 Bq 0.0000 -3.05178979 0.79431260 1.17779778 - 16 Bq 0.0000 -3.21985926 1.03561158 -0.21299915 - 17 Bq 0.0000 0.20755063 2.70568831 0.28827456 - 18 Bq 0.0000 0.23346392 3.07339013 1.17143529 - 19 Bq 0.0000 -0.11116984 3.51146109 -0.11792343 - 20 Bq -0.8476 -1.99155749 -2.30197330 -3.62450452 - 21 Bq 0.4238 -2.39016251 -3.17286840 -3.91200370 - 22 Bq 0.4238 -2.71855398 -1.68603281 -3.32103557 - 23 Bq -0.8476 4.27460879 -2.26987448 -0.78352542 - 24 Bq 0.4238 3.95062705 -3.19693089 -0.97221101 - 25 Bq 0.4238 5.24654691 -2.29694773 -0.54985186 - 26 Bq -0.8476 -3.16776086 2.69135373 2.45006090 - 27 Bq 0.4238 -3.33489576 3.67498359 2.38269456 - 28 Bq 0.4238 -3.84160179 2.27942776 3.06345751 - 29 Bq -0.8476 1.98639770 2.16510229 2.60511225 - 30 Bq 0.4238 2.05517004 3.13535911 2.37300865 - 31 Bq 0.4238 2.68298219 1.93410458 3.28438400 + 1 K 19.0000 -0.53364774 -0.51844106 0.40820185 Atomic Mass ----------- @@ -21949,77 +19145,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.8028399904 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0062705632 1.3863812321 4.6887833440 + -19.1605119328 -18.6145194914 14.6564033803 - Forming initial guess at 40.0s + Forming initial guess at 39.9s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3888231654564565 - Starting SCF solution at 40.0s + Starting SCF solution at 39.9s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3888231654564565 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3888231654564565 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3888231654564565 Final RHF results ------------------ - Total SCF energy = -593.051605579458 - One-electron energy = -811.725409018889 - Two-electron energy = 219.476643429831 - Nuclear repulsion energy = -0.802839990399 + Total SCF energy = -593.029807993671 + One-electron energy = -812.117794843512 + Two-electron energy = 219.476810015298 + Nuclear repulsion energy = -0.388823165456 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3888231654564565 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00017464 0.03861271 0.13058934 - 2 Bq 0.0000 -0.24300514 -2.71373591 -0.50387193 - 3 Bq 0.0000 -0.73293687 -3.32989444 0.04033811 - 4 Bq 0.0000 -0.53148262 -3.06276548 -1.34696639 - 5 Bq 0.0000 2.69557223 -0.04471446 -0.03685273 - 6 Bq 0.0000 3.39862150 -0.26162379 0.57512854 - 7 Bq 0.0000 3.18501076 -0.25234191 -0.83258512 - 8 Bq 0.0000 -0.14919859 0.50796746 -2.63709728 - 9 Bq 0.0000 0.31261722 1.14940856 -3.17666051 - 10 Bq 0.0000 -0.90192885 0.40518091 -3.21906057 - 11 Bq 0.0000 0.12833357 -0.67968142 2.80581245 - 12 Bq 0.0000 0.83226098 -1.24473474 3.12369598 - 13 Bq 0.0000 0.17174363 -0.04236653 3.51840944 - 14 Bq 0.0000 -2.77489675 0.40231101 0.34984005 - 15 Bq 0.0000 -3.05178979 0.79431260 1.17779778 - 16 Bq 0.0000 -3.21985926 1.03561158 -0.21299915 - 17 Bq 0.0000 0.20755063 2.70568831 0.28827456 - 18 Bq 0.0000 0.23346392 3.07339013 1.17143529 - 19 Bq 0.0000 -0.11116984 3.51146109 -0.11792343 - 20 Bq -0.8476 -1.99155749 -2.30197330 -3.62450452 - 21 Bq 0.4238 -2.39016251 -3.17286840 -3.91200370 - 22 Bq 0.4238 -2.71855398 -1.68603281 -3.32103557 - 23 Bq -0.8476 4.27460879 -2.26987448 -0.78352542 - 24 Bq 0.4238 3.95062705 -3.19693089 -0.97221101 - 25 Bq 0.4238 5.24654691 -2.29694773 -0.54985186 - 26 Bq -0.8476 -3.16776086 2.69135373 2.45006090 - 27 Bq 0.4238 -3.33489576 3.67498359 2.38269456 - 28 Bq 0.4238 -3.84160179 2.27942776 3.06345751 - 29 Bq -0.8476 1.98639770 2.16510229 2.60511225 - 30 Bq 0.4238 2.05517004 3.13535911 2.37300865 - 31 Bq 0.4238 2.68298219 1.93410458 3.28438400 + 1 K 19.0000 -0.53364774 -0.51844106 0.40820185 Atomic Mass ----------- @@ -22027,13 +19203,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.8028399904 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0062705632 1.3863812321 4.6887833440 + -19.1605119328 -18.6145194914 14.6564033803 @@ -22041,44 +19217,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.000330 0.072967 0.246778 -0.002900 -0.002386 -0.002767 - 2 Bq -0.459213 -5.128217 -0.952180 0.000000 0.000000 0.000000 - 3 Bq -1.385050 -6.292588 0.076228 0.000000 0.000000 0.000000 - 4 Bq -1.004357 -5.787788 -2.545397 0.000000 0.000000 0.000000 - 5 Bq 5.093893 -0.084498 -0.069642 0.000000 0.000000 0.000000 - 6 Bq 6.422463 -0.494397 1.086835 0.000000 0.000000 0.000000 - 7 Bq 6.018798 -0.476857 -1.573358 0.000000 0.000000 0.000000 - 8 Bq -0.281944 0.959919 -4.983391 0.000000 0.000000 0.000000 - 9 Bq 0.590761 2.172067 -6.003018 0.000000 0.000000 0.000000 - 10 Bq -1.704398 0.765681 -6.083142 0.000000 0.000000 0.000000 - 11 Bq 0.242515 -1.284412 5.302217 0.000000 0.000000 0.000000 - 12 Bq 1.572745 -2.352208 5.902929 0.000000 0.000000 0.000000 - 13 Bq 0.324548 -0.080061 6.648830 0.000000 0.000000 0.000000 - 14 Bq -5.243795 0.760258 0.661102 0.000000 0.000000 0.000000 - 15 Bq -5.767046 1.501033 2.225715 0.000000 0.000000 0.000000 - 16 Bq -6.084652 1.957022 -0.402510 0.000000 0.000000 0.000000 - 17 Bq 0.392214 5.113010 0.544760 0.000000 0.000000 0.000000 - 18 Bq 0.441183 5.807865 2.213692 0.000000 0.000000 0.000000 - 19 Bq -0.210081 6.635699 -0.222843 0.000000 0.000000 0.000000 - 20 Bq -3.763498 -4.350099 -6.849320 -0.004136 -0.004858 -0.007793 - 21 Bq -4.516752 -5.995852 -7.392615 0.001540 0.002068 0.002603 - 22 Bq -5.137322 -3.186140 -6.275847 0.003066 0.001945 0.003891 - 23 Bq 8.077839 -4.289441 -1.480648 0.008399 -0.004540 -0.001799 - 24 Bq 7.465603 -6.041323 -1.837212 -0.003287 0.002695 0.000919 - 25 Bq 9.914536 -4.340602 -1.039069 -0.003220 0.001435 0.000419 - 26 Bq -5.986200 5.085921 4.629944 -0.007074 0.005917 0.005172 - 27 Bq -6.302039 6.944712 4.502640 0.002483 -0.002705 -0.001674 - 28 Bq -7.259575 4.307494 5.789095 0.003017 -0.001758 -0.002301 - 29 Bq 3.753747 4.091450 4.922948 0.008475 0.009074 0.010558 - 30 Bq 3.883708 5.924970 4.484336 -0.002986 -0.004501 -0.003258 - 31 Bq 5.070101 3.654928 6.206586 -0.003376 -0.002385 -0.003969 + 1 K -1.008448 -0.979712 0.771390 -0.003872 -0.000118 0.000363 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.3888231654564565 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -22089,56 +19232,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 31 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00052903 0.03894696 0.13190946 - 2 Bq 0.0000 -0.24470914 -2.71827659 -0.50505092 - 3 Bq 0.0000 -0.72406050 -3.31938646 0.06480713 - 4 Bq 0.0000 -0.51682080 -3.04458580 -1.36256311 - 5 Bq 0.0000 2.70097556 -0.04317861 -0.03669305 - 6 Bq 0.0000 3.38359668 -0.25486327 0.59975570 - 7 Bq 0.0000 3.16269076 -0.24505951 -0.85027341 - 8 Bq 0.0000 -0.15045496 0.51052638 -2.64083000 - 9 Bq 0.0000 0.33511621 1.15225805 -3.15875867 - 10 Bq 0.0000 -0.91536589 0.38592713 -3.20228881 - 11 Bq 0.0000 0.12987179 -0.68044536 2.81104849 - 12 Bq 0.0000 0.83061629 -1.26315589 3.10303238 - 13 Bq 0.0000 0.15115313 -0.02620884 3.50916831 - 14 Bq 0.0000 -2.77933580 0.40440496 0.35028691 - 15 Bq 0.0000 -3.03753084 0.77363412 1.19459381 - 16 Bq 0.0000 -3.21102898 1.02268799 -0.23896418 - 17 Bq 0.0000 0.20492741 2.71122518 0.28780861 - 18 Bq 0.0000 0.24506827 3.04292622 1.18458737 - 19 Bq 0.0000 -0.11300066 3.49962243 -0.15173718 - 20 Bq -0.8476 -1.99222668 -2.30326935 -3.62409859 - 21 Bq 0.4238 -2.39404269 -3.17206066 -3.91348683 - 22 Bq 0.4238 -2.71705236 -1.68489677 -3.32038147 - 23 Bq -0.8476 4.27446771 -2.27174049 -0.78373079 - 24 Bq 0.4238 3.95047847 -3.19867960 -0.97297890 - 25 Bq 0.4238 5.24647201 -2.29893113 -0.55034490 - 26 Bq -0.8476 -3.16750815 2.69170846 2.44898833 - 27 Bq 0.4238 -3.33949751 3.67422419 2.37769658 - 28 Bq 0.4238 -3.83365048 2.28042100 3.07116007 - 29 Bq -0.8476 1.98565331 2.16349181 2.60429801 - 30 Bq 0.4238 2.05523203 3.13369950 2.37222940 - 31 Bq 0.4238 2.68196280 1.93191932 3.28365639 + 1 K 19.0000 -0.55213702 -0.50156342 0.41040320 Atomic Mass ----------- @@ -22146,77 +19259,171 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.8031408272 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0189948506 1.3983826454 4.7361817871 + -19.8243658222 -18.0085311625 14.7354422705 + + + + Forming initial guess at 40.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3862742846649430 + + Starting SCF solution at 40.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3862742846649430 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3862742846649430 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3862742846649430 + + + Final RHF results + ------------------ + + Total SCF energy = -593.029673867301 + One-electron energy = -812.120209665571 + Two-electron energy = 219.476810082934 + Nuclear repulsion energy = -0.386274284665 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3862742846649430 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.55213702 -0.50156342 0.41040320 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -19.8243658222 -18.0085311625 14.7354422705 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.043388 -0.947817 0.775550 -0.003892 -0.000068 0.000335 + + Bq nuclear interaction energy = -0.3862742846649430 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.57027143 -0.48429885 0.41251325 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -20.4754782073 -17.3886504129 14.8112031328 Forming initial guess at 40.3s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3837343373190032 Starting SCF solution at 40.3s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3837343373190032 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3837343373190032 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3837343373190032 Final RHF results ------------------ - Total SCF energy = -593.051621485596 - One-electron energy = -811.725124088213 - Two-electron energy = 219.476643429831 - Nuclear repulsion energy = -0.803140827214 + Total SCF energy = -593.029540212616 + One-electron energy = -812.122616052434 + Two-electron energy = 219.476810177137 + Nuclear repulsion energy = -0.383734337319 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3837343373190032 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00052903 0.03894696 0.13190946 - 2 Bq 0.0000 -0.24470914 -2.71827659 -0.50505092 - 3 Bq 0.0000 -0.72406050 -3.31938646 0.06480713 - 4 Bq 0.0000 -0.51682080 -3.04458580 -1.36256311 - 5 Bq 0.0000 2.70097556 -0.04317861 -0.03669305 - 6 Bq 0.0000 3.38359668 -0.25486327 0.59975570 - 7 Bq 0.0000 3.16269076 -0.24505951 -0.85027341 - 8 Bq 0.0000 -0.15045496 0.51052638 -2.64083000 - 9 Bq 0.0000 0.33511621 1.15225805 -3.15875867 - 10 Bq 0.0000 -0.91536589 0.38592713 -3.20228881 - 11 Bq 0.0000 0.12987179 -0.68044536 2.81104849 - 12 Bq 0.0000 0.83061629 -1.26315589 3.10303238 - 13 Bq 0.0000 0.15115313 -0.02620884 3.50916831 - 14 Bq 0.0000 -2.77933580 0.40440496 0.35028691 - 15 Bq 0.0000 -3.03753084 0.77363412 1.19459381 - 16 Bq 0.0000 -3.21102898 1.02268799 -0.23896418 - 17 Bq 0.0000 0.20492741 2.71122518 0.28780861 - 18 Bq 0.0000 0.24506827 3.04292622 1.18458737 - 19 Bq 0.0000 -0.11300066 3.49962243 -0.15173718 - 20 Bq -0.8476 -1.99222668 -2.30326935 -3.62409859 - 21 Bq 0.4238 -2.39404269 -3.17206066 -3.91348683 - 22 Bq 0.4238 -2.71705236 -1.68489677 -3.32038147 - 23 Bq -0.8476 4.27446771 -2.27174049 -0.78373079 - 24 Bq 0.4238 3.95047847 -3.19867960 -0.97297890 - 25 Bq 0.4238 5.24647201 -2.29893113 -0.55034490 - 26 Bq -0.8476 -3.16750815 2.69170846 2.44898833 - 27 Bq 0.4238 -3.33949751 3.67422419 2.37769658 - 28 Bq 0.4238 -3.83365048 2.28042100 3.07116007 - 29 Bq -0.8476 1.98565331 2.16349181 2.60429801 - 30 Bq 0.4238 2.05523203 3.13369950 2.37222940 - 31 Bq 0.4238 2.68196280 1.93191932 3.28365639 + 1 K 19.0000 -0.57027143 -0.48429885 0.41251325 Atomic Mass ----------- @@ -22224,13 +19431,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.8031408272 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0189948506 1.3983826454 4.7361817871 + -20.4754782073 -17.3886504129 14.8112031328 @@ -22238,44 +19445,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.001000 0.073599 0.249273 -0.002902 -0.002391 -0.002776 - 2 Bq -0.462433 -5.136798 -0.954408 0.000000 0.000000 0.000000 - 3 Bq -1.368276 -6.272731 0.122468 0.000000 0.000000 0.000000 - 4 Bq -0.976650 -5.753433 -2.574871 0.000000 0.000000 0.000000 - 5 Bq 5.104104 -0.081596 -0.069340 0.000000 0.000000 0.000000 - 6 Bq 6.394071 -0.481622 1.133374 0.000000 0.000000 0.000000 - 7 Bq 5.976619 -0.463095 -1.606784 0.000000 0.000000 0.000000 - 8 Bq -0.284319 0.964755 -4.990445 0.000000 0.000000 0.000000 - 9 Bq 0.633278 2.177452 -5.969188 0.000000 0.000000 0.000000 - 10 Bq -1.729791 0.729297 -6.051448 0.000000 0.000000 0.000000 - 11 Bq 0.245422 -1.285855 5.312111 0.000000 0.000000 0.000000 - 12 Bq 1.569637 -2.387019 5.863881 0.000000 0.000000 0.000000 - 13 Bq 0.285638 -0.049528 6.631367 0.000000 0.000000 0.000000 - 14 Bq -5.252183 0.764215 0.661946 0.000000 0.000000 0.000000 - 15 Bq -5.740101 1.461957 2.257455 0.000000 0.000000 0.000000 - 16 Bq -6.067965 1.932600 -0.451577 0.000000 0.000000 0.000000 - 17 Bq 0.387257 5.123473 0.543879 0.000000 0.000000 0.000000 - 18 Bq 0.463112 5.750297 2.238546 0.000000 0.000000 0.000000 - 19 Bq -0.213540 6.613327 -0.286742 0.000000 0.000000 0.000000 - 20 Bq -3.764763 -4.352548 -6.848553 -0.004133 -0.004856 -0.007786 - 21 Bq -4.524085 -5.994325 -7.395418 0.001540 0.002064 0.002600 - 22 Bq -5.134484 -3.183993 -6.274611 0.003065 0.001944 0.003893 - 23 Bq 8.077573 -4.292967 -1.481036 0.008393 -0.004542 -0.001801 - 24 Bq 7.465322 -6.044628 -1.838664 -0.003284 0.002694 0.000920 - 25 Bq 9.914394 -4.344350 -1.040001 -0.003218 0.001435 0.000420 - 26 Bq -5.985722 5.086591 4.627917 -0.007079 0.005921 0.005171 - 27 Bq -6.310735 6.943277 4.493195 0.002487 -0.002704 -0.001670 - 28 Bq -7.244549 4.309371 5.803651 0.003014 -0.001760 -0.002308 - 29 Bq 3.752341 4.088407 4.921410 0.008490 0.009087 0.010574 - 30 Bq 3.883825 5.921833 4.482864 -0.002991 -0.004506 -0.003260 - 31 Bq 5.068175 3.650798 6.205211 -0.003382 -0.002387 -0.003975 + 1 K -1.077657 -0.915192 0.779537 -0.003913 -0.000016 0.000308 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.3837343373190032 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -22286,53 +19460,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 28 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00089409 0.03928963 0.13326078 - 2 Bq 0.0000 -0.24657179 -2.72306298 -0.50630145 - 3 Bq 0.0000 -0.71402617 -3.30745675 0.09020450 - 4 Bq 0.0000 -0.50086917 -3.02480937 -1.37815634 - 5 Bq 0.0000 2.70668985 -0.04168009 -0.03656466 - 6 Bq 0.0000 3.36671963 -0.24740810 0.62516467 - 7 Bq 0.0000 3.13831870 -0.23705340 -0.86805417 - 8 Bq 0.0000 -0.15178595 0.51322660 -2.64482168 - 9 Bq 0.0000 0.35848642 1.15449151 -3.13903867 - 10 Bq 0.0000 -0.92872664 0.36556382 -3.18371672 - 11 Bq 0.0000 0.13156002 -0.68121458 2.81655729 - 12 Bq 0.0000 0.82802146 -1.28209056 3.08063785 - 13 Bq 0.0000 0.12917625 -0.00976361 3.49846412 - 14 Bq 0.0000 -2.78398882 0.40671604 0.35078859 - 15 Bq 0.0000 -3.02199365 0.75112400 1.21136158 - 16 Bq 0.0000 -3.20104700 1.00811409 -0.26584085 - 17 Bq 0.0000 0.20218784 2.71712635 0.28744576 - 18 Bq 0.0000 0.25735760 3.00984974 1.19690623 - 19 Bq 0.0000 -0.11437830 3.48561256 -0.18696315 - 20 Bq -0.8476 -1.99291283 -2.30460221 -3.62368537 - 21 Bq 0.4238 -2.39799271 -3.17122973 -3.91500484 - 22 Bq 0.4238 -2.71551465 -1.68375946 -3.31970859 - 23 Bq -0.8476 -3.16724260 2.69207089 2.44790695 - 24 Bq 0.4238 -3.34425022 3.67339444 2.37259168 - 25 Bq 0.4238 -3.82556208 2.28151047 3.07882394 - 26 Bq -0.8476 1.98488889 2.16184484 2.60346284 - 27 Bq 0.4238 2.05528452 3.13200468 2.37144058 - 28 Bq 0.4238 2.68091312 1.92968480 3.28291300 + 1 K 19.0000 -0.58792796 -0.46675598 0.41451184 Atomic Mass ----------- @@ -22340,74 +19487,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6319369603 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0321021949 1.4106861399 4.7847009817 + -21.1094322409 -16.7587772215 14.8829621170 - Forming initial guess at 40.6s + Forming initial guess at 40.5s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3812190322865531 - Starting SCF solution at 40.6s + Starting SCF solution at 40.5s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3812190322865531 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3812190322865531 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3812190322865531 Final RHF results ------------------ - Total SCF energy = -593.042609700302 - One-electron energy = -811.887327838558 - Two-electron energy = 219.476655098581 - Nuclear repulsion energy = -0.631936960325 + Total SCF energy = -593.029407856031 + One-electron energy = -812.124999137648 + Two-electron energy = 219.476810313904 + Nuclear repulsion energy = -0.381219032287 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3812190322865531 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00089409 0.03928963 0.13326078 - 2 Bq 0.0000 -0.24657179 -2.72306298 -0.50630145 - 3 Bq 0.0000 -0.71402617 -3.30745675 0.09020450 - 4 Bq 0.0000 -0.50086917 -3.02480937 -1.37815634 - 5 Bq 0.0000 2.70668985 -0.04168009 -0.03656466 - 6 Bq 0.0000 3.36671963 -0.24740810 0.62516467 - 7 Bq 0.0000 3.13831870 -0.23705340 -0.86805417 - 8 Bq 0.0000 -0.15178595 0.51322660 -2.64482168 - 9 Bq 0.0000 0.35848642 1.15449151 -3.13903867 - 10 Bq 0.0000 -0.92872664 0.36556382 -3.18371672 - 11 Bq 0.0000 0.13156002 -0.68121458 2.81655729 - 12 Bq 0.0000 0.82802146 -1.28209056 3.08063785 - 13 Bq 0.0000 0.12917625 -0.00976361 3.49846412 - 14 Bq 0.0000 -2.78398882 0.40671604 0.35078859 - 15 Bq 0.0000 -3.02199365 0.75112400 1.21136158 - 16 Bq 0.0000 -3.20104700 1.00811409 -0.26584085 - 17 Bq 0.0000 0.20218784 2.71712635 0.28744576 - 18 Bq 0.0000 0.25735760 3.00984974 1.19690623 - 19 Bq 0.0000 -0.11437830 3.48561256 -0.18696315 - 20 Bq -0.8476 -1.99291283 -2.30460221 -3.62368537 - 21 Bq 0.4238 -2.39799271 -3.17122973 -3.91500484 - 22 Bq 0.4238 -2.71551465 -1.68375946 -3.31970859 - 23 Bq -0.8476 -3.16724260 2.69207089 2.44790695 - 24 Bq 0.4238 -3.34425022 3.67339444 2.37259168 - 25 Bq 0.4238 -3.82556208 2.28151047 3.07882394 - 26 Bq -0.8476 1.98488889 2.16184484 2.60346284 - 27 Bq 0.4238 2.05528452 3.13200468 2.37144058 - 28 Bq 0.4238 2.68091312 1.92968480 3.28291300 + 1 K 19.0000 -0.58792796 -0.46675598 0.41451184 Atomic Mass ----------- @@ -22415,13 +19545,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6319369603 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0321021949 1.4106861399 4.7847009817 + -21.1094322409 -16.7587772215 14.8829621170 @@ -22429,41 +19559,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.001690 0.074247 0.251826 -0.001017 -0.002810 -0.003247 - 2 Bq -0.465953 -5.145843 -0.956771 0.000000 0.000000 0.000000 - 3 Bq -1.349314 -6.250187 0.170462 0.000000 0.000000 0.000000 - 4 Bq -0.946505 -5.716061 -2.604338 0.000000 0.000000 0.000000 - 5 Bq 5.114902 -0.078764 -0.069097 0.000000 0.000000 0.000000 - 6 Bq 6.362178 -0.467534 1.181390 0.000000 0.000000 0.000000 - 7 Bq 5.930562 -0.447966 -1.640385 0.000000 0.000000 0.000000 - 8 Bq -0.286834 0.969858 -4.997988 0.000000 0.000000 0.000000 - 9 Bq 0.677441 2.181673 -5.931923 0.000000 0.000000 0.000000 - 10 Bq -1.755039 0.690815 -6.016352 0.000000 0.000000 0.000000 - 11 Bq 0.248612 -1.287309 5.322522 0.000000 0.000000 0.000000 - 12 Bq 1.564734 -2.422800 5.821561 0.000000 0.000000 0.000000 - 13 Bq 0.244108 -0.018451 6.611139 0.000000 0.000000 0.000000 - 14 Bq -5.260976 0.768582 0.662894 0.000000 0.000000 0.000000 - 15 Bq -5.710740 1.419419 2.289141 0.000000 0.000000 0.000000 - 16 Bq -6.049102 1.905059 -0.502366 0.000000 0.000000 0.000000 - 17 Bq 0.382080 5.134624 0.543194 0.000000 0.000000 0.000000 - 18 Bq 0.486335 5.687791 2.261825 0.000000 0.000000 0.000000 - 19 Bq -0.216144 6.586853 -0.353309 0.000000 0.000000 0.000000 - 20 Bq -3.766059 -4.355067 -6.847772 -0.004128 -0.004854 -0.007780 - 21 Bq -4.531549 -5.992755 -7.398286 0.001539 0.002060 0.002597 - 22 Bq -5.131579 -3.181844 -6.273340 0.003065 0.001945 0.003896 - 23 Bq -5.985221 5.087276 4.625873 -0.007086 0.005928 0.005171 - 24 Bq -6.319717 6.941709 4.483548 0.002492 -0.002705 -0.001666 - 25 Bq -7.229264 4.311430 5.818134 0.003012 -0.001763 -0.002316 - 26 Bq 3.750896 4.085294 4.919831 0.008510 0.009099 0.010588 - 27 Bq 3.883925 5.918631 4.481373 -0.002997 -0.004511 -0.003263 - 28 Bq 5.066191 3.646576 6.203806 -0.003388 -0.002388 -0.003980 + 1 K -1.111023 -0.882041 0.783314 -0.003934 0.000036 0.000281 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.3812190322865531 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -22474,53 +19574,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 28 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00126395 0.03964218 0.13464367 - 2 Bq 0.0000 -0.24850849 -2.72798733 -0.50759035 - 3 Bq 0.0000 -0.70333907 -3.29471657 0.11514245 - 4 Bq 0.0000 -0.48446146 -3.00448305 -1.39287296 - 5 Bq 0.0000 2.71257696 -0.04017296 -0.03644756 - 6 Bq 0.0000 3.34886764 -0.23962903 0.64999287 - 7 Bq 0.0000 3.11314028 -0.22871096 -0.88488816 - 8 Bq 0.0000 -0.15315880 0.51600712 -2.64894597 - 9 Bq 0.0000 0.38145599 1.15595782 -3.11851937 - 10 Bq 0.0000 -0.94124933 0.34518661 -3.16429310 - 11 Bq 0.0000 0.13331739 -0.68199595 2.82222382 - 12 Bq 0.0000 0.82458100 -1.30050022 3.05771509 - 13 Bq 0.0000 0.10698964 0.00605625 3.48685907 - 14 Bq 0.0000 -2.78877010 0.40912717 0.35131499 - 15 Bq 0.0000 -3.00597744 0.72792085 1.22712354 - 16 Bq 0.0000 -3.19041814 0.99260616 -0.29217558 - 17 Bq 0.0000 0.19937200 2.72323255 0.28712585 - 18 Bq 0.0000 0.26965257 2.97586405 1.20749916 - 19 Bq 0.0000 -0.11523874 3.47018220 -0.22173102 - 20 Bq -0.8476 -1.99361542 -2.30597108 -3.62326521 - 21 Bq 0.4238 -2.40200561 -3.17037670 -3.91655755 - 22 Bq 0.4238 -2.71394393 -1.68262510 -3.31901757 - 23 Bq -0.8476 -3.16696397 2.69244087 2.44681819 - 24 Bq 0.4238 -3.34914688 3.67249226 2.36739099 - 25 Bq 0.4238 -3.81735094 2.28269787 3.08643328 - 26 Bq -0.8476 1.98410481 2.16016277 2.60260738 - 27 Bq 0.4238 2.05532657 3.13027605 2.37064253 - 28 Bq 0.4238 2.67983441 1.92740340 3.28215385 + 1 K 19.0000 -0.60496073 -0.44904743 0.41638320 Atomic Mass ----------- @@ -22528,74 +19601,171 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6322417257 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0453817642 1.4233441591 4.8343532774 + -21.7209904307 -16.1229551944 14.9501529748 + + + + Forming initial guess at 40.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3787483746969926 + + Starting SCF solution at 40.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3787483746969926 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3787483746969926 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3787483746969926 + + + Final RHF results + ------------------ + + Total SCF energy = -593.029277850125 + One-electron energy = -812.127339969885 + Two-electron energy = 219.476810494457 + Nuclear repulsion energy = -0.378748374697 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3787483746969926 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.60496073 -0.44904743 0.41638320 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -21.7209904307 -16.1229551944 14.9501529748 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.143210 -0.848577 0.786850 -0.003956 0.000088 0.000254 + + Bq nuclear interaction energy = -0.3787483746969926 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.62119847 -0.43129036 0.41811610 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -22.3040028251 -15.4853913753 15.0123721873 Forming initial guess at 40.9s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3763471419236862 Starting SCF solution at 40.9s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3763471419236862 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3763471419236862 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3763471419236862 Final RHF results ------------------ - Total SCF energy = -593.042625827315 - One-electron energy = -811.887039200240 - Two-electron energy = 219.476655098578 - Nuclear repulsion energy = -0.632241725653 + Total SCF energy = -593.029151498835 + One-electron energy = -812.129615075161 + Two-electron energy = 219.476810718249 + Nuclear repulsion energy = -0.376347141924 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3763471419236862 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00126395 0.03964218 0.13464367 - 2 Bq 0.0000 -0.24850849 -2.72798733 -0.50759035 - 3 Bq 0.0000 -0.70333907 -3.29471657 0.11514245 - 4 Bq 0.0000 -0.48446146 -3.00448305 -1.39287296 - 5 Bq 0.0000 2.71257696 -0.04017296 -0.03644756 - 6 Bq 0.0000 3.34886764 -0.23962903 0.64999287 - 7 Bq 0.0000 3.11314028 -0.22871096 -0.88488816 - 8 Bq 0.0000 -0.15315880 0.51600712 -2.64894597 - 9 Bq 0.0000 0.38145599 1.15595782 -3.11851937 - 10 Bq 0.0000 -0.94124933 0.34518661 -3.16429310 - 11 Bq 0.0000 0.13331739 -0.68199595 2.82222382 - 12 Bq 0.0000 0.82458100 -1.30050022 3.05771509 - 13 Bq 0.0000 0.10698964 0.00605625 3.48685907 - 14 Bq 0.0000 -2.78877010 0.40912717 0.35131499 - 15 Bq 0.0000 -3.00597744 0.72792085 1.22712354 - 16 Bq 0.0000 -3.19041814 0.99260616 -0.29217558 - 17 Bq 0.0000 0.19937200 2.72323255 0.28712585 - 18 Bq 0.0000 0.26965257 2.97586405 1.20749916 - 19 Bq 0.0000 -0.11523874 3.47018220 -0.22173102 - 20 Bq -0.8476 -1.99361542 -2.30597108 -3.62326521 - 21 Bq 0.4238 -2.40200561 -3.17037670 -3.91655755 - 22 Bq 0.4238 -2.71394393 -1.68262510 -3.31901757 - 23 Bq -0.8476 -3.16696397 2.69244087 2.44681819 - 24 Bq 0.4238 -3.34914688 3.67249226 2.36739099 - 25 Bq 0.4238 -3.81735094 2.28269787 3.08643328 - 26 Bq -0.8476 1.98410481 2.16016277 2.60260738 - 27 Bq 0.4238 2.05532657 3.13027605 2.37064253 - 28 Bq 0.4238 2.67983441 1.92740340 3.28215385 + 1 K 19.0000 -0.62119847 -0.43129036 0.41811610 Atomic Mass ----------- @@ -22603,13 +19773,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6322417257 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0453817642 1.4233441591 4.8343532774 + -22.3040028251 -15.4853913753 15.0123721873 @@ -22617,41 +19787,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.002389 0.074913 0.254440 -0.001020 -0.002816 -0.003257 - 2 Bq -0.469613 -5.155149 -0.959207 0.000000 0.000000 0.000000 - 3 Bq -1.329118 -6.226112 0.217588 0.000000 0.000000 0.000000 - 4 Bq -0.915499 -5.677650 -2.632148 0.000000 0.000000 0.000000 - 5 Bq 5.126027 -0.075916 -0.068876 0.000000 0.000000 0.000000 - 6 Bq 6.328442 -0.452833 1.228308 0.000000 0.000000 0.000000 - 7 Bq 5.882982 -0.432201 -1.672196 0.000000 0.000000 0.000000 - 8 Bq -0.289428 0.975112 -5.005782 0.000000 0.000000 0.000000 - 9 Bq 0.720847 2.184444 -5.893147 0.000000 0.000000 0.000000 - 10 Bq -1.778703 0.652308 -5.979647 0.000000 0.000000 0.000000 - 11 Bq 0.251933 -1.288785 5.333230 0.000000 0.000000 0.000000 - 12 Bq 1.558232 -2.457589 5.778244 0.000000 0.000000 0.000000 - 13 Bq 0.202181 0.011445 6.589208 0.000000 0.000000 0.000000 - 14 Bq -5.270011 0.773138 0.663889 0.000000 0.000000 0.000000 - 15 Bq -5.680474 1.375571 2.318927 0.000000 0.000000 0.000000 - 16 Bq -6.029016 1.875754 -0.552132 0.000000 0.000000 0.000000 - 17 Bq 0.376758 5.146163 0.542589 0.000000 0.000000 0.000000 - 18 Bq 0.509569 5.623568 2.281843 0.000000 0.000000 0.000000 - 19 Bq -0.217770 6.557693 -0.419011 0.000000 0.000000 0.000000 - 20 Bq -3.767387 -4.357653 -6.846978 -0.004125 -0.004852 -0.007772 - 21 Bq -4.539132 -5.991143 -7.401221 0.001539 0.002056 0.002594 - 22 Bq -5.128610 -3.179700 -6.272034 0.003064 0.001944 0.003898 - 23 Bq -5.984694 5.087975 4.623816 -0.007092 0.005932 0.005169 - 24 Bq -6.328970 6.940004 4.473720 0.002496 -0.002704 -0.001661 - 25 Bq -7.213747 4.313673 5.832513 0.003009 -0.001766 -0.002324 - 26 Bq 3.749414 4.082116 4.918215 0.008527 0.009113 0.010605 - 27 Bq 3.884004 5.915364 4.479865 -0.003003 -0.004517 -0.003266 - 28 Bq 5.064153 3.642264 6.202371 -0.003394 -0.002390 -0.003986 + 1 K -1.173895 -0.815021 0.790125 -0.003978 0.000141 0.000229 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.3763471419236862 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -22662,53 +19802,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 28 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00163890 0.04000492 0.13605765 - 2 Bq 0.0000 -0.25042229 -2.73292908 -0.50888032 - 3 Bq 0.0000 -0.69262632 -3.28191996 0.13835508 - 4 Bq 0.0000 -0.46850707 -2.98473518 -1.40603232 - 5 Bq 0.0000 2.71848157 -0.03860142 -0.03631828 - 6 Bq 0.0000 3.33109040 -0.23196554 0.67302636 - 7 Bq 0.0000 3.08852447 -0.22048719 -0.89993557 - 8 Bq 0.0000 -0.15453667 0.51879951 -2.65305942 - 9 Bq 0.0000 0.40286247 1.15665963 -3.09835676 - 10 Bq 0.0000 -0.95235164 0.32586790 -3.14511394 - 11 Bq 0.0000 0.13505105 -0.68279842 2.82791977 - 12 Bq 0.0000 0.82056976 -1.31746881 3.03554118 - 13 Bq 0.0000 0.08579098 0.02048603 3.47507773 - 14 Bq 0.0000 -2.79358441 0.41150325 0.35183125 - 15 Bq 0.0000 -2.99034781 0.70527673 1.24111769 - 16 Bq 0.0000 -3.17975480 0.97705319 -0.31665561 - 17 Bq 0.0000 0.19652493 2.72935898 0.28677557 - 18 Bq 0.0000 0.28128712 2.94281423 1.21580804 - 19 Bq 0.0000 -0.11562581 3.45436728 -0.25431027 - 20 Bq -0.8476 -1.99433423 -2.30737578 -3.62283825 - 21 Bq 0.4238 -2.40607609 -3.16950238 -3.91814552 - 22 Bq 0.4238 -2.71234348 -1.68149698 -3.31830839 - 23 Bq -0.8476 -3.16667191 2.69281849 2.44572290 - 24 Bq 0.4238 -3.35418200 3.67151548 2.36210366 - 25 Bq 0.4238 -3.80902817 2.28398469 3.09397699 - 26 Bq -0.8476 1.98330112 2.15844618 2.60173180 - 27 Bq 0.4238 2.05535702 3.12851419 2.36983526 - 28 Bq 0.4238 2.67872771 1.92507646 3.28137908 + 1 K 19.0000 -0.63644243 -0.41360683 0.41970382 Atomic Mass ----------- @@ -22716,74 +19829,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6325496183 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0588444313 1.4363685088 4.8851218481 + -22.8513343671 -14.8504679642 15.0693789444 Forming initial guess at 41.2s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3740455263419221 Starting SCF solution at 41.2s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3740455263419221 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3740455263419221 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3740455263419221 Final RHF results ------------------ - Total SCF energy = -593.042642122018 - One-electron energy = -811.886747602251 - Two-electron energy = 219.476655098580 - Nuclear repulsion energy = -0.632549618347 + Total SCF energy = -593.029030391333 + One-electron energy = -812.131795838813 + Two-electron energy = 219.476810973822 + Nuclear repulsion energy = -0.374045526342 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3740455263419221 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00163890 0.04000492 0.13605765 - 2 Bq 0.0000 -0.25042229 -2.73292908 -0.50888032 - 3 Bq 0.0000 -0.69262632 -3.28191996 0.13835508 - 4 Bq 0.0000 -0.46850707 -2.98473518 -1.40603232 - 5 Bq 0.0000 2.71848157 -0.03860142 -0.03631828 - 6 Bq 0.0000 3.33109040 -0.23196554 0.67302636 - 7 Bq 0.0000 3.08852447 -0.22048719 -0.89993557 - 8 Bq 0.0000 -0.15453667 0.51879951 -2.65305942 - 9 Bq 0.0000 0.40286247 1.15665963 -3.09835676 - 10 Bq 0.0000 -0.95235164 0.32586790 -3.14511394 - 11 Bq 0.0000 0.13505105 -0.68279842 2.82791977 - 12 Bq 0.0000 0.82056976 -1.31746881 3.03554118 - 13 Bq 0.0000 0.08579098 0.02048603 3.47507773 - 14 Bq 0.0000 -2.79358441 0.41150325 0.35183125 - 15 Bq 0.0000 -2.99034781 0.70527673 1.24111769 - 16 Bq 0.0000 -3.17975480 0.97705319 -0.31665561 - 17 Bq 0.0000 0.19652493 2.72935898 0.28677557 - 18 Bq 0.0000 0.28128712 2.94281423 1.21580804 - 19 Bq 0.0000 -0.11562581 3.45436728 -0.25431027 - 20 Bq -0.8476 -1.99433423 -2.30737578 -3.62283825 - 21 Bq 0.4238 -2.40607609 -3.16950238 -3.91814552 - 22 Bq 0.4238 -2.71234348 -1.68149698 -3.31830839 - 23 Bq -0.8476 -3.16667191 2.69281849 2.44572290 - 24 Bq 0.4238 -3.35418200 3.67151548 2.36210366 - 25 Bq 0.4238 -3.80902817 2.28398469 3.09397699 - 26 Bq -0.8476 1.98330112 2.15844618 2.60173180 - 27 Bq 0.4238 2.05535702 3.12851419 2.36983526 - 28 Bq 0.4238 2.67872771 1.92507646 3.28137908 + 1 K 19.0000 -0.63644243 -0.41360683 0.41970382 Atomic Mass ----------- @@ -22791,13 +19887,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6325496183 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0588444313 1.4363685088 4.8851218481 + -22.8513343671 -14.8504679642 15.0693789444 @@ -22805,41 +19901,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.003097 0.075598 0.257112 -0.001024 -0.002823 -0.003267 - 2 Bq -0.473230 -5.164487 -0.961644 0.000000 0.000000 0.000000 - 3 Bq -1.308874 -6.201929 0.261453 0.000000 0.000000 0.000000 - 4 Bq -0.885350 -5.640332 -2.657016 0.000000 0.000000 0.000000 - 5 Bq 5.137185 -0.072946 -0.068632 0.000000 0.000000 0.000000 - 6 Bq 6.294848 -0.438351 1.271835 0.000000 0.000000 0.000000 - 7 Bq 5.836465 -0.416660 -1.700632 0.000000 0.000000 0.000000 - 8 Bq -0.292032 0.980389 -5.013555 0.000000 0.000000 0.000000 - 9 Bq 0.761300 2.185770 -5.855045 0.000000 0.000000 0.000000 - 10 Bq -1.799684 0.615801 -5.943404 0.000000 0.000000 0.000000 - 11 Bq 0.255209 -1.290302 5.343993 0.000000 0.000000 0.000000 - 12 Bq 1.550652 -2.489655 5.736341 0.000000 0.000000 0.000000 - 13 Bq 0.162121 0.038713 6.566945 0.000000 0.000000 0.000000 - 14 Bq -5.279109 0.777628 0.664865 0.000000 0.000000 0.000000 - 15 Bq -5.650938 1.332780 2.345372 0.000000 0.000000 0.000000 - 16 Bq -6.008865 1.846363 -0.598392 0.000000 0.000000 0.000000 - 17 Bq 0.371378 5.157741 0.541927 0.000000 0.000000 0.000000 - 18 Bq 0.531556 5.561113 2.297544 0.000000 0.000000 0.000000 - 19 Bq -0.218501 6.527808 -0.480577 0.000000 0.000000 0.000000 - 20 Bq -3.768745 -4.360308 -6.846172 -0.004122 -0.004849 -0.007764 - 21 Bq -4.546825 -5.989491 -7.404221 0.001539 0.002051 0.002591 - 22 Bq -5.125586 -3.177569 -6.270694 0.003064 0.001944 0.003900 - 23 Bq -5.984142 5.088689 4.621746 -0.007097 0.005937 0.005167 - 24 Bq -6.338485 6.938158 4.463729 0.002500 -0.002704 -0.001657 - 25 Bq -7.198020 4.316105 5.846769 0.003006 -0.001768 -0.002331 - 26 Bq 3.747896 4.078872 4.916560 0.008543 0.009127 0.010622 - 27 Bq 3.884062 5.912035 4.478339 -0.003008 -0.004522 -0.003269 - 28 Bq 5.062061 3.637867 6.200907 -0.003400 -0.002392 -0.003993 + 1 K -1.202702 -0.781604 0.793125 -0.004000 0.000192 0.000204 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.3740455263419221 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -22850,53 +19916,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 28 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00201940 0.04037834 0.13750283 - 2 Bq 0.0000 -0.25220964 -2.73776225 -0.51013208 - 3 Bq 0.0000 -0.68259875 -3.26991425 0.15876891 - 4 Bq 0.0000 -0.45393803 -2.96670640 -1.41718182 - 5 Bq 0.0000 2.72424092 -0.03690307 -0.03615122 - 6 Bq 0.0000 3.31454104 -0.22490270 0.69326704 - 7 Bq 0.0000 3.06587729 -0.21288087 -0.91260167 - 8 Bq 0.0000 -0.15588085 0.52153206 -2.65701003 - 9 Bq 0.0000 0.42171866 1.15674818 -3.07977280 - 10 Bq 0.0000 -0.96166085 0.30859327 -3.12735529 - 11 Bq 0.0000 0.13666163 -0.68363261 2.83351130 - 12 Bq 0.0000 0.81641420 -1.33225106 3.01538928 - 13 Bq 0.0000 0.06673057 0.03295219 3.46395945 - 14 Bq 0.0000 -2.79833313 0.41369928 0.35229997 - 15 Bq 0.0000 -2.97597982 0.68448150 1.25283744 - 16 Bq 0.0000 -3.16973493 0.96246252 -0.33818436 - 17 Bq 0.0000 0.19369344 2.73530752 0.28631341 - 18 Bq 0.0000 0.29165364 2.91256356 1.22163861 - 19 Bq 0.0000 -0.11568416 3.43941722 -0.28321625 - 20 Bq -0.8476 -1.99506936 -2.30881665 -3.62240440 - 21 Bq 0.4238 -2.41020019 -3.16860737 -3.91977003 - 22 Bq 0.4238 -2.71071517 -1.68037900 -3.31758118 - 23 Bq -0.8476 -3.16636601 2.69320395 2.44462145 - 24 Bq 0.4238 -3.35935124 3.67046188 2.35673718 - 25 Bq 0.4238 -3.80060110 2.28537300 3.10144697 - 26 Bq -0.8476 1.98247755 2.15669493 2.60083596 - 27 Bq 0.4238 2.05537471 3.12671897 2.36901839 - 28 Bq 0.4238 2.67759317 1.92270458 3.28058796 + 1 K 19.0000 -0.65046555 -0.39612360 0.42114403 Atomic Mass ----------- @@ -22904,74 +19943,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6328613781 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0725061686 1.4497760656 4.9370106497 + -23.3548315485 -14.2227361323 15.1210894051 Forming initial guess at 41.5s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3718792730040540 Starting SCF solution at 41.5s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3718792730040540 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3718792730040540 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3718792730040540 Final RHF results ------------------ - Total SCF energy = -593.042658623403 - One-electron energy = -811.886452343880 - Two-electron energy = 219.476655098581 - Nuclear repulsion energy = -0.632861378104 + Total SCF energy = -593.028916409313 + One-electron energy = -812.133848376301 + Two-electron energy = 219.476811239992 + Nuclear repulsion energy = -0.371879273004 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3718792730040540 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00201940 0.04037834 0.13750283 - 2 Bq 0.0000 -0.25220964 -2.73776225 -0.51013208 - 3 Bq 0.0000 -0.68259875 -3.26991425 0.15876891 - 4 Bq 0.0000 -0.45393803 -2.96670640 -1.41718182 - 5 Bq 0.0000 2.72424092 -0.03690307 -0.03615122 - 6 Bq 0.0000 3.31454104 -0.22490270 0.69326704 - 7 Bq 0.0000 3.06587729 -0.21288087 -0.91260167 - 8 Bq 0.0000 -0.15588085 0.52153206 -2.65701003 - 9 Bq 0.0000 0.42171866 1.15674818 -3.07977280 - 10 Bq 0.0000 -0.96166085 0.30859327 -3.12735529 - 11 Bq 0.0000 0.13666163 -0.68363261 2.83351130 - 12 Bq 0.0000 0.81641420 -1.33225106 3.01538928 - 13 Bq 0.0000 0.06673057 0.03295219 3.46395945 - 14 Bq 0.0000 -2.79833313 0.41369928 0.35229997 - 15 Bq 0.0000 -2.97597982 0.68448150 1.25283744 - 16 Bq 0.0000 -3.16973493 0.96246252 -0.33818436 - 17 Bq 0.0000 0.19369344 2.73530752 0.28631341 - 18 Bq 0.0000 0.29165364 2.91256356 1.22163861 - 19 Bq 0.0000 -0.11568416 3.43941722 -0.28321625 - 20 Bq -0.8476 -1.99506936 -2.30881665 -3.62240440 - 21 Bq 0.4238 -2.41020019 -3.16860737 -3.91977003 - 22 Bq 0.4238 -2.71071517 -1.68037900 -3.31758118 - 23 Bq -0.8476 -3.16636601 2.69320395 2.44462145 - 24 Bq 0.4238 -3.35935124 3.67046188 2.35673718 - 25 Bq 0.4238 -3.80060110 2.28537300 3.10144697 - 26 Bq -0.8476 1.98247755 2.15669493 2.60083596 - 27 Bq 0.4238 2.05537471 3.12671897 2.36901839 - 28 Bq 0.4238 2.67759317 1.92270458 3.28058796 + 1 K 19.0000 -0.65046555 -0.39612360 0.42114403 Atomic Mass ----------- @@ -22979,13 +20001,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6328613781 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0725061686 1.4497760656 4.9370106497 + -23.3548315485 -14.2227361323 15.1210894051 @@ -22993,41 +20015,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.003816 0.076304 0.259843 -0.001028 -0.002830 -0.003277 - 2 Bq -0.476607 -5.173620 -0.964010 0.000000 0.000000 0.000000 - 3 Bq -1.289925 -6.179242 0.300030 0.000000 0.000000 0.000000 - 4 Bq -0.857818 -5.606262 -2.678085 0.000000 0.000000 0.000000 - 5 Bq 5.148069 -0.069737 -0.068316 0.000000 0.000000 0.000000 - 6 Bq 6.263574 -0.425004 1.310085 0.000000 0.000000 0.000000 - 7 Bq 5.793668 -0.402287 -1.724567 0.000000 0.000000 0.000000 - 8 Bq -0.294572 0.985553 -5.021021 0.000000 0.000000 0.000000 - 9 Bq 0.796933 2.185937 -5.819927 0.000000 0.000000 0.000000 - 10 Bq -1.817276 0.583157 -5.909845 0.000000 0.000000 0.000000 - 11 Bq 0.258253 -1.291878 5.354560 0.000000 0.000000 0.000000 - 12 Bq 1.542799 -2.517589 5.698259 0.000000 0.000000 0.000000 - 13 Bq 0.126102 0.062271 6.545934 0.000000 0.000000 0.000000 - 14 Bq -5.288083 0.781778 0.665750 0.000000 0.000000 0.000000 - 15 Bq -5.623786 1.293482 2.367519 0.000000 0.000000 0.000000 - 16 Bq -5.989930 1.818790 -0.639076 0.000000 0.000000 0.000000 - 17 Bq 0.366028 5.168982 0.541054 0.000000 0.000000 0.000000 - 18 Bq 0.551145 5.503947 2.308562 0.000000 0.000000 0.000000 - 19 Bq -0.218611 6.499556 -0.535201 0.000000 0.000000 0.000000 - 20 Bq -3.770134 -4.363031 -6.845352 -0.004119 -0.004847 -0.007756 - 21 Bq -4.554618 -5.987800 -7.407291 0.001538 0.002047 0.002588 - 22 Bq -5.122509 -3.175456 -6.269319 0.003063 0.001944 0.003902 - 23 Bq -5.983564 5.089417 4.619665 -0.007103 0.005941 0.005166 - 24 Bq -6.348253 6.936167 4.453587 0.002505 -0.002703 -0.001652 - 25 Bq -7.182095 4.318729 5.860885 0.003003 -0.001771 -0.002338 - 26 Bq 3.746339 4.075562 4.914867 0.008561 0.009142 0.010640 - 27 Bq 3.884095 5.908642 4.476796 -0.003013 -0.004528 -0.003272 - 28 Bq 5.059917 3.633385 6.199412 -0.003406 -0.002394 -0.003999 + 1 K -1.229202 -0.748565 0.795847 -0.004022 0.000242 0.000181 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.3718792730040540 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -23038,53 +20030,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 28 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00240601 0.04076303 0.13897988 - 2 Bq 0.0000 -0.25376775 -2.74236468 -0.51130726 - 3 Bq 0.0000 -0.67399446 -3.25956888 0.17553945 - 4 Bq 0.0000 -0.44164853 -2.95147316 -1.42608781 - 5 Bq 0.0000 2.72969704 -0.03501295 -0.03592064 - 6 Bq 0.0000 3.30038178 -0.21893907 0.70996085 - 7 Bq 0.0000 3.04654171 -0.20640179 -0.92253461 - 8 Bq 0.0000 -0.15715369 0.52413520 -2.66064843 - 9 Bq 0.0000 0.43724760 1.15648804 -3.06396725 - 10 Bq 0.0000 -0.96900241 0.29421156 -3.11218554 - 11 Bq 0.0000 0.13805028 -0.68451018 2.83886896 - 12 Bq 0.0000 0.81264323 -1.34428936 2.99844609 - 13 Bq 0.0000 0.05084911 0.04307940 3.45438366 - 14 Bq 0.0000 -2.80292192 0.41557107 0.35268396 - 15 Bq 0.0000 -2.96369487 0.66677614 1.26202282 - 16 Bq 0.0000 -3.16104251 0.94987824 -0.35591641 - 17 Bq 0.0000 0.19092220 2.74088262 0.28565619 - 18 Bq 0.0000 0.30023863 2.88686186 1.22511833 - 19 Bq 0.0000 -0.11563053 3.42667587 -0.30727049 - 20 Bq -0.8476 -1.99582119 -2.31029455 -3.62196340 - 21 Bq 0.4238 -2.41437517 -3.16769208 -3.92143302 - 22 Bq 0.4238 -2.70906087 -1.67927453 -3.31683573 - 23 Bq -0.8476 -3.16604575 2.69359760 2.44351371 - 24 Bq 0.4238 -3.36465146 3.66932909 2.35129748 - 25 Bq 0.4238 -3.79207412 2.28686510 3.10883856 - 26 Bq -0.8476 1.98163350 2.15490822 2.59991935 - 27 Bq 0.4238 2.05537841 3.12488954 2.36819121 - 28 Bq 0.4238 2.67643071 1.92028745 3.27977958 + 1 K 19.0000 -0.66301328 -0.37897113 0.42243841 Atomic Mass ----------- @@ -23092,74 +20057,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6331780031 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0863873316 1.4635881276 4.9900441013 + -23.8053549470 -13.6068803523 15.1675641011 - Forming initial guess at 41.8s + Forming initial guess at 41.7s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3698897732344254 - Starting SCF solution at 41.8s + Starting SCF solution at 41.7s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3698897732344254 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3698897732344254 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3698897732344254 Final RHF results ------------------ - Total SCF energy = -593.042675385923 - One-electron energy = -811.886153422926 - Two-electron energy = 219.476656040098 - Nuclear repulsion energy = -0.633178003095 + Total SCF energy = -593.028811732034 + One-electron energy = -812.135733441279 + Two-electron energy = 219.476811482480 + Nuclear repulsion energy = -0.369889773234 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3698897732344254 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00240601 0.04076303 0.13897988 - 2 Bq 0.0000 -0.25376775 -2.74236468 -0.51130726 - 3 Bq 0.0000 -0.67399446 -3.25956888 0.17553945 - 4 Bq 0.0000 -0.44164853 -2.95147316 -1.42608781 - 5 Bq 0.0000 2.72969704 -0.03501295 -0.03592064 - 6 Bq 0.0000 3.30038178 -0.21893907 0.70996085 - 7 Bq 0.0000 3.04654171 -0.20640179 -0.92253461 - 8 Bq 0.0000 -0.15715369 0.52413520 -2.66064843 - 9 Bq 0.0000 0.43724760 1.15648804 -3.06396725 - 10 Bq 0.0000 -0.96900241 0.29421156 -3.11218554 - 11 Bq 0.0000 0.13805028 -0.68451018 2.83886896 - 12 Bq 0.0000 0.81264323 -1.34428936 2.99844609 - 13 Bq 0.0000 0.05084911 0.04307940 3.45438366 - 14 Bq 0.0000 -2.80292192 0.41557107 0.35268396 - 15 Bq 0.0000 -2.96369487 0.66677614 1.26202282 - 16 Bq 0.0000 -3.16104251 0.94987824 -0.35591641 - 17 Bq 0.0000 0.19092220 2.74088262 0.28565619 - 18 Bq 0.0000 0.30023863 2.88686186 1.22511833 - 19 Bq 0.0000 -0.11563053 3.42667587 -0.30727049 - 20 Bq -0.8476 -1.99582119 -2.31029455 -3.62196340 - 21 Bq 0.4238 -2.41437517 -3.16769208 -3.92143302 - 22 Bq 0.4238 -2.70906087 -1.67927453 -3.31683573 - 23 Bq -0.8476 -3.16604575 2.69359760 2.44351371 - 24 Bq 0.4238 -3.36465146 3.66932909 2.35129748 - 25 Bq 0.4238 -3.79207412 2.28686510 3.10883856 - 26 Bq -0.8476 1.98163350 2.15490822 2.59991935 - 27 Bq 0.4238 2.05537841 3.12488954 2.36819121 - 28 Bq 0.4238 2.67643071 1.92028745 3.27977958 + 1 K 19.0000 -0.66301328 -0.37897113 0.42243841 Atomic Mass ----------- @@ -23167,13 +20115,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6331780031 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0863873316 1.4635881276 4.9900441013 + -23.8053549470 -13.6068803523 15.1675641011 @@ -23181,41 +20129,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.004547 0.077031 0.262634 -0.001032 -0.002837 -0.003288 - 2 Bq -0.479552 -5.182318 -0.966231 0.000000 0.000000 0.000000 - 3 Bq -1.273665 -6.159692 0.331721 0.000000 0.000000 0.000000 - 4 Bq -0.834595 -5.577476 -2.694915 0.000000 0.000000 0.000000 - 5 Bq 5.158379 -0.066165 -0.067880 0.000000 0.000000 0.000000 - 6 Bq 6.236817 -0.413735 1.341631 0.000000 0.000000 0.000000 - 7 Bq 5.757129 -0.390043 -1.743338 0.000000 0.000000 0.000000 - 8 Bq -0.296977 0.990472 -5.027896 0.000000 0.000000 0.000000 - 9 Bq 0.826278 2.185446 -5.790059 0.000000 0.000000 0.000000 - 10 Bq -1.831149 0.555979 -5.881178 0.000000 0.000000 0.000000 - 11 Bq 0.260877 -1.293537 5.364684 0.000000 0.000000 0.000000 - 12 Bq 1.535673 -2.540339 5.666241 0.000000 0.000000 0.000000 - 13 Bq 0.096091 0.081408 6.527839 0.000000 0.000000 0.000000 - 14 Bq -5.296754 0.785315 0.666476 0.000000 0.000000 0.000000 - 15 Bq -5.600571 1.260024 2.384877 0.000000 0.000000 0.000000 - 16 Bq -5.973504 1.795010 -0.672584 0.000000 0.000000 0.000000 - 17 Bq 0.360791 5.179517 0.539812 0.000000 0.000000 0.000000 - 18 Bq 0.567369 5.455378 2.315138 0.000000 0.000000 0.000000 - 19 Bq -0.218510 6.475478 -0.580657 0.000000 0.000000 0.000000 - 20 Bq -3.771555 -4.365824 -6.844518 -0.004116 -0.004844 -0.007748 - 21 Bq -4.562508 -5.986070 -7.410434 0.001538 0.002042 0.002584 - 22 Bq -5.119383 -3.173369 -6.267911 0.003063 0.001944 0.003904 - 23 Bq -5.982959 5.090161 4.617571 -0.007108 0.005946 0.005164 - 24 Bq -6.358269 6.934027 4.443308 0.002510 -0.002703 -0.001647 - 25 Bq -7.165981 4.321548 5.874853 0.003000 -0.001774 -0.002346 - 26 Bq 3.744744 4.072186 4.913135 0.008579 0.009157 0.010659 - 27 Bq 3.884102 5.905185 4.475232 -0.003019 -0.004534 -0.003276 - 28 Bq 5.057721 3.628817 6.197885 -0.003413 -0.002397 -0.004006 + 1 K -1.252913 -0.716152 0.798293 -0.004044 0.000291 0.000158 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.3698897732344254 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -23226,53 +20144,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 28 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00279941 0.04115969 0.14049010 - 2 Bq 0.0000 -0.25500251 -2.74662782 -0.51237142 - 3 Bq 0.0000 -0.66751254 -3.25169370 0.18805203 - 4 Bq 0.0000 -0.43243540 -2.93997491 -1.43268847 - 5 Bq 0.0000 2.73470964 -0.03286829 -0.03560271 - 6 Bq 0.0000 3.28967873 -0.21454967 0.72258610 - 7 Bq 0.0000 3.03169967 -0.20153368 -0.92958140 - 8 Bq 0.0000 -0.15832161 0.52654710 -2.66383961 - 9 Bq 0.0000 0.44888455 1.15619903 -3.05202538 - 10 Bq 0.0000 -0.97435368 0.28340376 -3.10067136 - 11 Bq 0.0000 0.13912625 -0.68544314 2.84387809 - 12 Bq 0.0000 0.80981706 -1.35319996 2.98573620 - 13 Bq 0.0000 0.03902836 0.05066463 3.44718129 - 14 Bq 0.0000 -2.80726867 0.41698652 0.35294927 - 15 Bq 0.0000 -2.95420125 0.65326729 1.26860820 - 16 Bq 0.0000 -3.15430145 0.94028614 -0.36925206 - 17 Bq 0.0000 0.18824950 2.74590803 0.28472599 - 18 Bq 0.0000 0.30664355 2.86722715 1.22659309 - 19 Bq 0.0000 -0.11570914 3.41743607 -0.32560853 - 20 Bq -0.8476 -1.99659038 -2.31181090 -3.62151480 - 21 Bq 0.4238 -2.41859952 -3.16675667 -3.92313713 - 22 Bq 0.4238 -2.70738211 -1.67818678 -3.31607153 - 23 Bq -0.8476 -3.16571050 2.69399992 2.44239912 - 24 Bq 0.4238 -3.37008077 3.66811453 2.34578889 - 25 Bq 0.4238 -3.78344841 2.28846378 3.11615005 - 26 Bq -0.8476 1.98076805 2.15308453 2.59898112 - 27 Bq 0.4238 2.05536684 3.12302436 2.36735264 - 28 Bq 0.4238 2.67523979 1.91782383 3.27895273 + 1 K 19.0000 -0.67380721 -0.36228147 0.42359210 Atomic Mass ----------- @@ -23280,74 +20171,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6335006719 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1005123700 1.4778301693 5.0442679447 + -24.1929088267 -13.0076415023 15.2089870127 - Forming initial guess at 42.1s + Forming initial guess at 41.9s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3681236941613710 - Starting SCF solution at 42.1s + Starting SCF solution at 42.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3681236941613710 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3681236941613710 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3681236941613710 Final RHF results ------------------ - Total SCF energy = -593.042692469056 - One-electron energy = -811.885847837277 - Two-electron energy = 219.476656040100 - Nuclear repulsion energy = -0.633500671879 + Total SCF energy = -593.028718816809 + One-electron energy = -812.137406775964 + Two-electron energy = 219.476811653316 + Nuclear repulsion energy = -0.368123694161 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3681236941613710 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00279941 0.04115969 0.14049010 - 2 Bq 0.0000 -0.25500251 -2.74662782 -0.51237142 - 3 Bq 0.0000 -0.66751254 -3.25169370 0.18805203 - 4 Bq 0.0000 -0.43243540 -2.93997491 -1.43268847 - 5 Bq 0.0000 2.73470964 -0.03286829 -0.03560271 - 6 Bq 0.0000 3.28967873 -0.21454967 0.72258610 - 7 Bq 0.0000 3.03169967 -0.20153368 -0.92958140 - 8 Bq 0.0000 -0.15832161 0.52654710 -2.66383961 - 9 Bq 0.0000 0.44888455 1.15619903 -3.05202538 - 10 Bq 0.0000 -0.97435368 0.28340376 -3.10067136 - 11 Bq 0.0000 0.13912625 -0.68544314 2.84387809 - 12 Bq 0.0000 0.80981706 -1.35319996 2.98573620 - 13 Bq 0.0000 0.03902836 0.05066463 3.44718129 - 14 Bq 0.0000 -2.80726867 0.41698652 0.35294927 - 15 Bq 0.0000 -2.95420125 0.65326729 1.26860820 - 16 Bq 0.0000 -3.15430145 0.94028614 -0.36925206 - 17 Bq 0.0000 0.18824950 2.74590803 0.28472599 - 18 Bq 0.0000 0.30664355 2.86722715 1.22659309 - 19 Bq 0.0000 -0.11570914 3.41743607 -0.32560853 - 20 Bq -0.8476 -1.99659038 -2.31181090 -3.62151480 - 21 Bq 0.4238 -2.41859952 -3.16675667 -3.92313713 - 22 Bq 0.4238 -2.70738211 -1.67818678 -3.31607153 - 23 Bq -0.8476 -3.16571050 2.69399992 2.44239912 - 24 Bq 0.4238 -3.37008077 3.66811453 2.34578889 - 25 Bq 0.4238 -3.78344841 2.28846378 3.11615005 - 26 Bq -0.8476 1.98076805 2.15308453 2.59898112 - 27 Bq 0.4238 2.05536684 3.12302436 2.36735264 - 28 Bq 0.4238 2.67523979 1.91782383 3.27895273 + 1 K 19.0000 -0.67380721 -0.36228147 0.42359210 Atomic Mass ----------- @@ -23355,13 +20229,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6335006719 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1005123700 1.4778301693 5.0442679447 + -24.1929088267 -13.0076415023 15.2089870127 @@ -23369,41 +20243,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.005290 0.077781 0.265488 -0.001037 -0.002845 -0.003299 - 2 Bq -0.481885 -5.190374 -0.968242 0.000000 0.000000 0.000000 - 3 Bq -1.261416 -6.144810 0.355367 0.000000 0.000000 0.000000 - 4 Bq -0.817184 -5.555747 -2.707389 0.000000 0.000000 0.000000 - 5 Bq 5.167852 -0.062112 -0.067279 0.000000 0.000000 0.000000 - 6 Bq 6.216591 -0.405440 1.365490 0.000000 0.000000 0.000000 - 7 Bq 5.729082 -0.380843 -1.756654 0.000000 0.000000 0.000000 - 8 Bq -0.299184 0.995030 -5.033927 0.000000 0.000000 0.000000 - 9 Bq 0.848269 2.184899 -5.767492 0.000000 0.000000 0.000000 - 10 Bq -1.841261 0.535555 -5.859419 0.000000 0.000000 0.000000 - 11 Bq 0.262910 -1.295300 5.374150 0.000000 0.000000 0.000000 - 12 Bq 1.530332 -2.557177 5.642223 0.000000 0.000000 0.000000 - 13 Bq 0.073753 0.095742 6.514228 0.000000 0.000000 0.000000 - 14 Bq -5.304969 0.787990 0.666977 0.000000 0.000000 0.000000 - 15 Bq -5.582631 1.234496 2.397322 0.000000 0.000000 0.000000 - 16 Bq -5.960765 1.776883 -0.697785 0.000000 0.000000 0.000000 - 17 Bq 0.355740 5.189014 0.538054 0.000000 0.000000 0.000000 - 18 Bq 0.579472 5.418274 2.317925 0.000000 0.000000 0.000000 - 19 Bq -0.218659 6.458018 -0.615311 0.000000 0.000000 0.000000 - 20 Bq -3.773009 -4.368689 -6.843671 -0.004113 -0.004841 -0.007740 - 21 Bq -4.570490 -5.984302 -7.413654 0.001538 0.002038 0.002581 - 22 Bq -5.116210 -3.171313 -6.266467 0.003062 0.001943 0.003906 - 23 Bq -5.982325 5.090922 4.615465 -0.007114 0.005951 0.005162 - 24 Bq -6.368529 6.931731 4.432898 0.002514 -0.002702 -0.001642 - 25 Bq -7.149681 4.324569 5.888670 0.002997 -0.001777 -0.002353 - 26 Bq 3.743109 4.068740 4.911362 0.008597 0.009173 0.010677 - 27 Bq 3.884080 5.901660 4.473648 -0.003025 -0.004540 -0.003279 - 28 Bq 5.055470 3.624162 6.196322 -0.003419 -0.002399 -0.004013 + 1 K -1.273311 -0.684613 0.800473 -0.004066 0.000336 0.000137 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.3681236941613710 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -23414,53 +20258,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 28 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00320039 0.04156914 0.14203531 - 2 Bq 0.0000 -0.25583593 -2.75046546 -0.51329678 - 3 Bq 0.0000 -0.66374693 -3.24695970 0.19589369 - 4 Bq 0.0000 -0.42694649 -2.93295418 -1.43702187 - 5 Bq 0.0000 2.73916761 -0.03041326 -0.03517735 - 6 Bq 0.0000 3.28330249 -0.21214808 0.73081139 - 7 Bq 0.0000 3.02228918 -0.19869690 -0.93371605 - 8 Bq 0.0000 -0.15935787 0.52871868 -2.66647369 - 9 Bq 0.0000 0.45625192 1.15618748 -3.04483402 - 10 Bq 0.0000 -0.97777534 0.27667162 -3.09369043 - 11 Bq 0.0000 0.13981402 -0.68644290 2.84844804 - 12 Bq 0.0000 0.80844692 -1.35873692 2.97806229 - 13 Bq 0.0000 0.03195808 0.05562742 3.44304684 - 14 Bq 0.0000 -2.81131037 0.41783627 0.35306782 - 15 Bq 0.0000 -2.94804649 0.64485340 1.27264137 - 16 Bq 0.0000 -3.15001382 0.93451964 -0.37779966 - 17 Bq 0.0000 0.18570391 2.75024171 0.28345669 - 18 Bq 0.0000 0.31058956 2.85485595 1.22648824 - 19 Bq 0.0000 -0.11614076 3.41279268 -0.33764315 - 20 Bq -0.8476 -1.99737787 -2.31336767 -3.62105793 - 21 Bq 0.4238 -2.42287283 -3.16580112 -3.92488563 - 22 Bq 0.4238 -2.70568012 -1.67711885 -3.31528782 - 23 Bq -0.8476 -3.16535953 2.69441153 2.44127664 - 24 Bq 0.4238 -3.37563850 3.66681534 2.34021428 - 25 Bq 0.4238 -3.77472208 2.29017249 3.12338226 - 26 Bq -0.8476 1.97987991 2.15122166 2.59802005 - 27 Bq 0.4238 2.05533863 3.12112116 2.36650127 - 28 Bq 0.4238 2.67401950 1.91531164 3.27810584 + 1 K 19.0000 -0.68255228 -0.34618468 0.42461279 Atomic Mass ----------- @@ -23468,74 +20285,171 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6338307362 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1149092588 1.4925312970 5.0997485434 + -24.5068987365 -12.4296894419 15.2456346232 + + + + Forming initial guess at 42.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3666318173449974 + + Starting SCF solution at 42.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3666318173449974 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3666318173449974 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3666318173449974 + + + Final RHF results + ------------------ + + Total SCF energy = -593.028640337926 + One-electron energy = -812.138820211288 + Two-electron energy = 219.476811690707 + Nuclear repulsion energy = -0.366631817345 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3666318173449974 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.68255228 -0.34618468 0.42461279 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -24.5068987365 -12.4296894419 15.2456346232 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.289837 -0.654194 0.802402 -0.004088 0.000378 0.000118 + + Bq nuclear interaction energy = -0.3666318173449974 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.68894809 -0.33080381 0.42550958 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -24.7365391897 -11.8774424251 15.2778337028 Forming initial guess at 42.4s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3654671393163748 Starting SCF solution at 42.4s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3654671393163748 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3654671393163748 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3654671393163748 Final RHF results ------------------ - Total SCF energy = -593.042709944988 - One-electron energy = -811.885535248879 - Two-electron energy = 219.476656040100 - Nuclear repulsion energy = -0.633830736208 + Total SCF energy = -593.028579086667 + One-electron energy = -812.139923468863 + Two-electron energy = 219.476811521512 + Nuclear repulsion energy = -0.365467139316 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3654671393163748 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00320039 0.04156914 0.14203531 - 2 Bq 0.0000 -0.25583593 -2.75046546 -0.51329678 - 3 Bq 0.0000 -0.66374693 -3.24695970 0.19589369 - 4 Bq 0.0000 -0.42694649 -2.93295418 -1.43702187 - 5 Bq 0.0000 2.73916761 -0.03041326 -0.03517735 - 6 Bq 0.0000 3.28330249 -0.21214808 0.73081139 - 7 Bq 0.0000 3.02228918 -0.19869690 -0.93371605 - 8 Bq 0.0000 -0.15935787 0.52871868 -2.66647369 - 9 Bq 0.0000 0.45625192 1.15618748 -3.04483402 - 10 Bq 0.0000 -0.97777534 0.27667162 -3.09369043 - 11 Bq 0.0000 0.13981402 -0.68644290 2.84844804 - 12 Bq 0.0000 0.80844692 -1.35873692 2.97806229 - 13 Bq 0.0000 0.03195808 0.05562742 3.44304684 - 14 Bq 0.0000 -2.81131037 0.41783627 0.35306782 - 15 Bq 0.0000 -2.94804649 0.64485340 1.27264137 - 16 Bq 0.0000 -3.15001382 0.93451964 -0.37779966 - 17 Bq 0.0000 0.18570391 2.75024171 0.28345669 - 18 Bq 0.0000 0.31058956 2.85485595 1.22648824 - 19 Bq 0.0000 -0.11614076 3.41279268 -0.33764315 - 20 Bq -0.8476 -1.99737787 -2.31336767 -3.62105793 - 21 Bq 0.4238 -2.42287283 -3.16580112 -3.92488563 - 22 Bq 0.4238 -2.70568012 -1.67711885 -3.31528782 - 23 Bq -0.8476 -3.16535953 2.69441153 2.44127664 - 24 Bq 0.4238 -3.37563850 3.66681534 2.34021428 - 25 Bq 0.4238 -3.77472208 2.29017249 3.12338226 - 26 Bq -0.8476 1.97987991 2.15122166 2.59802005 - 27 Bq 0.4238 2.05533863 3.12112116 2.36650127 - 28 Bq 0.4238 2.67401950 1.91531164 3.27810584 + 1 K 19.0000 -0.68894809 -0.33080381 0.42550958 Atomic Mass ----------- @@ -23543,13 +20457,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6338307362 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1149092588 1.4925312970 5.0997485434 + -24.7365391897 -11.8774424251 15.2778337028 @@ -23557,41 +20471,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.006048 0.078554 0.268408 -0.001042 -0.002852 -0.003311 - 2 Bq -0.483460 -5.197626 -0.969990 0.000000 0.000000 0.000000 - 3 Bq -1.254300 -6.135864 0.370185 0.000000 0.000000 0.000000 - 4 Bq -0.806812 -5.542480 -2.715578 0.000000 0.000000 0.000000 - 5 Bq 5.176276 -0.057473 -0.066476 0.000000 0.000000 0.000000 - 6 Bq 6.204542 -0.400902 1.381033 0.000000 0.000000 0.000000 - 7 Bq 5.711298 -0.375483 -1.764467 0.000000 0.000000 0.000000 - 8 Bq -0.301143 0.999133 -5.038905 0.000000 0.000000 0.000000 - 9 Bq 0.862191 2.184878 -5.753902 0.000000 0.000000 0.000000 - 10 Bq -1.847727 0.522834 -5.846227 0.000000 0.000000 0.000000 - 11 Bq 0.264210 -1.297189 5.382786 0.000000 0.000000 0.000000 - 12 Bq 1.527743 -2.567640 5.627722 0.000000 0.000000 0.000000 - 13 Bq 0.060392 0.105121 6.506415 0.000000 0.000000 0.000000 - 14 Bq -5.312606 0.789596 0.667201 0.000000 0.000000 0.000000 - 15 Bq -5.571000 1.218596 2.404943 0.000000 0.000000 0.000000 - 16 Bq -5.952663 1.765986 -0.713938 0.000000 0.000000 0.000000 - 17 Bq 0.350929 5.197203 0.535655 0.000000 0.000000 0.000000 - 18 Bq 0.586929 5.394895 2.317727 0.000000 0.000000 0.000000 - 19 Bq -0.219474 6.449243 -0.638053 0.000000 0.000000 0.000000 - 20 Bq -3.774497 -4.371631 -6.842807 -0.004110 -0.004839 -0.007731 - 21 Bq -4.578566 -5.982497 -7.416958 0.001538 0.002033 0.002578 - 22 Bq -5.112994 -3.169295 -6.264986 0.003061 0.001943 0.003908 - 23 Bq -5.981662 5.091699 4.613344 -0.007120 0.005955 0.005160 - 24 Bq -6.379032 6.929276 4.422364 0.002519 -0.002701 -0.001637 - 25 Bq -7.133190 4.327798 5.902337 0.002994 -0.001780 -0.002361 - 26 Bq 3.741431 4.065219 4.909546 0.008615 0.009189 0.010697 - 27 Bq 3.884027 5.898064 4.472039 -0.003031 -0.004547 -0.003282 - 28 Bq 5.053164 3.619414 6.194722 -0.003426 -0.002401 -0.004020 + 1 K -1.301923 -0.625129 0.804097 -0.004111 0.000415 0.000100 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.3654671393163748 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -23602,53 +20486,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 28 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00360975 0.04199222 0.14361773 - 2 Bq 0.0000 -0.25621227 -2.75382015 -0.51406440 - 3 Bq 0.0000 -0.66312851 -3.24583292 0.19881122 - 4 Bq 0.0000 -0.42564011 -2.93091343 -1.43914882 - 5 Bq 0.0000 2.74299748 -0.02760385 -0.03462992 - 6 Bq 0.0000 3.28184695 -0.21205105 0.73444064 - 7 Bq 0.0000 3.01894348 -0.19821385 -0.93496043 - 8 Bq 0.0000 -0.16024455 0.53061732 -2.66847446 - 9 Bq 0.0000 0.45912076 1.15668089 -3.04301425 - 10 Bq 0.0000 -0.97933894 0.27434032 -3.09186020 - 11 Bq 0.0000 0.14005932 -0.68751930 2.85251899 - 12 Bq 0.0000 0.80891913 -1.36074803 2.97596400 - 13 Bq 0.0000 0.03011632 0.05795158 3.44246365 - 14 Bq 0.0000 -2.81500769 0.41804244 0.35301969 - 15 Bq 0.0000 -2.94558550 0.64216735 1.27419638 - 16 Bq 0.0000 -3.14851123 0.93317817 -0.38132326 - 17 Bq 0.0000 0.18330206 2.75378707 0.28179938 - 18 Bq 0.0000 0.31191032 2.85056524 1.22516726 - 19 Bq 0.0000 -0.11707602 3.41351573 -0.34300468 - 20 Bq -0.8476 -1.99818477 -2.31496713 -3.62059203 - 21 Bq 0.4238 -2.42719510 -3.16482534 -3.92668217 - 22 Bq 0.4238 -2.70395611 -1.67607393 -3.31448373 - 23 Bq -0.8476 -3.16499203 2.69483306 2.44014498 - 24 Bq 0.4238 -3.38132437 3.66542851 2.33457597 - 25 Bq 0.4238 -3.76589151 2.29199518 3.13053723 - 26 Bq -0.8476 1.97896762 2.14931702 2.59703472 - 27 Bq 0.4238 2.05529233 3.11917729 2.36563547 - 28 Bq 0.4238 2.67276867 1.91274832 3.27723714 + 1 K 19.0000 -0.69270453 -0.31624863 0.42629148 Atomic Mass ----------- @@ -23656,74 +20513,55 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6341696724 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1296072068 1.5077219259 5.1565649976 + -24.8714133557 -11.3548419162 15.3059077921 - Forming initial guess at 42.7s + Forming initial guess at 42.6s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3646823535302062 - Starting SCF solution at 42.7s + Starting SCF solution at 42.6s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3646823535302062 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3646823535302062 Final RHF results ------------------ - Total SCF energy = -593.042727891603 - One-electron energy = -811.885214259270 - Two-electron energy = 219.476656040101 - Nuclear repulsion energy = -0.634169672433 + Total SCF energy = -593.028537837338 + One-electron energy = -812.140667005320 + Two-electron energy = 219.476811521512 + Nuclear repulsion energy = -0.364682353530 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3646823535302062 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00360975 0.04199222 0.14361773 - 2 Bq 0.0000 -0.25621227 -2.75382015 -0.51406440 - 3 Bq 0.0000 -0.66312851 -3.24583292 0.19881122 - 4 Bq 0.0000 -0.42564011 -2.93091343 -1.43914882 - 5 Bq 0.0000 2.74299748 -0.02760385 -0.03462992 - 6 Bq 0.0000 3.28184695 -0.21205105 0.73444064 - 7 Bq 0.0000 3.01894348 -0.19821385 -0.93496043 - 8 Bq 0.0000 -0.16024455 0.53061732 -2.66847446 - 9 Bq 0.0000 0.45912076 1.15668089 -3.04301425 - 10 Bq 0.0000 -0.97933894 0.27434032 -3.09186020 - 11 Bq 0.0000 0.14005932 -0.68751930 2.85251899 - 12 Bq 0.0000 0.80891913 -1.36074803 2.97596400 - 13 Bq 0.0000 0.03011632 0.05795158 3.44246365 - 14 Bq 0.0000 -2.81500769 0.41804244 0.35301969 - 15 Bq 0.0000 -2.94558550 0.64216735 1.27419638 - 16 Bq 0.0000 -3.14851123 0.93317817 -0.38132326 - 17 Bq 0.0000 0.18330206 2.75378707 0.28179938 - 18 Bq 0.0000 0.31191032 2.85056524 1.22516726 - 19 Bq 0.0000 -0.11707602 3.41351573 -0.34300468 - 20 Bq -0.8476 -1.99818477 -2.31496713 -3.62059203 - 21 Bq 0.4238 -2.42719510 -3.16482534 -3.92668217 - 22 Bq 0.4238 -2.70395611 -1.67607393 -3.31448373 - 23 Bq -0.8476 -3.16499203 2.69483306 2.44014498 - 24 Bq 0.4238 -3.38132437 3.66542851 2.33457597 - 25 Bq 0.4238 -3.76589151 2.29199518 3.13053723 - 26 Bq -0.8476 1.97896762 2.14931702 2.59703472 - 27 Bq 0.4238 2.05529233 3.11917729 2.36563547 - 28 Bq 0.4238 2.67276867 1.91274832 3.27723714 + 1 K 19.0000 -0.69270453 -0.31624863 0.42629148 Atomic Mass ----------- @@ -23731,13 +20569,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6341696724 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1296072068 1.5077219259 5.1565649976 + -24.8714133557 -11.3548419162 15.3059077921 @@ -23745,41 +20583,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.006821 0.079354 0.271398 -0.001047 -0.002860 -0.003323 - 2 Bq -0.484171 -5.203966 -0.971441 0.000000 0.000000 0.000000 - 3 Bq -1.253131 -6.133735 0.375699 0.000000 0.000000 0.000000 - 4 Bq -0.804343 -5.538623 -2.719597 0.000000 0.000000 0.000000 - 5 Bq 5.183514 -0.052164 -0.065441 0.000000 0.000000 0.000000 - 6 Bq 6.201791 -0.400718 1.387892 0.000000 0.000000 0.000000 - 7 Bq 5.704976 -0.374570 -1.766819 0.000000 0.000000 0.000000 - 8 Bq -0.302818 1.002721 -5.042686 0.000000 0.000000 0.000000 - 9 Bq 0.867612 2.185810 -5.750463 0.000000 0.000000 0.000000 - 10 Bq -1.850682 0.518428 -5.842769 0.000000 0.000000 0.000000 - 11 Bq 0.264674 -1.299223 5.390479 0.000000 0.000000 0.000000 - 12 Bq 1.528636 -2.571441 5.623757 0.000000 0.000000 0.000000 - 13 Bq 0.056912 0.109513 6.505313 0.000000 0.000000 0.000000 - 14 Bq -5.319593 0.789986 0.667110 0.000000 0.000000 0.000000 - 15 Bq -5.566349 1.213520 2.407882 0.000000 0.000000 0.000000 - 16 Bq -5.949824 1.763451 -0.720596 0.000000 0.000000 0.000000 - 17 Bq 0.346391 5.203903 0.532524 0.000000 0.000000 0.000000 - 18 Bq 0.589425 5.386787 2.315230 0.000000 0.000000 0.000000 - 19 Bq -0.221242 6.450609 -0.648185 0.000000 0.000000 0.000000 - 20 Bq -3.776022 -4.374654 -6.841927 -0.004106 -0.004836 -0.007722 - 21 Bq -4.586734 -5.980653 -7.420353 0.001537 0.002028 0.002574 - 22 Bq -5.109736 -3.167320 -6.263466 0.003061 0.001943 0.003910 - 23 Bq -5.980968 5.092496 4.611205 -0.007126 0.005960 0.005158 - 24 Bq -6.389777 6.926656 4.411709 0.002524 -0.002700 -0.001632 - 25 Bq -7.116503 4.331243 5.915858 0.002991 -0.001784 -0.002368 - 26 Bq 3.739707 4.061620 4.907684 0.008634 0.009205 0.010716 - 27 Bq 3.883939 5.894390 4.470403 -0.003037 -0.004553 -0.003286 - 28 Bq 5.050800 3.614570 6.193080 -0.003433 -0.002404 -0.004028 + 1 K -1.309022 -0.597623 0.805574 -0.004133 0.000447 0.000083 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.3646823535302062 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -23790,53 +20598,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 28 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00402818 0.04242964 0.14523929 - 2 Bq 0.0000 -0.25610285 -2.75666683 -0.51466547 - 3 Bq 0.0000 -0.66587942 -3.24852656 0.19667566 - 4 Bq 0.0000 -0.42875343 -2.93408581 -1.43909139 - 5 Bq 0.0000 2.74616824 -0.02441299 -0.03395257 - 6 Bq 0.0000 3.28557153 -0.21444608 0.73336780 - 7 Bq 0.0000 3.02195023 -0.20027755 -0.93332176 - 8 Bq 0.0000 -0.16097376 0.53222894 -2.66980515 - 9 Bq 0.0000 0.45737746 1.15777831 -3.04687117 - 10 Bq 0.0000 -0.97907000 0.27656412 -3.09548464 - 11 Bq 0.0000 0.13983387 -0.68867918 2.85606548 - 12 Bq 0.0000 0.81143428 -1.35914072 2.97969088 - 13 Bq 0.0000 0.03375417 0.05763623 3.44564957 - 14 Bq 0.0000 -2.81834672 0.41756538 0.35279478 - 15 Bq 0.0000 -2.94696268 0.64553276 1.27330433 - 16 Bq 0.0000 -3.14992302 0.93656368 -0.37969885 - 17 Bq 0.0000 0.18104823 2.75650006 0.27972696 - 18 Bq 0.0000 0.31054118 2.85475544 1.22282108 - 19 Bq 0.0000 -0.11856188 3.41995491 -0.34148994 - 20 Bq -0.8476 -1.99901204 -2.31661124 -3.62011638 - 21 Bq 0.4238 -2.43156499 -3.16382961 -3.92853005 - 22 Bq 0.4238 -2.70221199 -1.67505577 -3.31365853 - 23 Bq -0.8476 -3.16460729 2.69526504 2.43900304 - 24 Bq 0.4238 -3.38713620 3.66395145 2.32887793 - 25 Bq 0.4238 -3.75695478 2.29393563 3.13761534 - 26 Bq -0.8476 1.97802984 2.14736836 2.59602388 - 27 Bq 0.4238 2.05522639 3.11719043 2.36475378 - 28 Bq 0.4238 2.67148638 1.91013179 3.27634500 + 1 K 19.0000 -0.69356076 -0.30260879 0.42696568 Atomic Mass ----------- @@ -23844,74 +20625,169 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6345189510 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1446308034 1.5234276374 5.2147868946 + -24.9021559268 -10.8651061233 15.3301146740 + + + + Forming initial guess at 42.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3643266625614062 + + Starting SCF solution at 42.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3643266625614062 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3643266625614062 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3643266625614062 + + + Final RHF results + ------------------ + + Total SCF energy = -593.028519185695 + One-electron energy = -812.141002983277 + Two-electron energy = 219.476810460143 + Nuclear repulsion energy = -0.364326662561 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3643266625614062 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.69356076 -0.30260879 0.42696568 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -24.9021559268 -10.8651061233 15.3301146740 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.310640 -0.571848 0.806848 -0.004156 0.000473 0.000067 + + Bq nuclear interaction energy = -0.3643266625614062 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.69130587 -0.28994730 0.42753567 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -24.8211948635 -10.4104978970 15.3505801694 Forming initial guess at 43.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3644420207587827 Starting SCF solution at 43.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3644420207587827 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3644420207587827 Final RHF results ------------------ - Total SCF energy = -593.042746388825 - One-electron energy = -811.884869150379 - Two-electron energy = 219.476641712589 - Nuclear repulsion energy = -0.634518951035 + Total SCF energy = -593.028525337476 + One-electron energy = -812.140893776871 + Two-electron energy = 219.476810460154 + Nuclear repulsion energy = -0.364442020759 - Time for solution = 0.2s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3644420207587827 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00402818 0.04242964 0.14523929 - 2 Bq 0.0000 -0.25610285 -2.75666683 -0.51466547 - 3 Bq 0.0000 -0.66587942 -3.24852656 0.19667566 - 4 Bq 0.0000 -0.42875343 -2.93408581 -1.43909139 - 5 Bq 0.0000 2.74616824 -0.02441299 -0.03395257 - 6 Bq 0.0000 3.28557153 -0.21444608 0.73336780 - 7 Bq 0.0000 3.02195023 -0.20027755 -0.93332176 - 8 Bq 0.0000 -0.16097376 0.53222894 -2.66980515 - 9 Bq 0.0000 0.45737746 1.15777831 -3.04687117 - 10 Bq 0.0000 -0.97907000 0.27656412 -3.09548464 - 11 Bq 0.0000 0.13983387 -0.68867918 2.85606548 - 12 Bq 0.0000 0.81143428 -1.35914072 2.97969088 - 13 Bq 0.0000 0.03375417 0.05763623 3.44564957 - 14 Bq 0.0000 -2.81834672 0.41756538 0.35279478 - 15 Bq 0.0000 -2.94696268 0.64553276 1.27330433 - 16 Bq 0.0000 -3.14992302 0.93656368 -0.37969885 - 17 Bq 0.0000 0.18104823 2.75650006 0.27972696 - 18 Bq 0.0000 0.31054118 2.85475544 1.22282108 - 19 Bq 0.0000 -0.11856188 3.41995491 -0.34148994 - 20 Bq -0.8476 -1.99901204 -2.31661124 -3.62011638 - 21 Bq 0.4238 -2.43156499 -3.16382961 -3.92853005 - 22 Bq 0.4238 -2.70221199 -1.67505577 -3.31365853 - 23 Bq -0.8476 -3.16460729 2.69526504 2.43900304 - 24 Bq 0.4238 -3.38713620 3.66395145 2.32887793 - 25 Bq 0.4238 -3.75695478 2.29393563 3.13761534 - 26 Bq -0.8476 1.97802984 2.14736836 2.59602388 - 27 Bq 0.4238 2.05522639 3.11719043 2.36475378 - 28 Bq 0.4238 2.67148638 1.91013179 3.27634500 + 1 K 19.0000 -0.69130587 -0.28994730 0.42753567 Atomic Mass ----------- @@ -23919,13 +20795,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6345189510 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1446308034 1.5234276374 5.2147868946 + -24.8211948635 -10.4104978970 15.3505801694 @@ -23933,41 +20809,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.007612 0.080180 0.274462 -0.001052 -0.002868 -0.003335 - 2 Bq -0.483964 -5.209345 -0.972577 0.000000 0.000000 0.000000 - 3 Bq -1.258330 -6.138825 0.371663 0.000000 0.000000 0.000000 - 4 Bq -0.810226 -5.544618 -2.719488 0.000000 0.000000 0.000000 - 5 Bq 5.189505 -0.046134 -0.064161 0.000000 0.000000 0.000000 - 6 Bq 6.208830 -0.405244 1.385864 0.000000 0.000000 0.000000 - 7 Bq 5.710658 -0.378470 -1.763722 0.000000 0.000000 0.000000 - 8 Bq -0.304196 1.005767 -5.045200 0.000000 0.000000 0.000000 - 9 Bq 0.864318 2.187884 -5.757752 0.000000 0.000000 0.000000 - 10 Bq -1.850174 0.522630 -5.849618 0.000000 0.000000 0.000000 - 11 Bq 0.264248 -1.301415 5.397181 0.000000 0.000000 0.000000 - 12 Bq 1.533388 -2.568404 5.630799 0.000000 0.000000 0.000000 - 13 Bq 0.063786 0.108917 6.511334 0.000000 0.000000 0.000000 - 14 Bq -5.325903 0.789084 0.666685 0.000000 0.000000 0.000000 - 15 Bq -5.568952 1.219880 2.406196 0.000000 0.000000 0.000000 - 16 Bq -5.952491 1.769849 -0.717527 0.000000 0.000000 0.000000 - 17 Bq 0.342132 5.209030 0.528607 0.000000 0.000000 0.000000 - 18 Bq 0.586838 5.394706 2.310797 0.000000 0.000000 0.000000 - 19 Bq -0.224049 6.462778 -0.645322 0.000000 0.000000 0.000000 - 20 Bq -3.777585 -4.377760 -6.841028 -0.004103 -0.004833 -0.007713 - 21 Bq -4.594992 -5.978771 -7.423845 0.001537 0.002024 0.002571 - 22 Bq -5.106440 -3.165396 -6.261907 0.003060 0.001943 0.003912 - 23 Bq -5.980241 5.093312 4.609047 -0.007132 0.005965 0.005156 - 24 Bq -6.400759 6.923864 4.400941 0.002529 -0.002699 -0.001627 - 25 Bq -7.099615 4.334910 5.929233 0.002988 -0.001787 -0.002376 - 26 Bq 3.737934 4.057938 4.905774 0.008654 0.009222 0.010737 - 27 Bq 3.883815 5.890636 4.468737 -0.003043 -0.004560 -0.003290 - 28 Bq 5.048377 3.609626 6.191394 -0.003440 -0.002406 -0.004035 + 1 K -1.306379 -0.547921 0.807925 -0.004178 0.000492 0.000053 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.3644420207587827 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -23978,53 +20824,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 28 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00445600 0.04288174 0.14690076 - 2 Bq 0.0000 -0.25550962 -2.75901422 -0.51510207 - 3 Bq 0.0000 -0.67198073 -3.25497228 0.18947330 - 4 Bq 0.0000 -0.43627527 -2.94241336 -1.43680567 - 5 Bq 0.0000 2.74869332 -0.02083587 -0.03314537 - 6 Bq 0.0000 3.29436647 -0.21936212 0.72756297 - 7 Bq 0.0000 3.03122357 -0.20492285 -0.92876674 - 8 Bq 0.0000 -0.16154810 0.53355875 -2.67047218 - 9 Bq 0.0000 0.45101431 1.15942541 -3.05635720 - 10 Bq 0.0000 -0.97692313 0.28332255 -3.10451643 - 11 Bq 0.0000 0.13913898 -0.68992491 2.85909758 - 12 Bq 0.0000 0.81596892 -1.35387414 2.98918095 - 13 Bq 0.0000 0.04287449 0.05467275 3.45252531 - 14 Bq 0.0000 -2.82133863 0.41640885 0.35239403 - 15 Bq 0.0000 -2.95210222 0.65492754 1.26992264 - 16 Bq 0.0000 -3.15416111 0.94463625 -0.37290178 - 17 Bq 0.0000 0.17893502 2.75839305 0.27723801 - 18 Bq 0.0000 0.30651469 2.86737761 1.21941361 - 19 Bq 0.0000 -0.12052710 3.43198022 -0.33305025 - 20 Bq -0.8476 -1.99986005 -2.31830073 -3.61963057 - 21 Bq 0.4238 -2.43597747 -3.16281516 -3.93043115 - 22 Bq 0.4238 -2.70045130 -1.67406914 -3.31281214 - 23 Bq -0.8476 -3.16420487 2.69570763 2.43785050 - 24 Bq 0.4238 -3.39306667 3.66238297 2.32312885 - 25 Bq 0.4238 -3.74791668 2.29599619 3.14461163 - 26 Bq -0.8476 1.97706593 2.14537485 2.59498703 - 27 Bq 0.4238 2.05513923 3.11515973 2.36385532 - 28 Bq 0.4238 2.67017268 1.90746199 3.27542843 + 1 K 19.0000 -0.68579856 -0.27829563 0.42799958 Atomic Mass ----------- @@ -24032,74 +20851,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6348798428 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1599916413 1.5396601307 5.2744416505 + -24.6234557036 -9.9921471482 15.3672365782 - Forming initial guess at 43.3s + Forming initial guess at 43.2s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3650597015791738 - Starting SCF solution at 43.3s + Starting SCF solution at 43.2s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3650597015791738 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3650597015791738 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3650597015791738 Final RHF results ------------------ - Total SCF energy = -593.042765500155 - One-electron energy = -811.884527369958 - Two-electron energy = 219.476641712586 - Nuclear repulsion energy = -0.634879842783 + Total SCF energy = -593.028557944306 + One-electron energy = -812.140305188350 + Two-electron energy = 219.476806945623 + Nuclear repulsion energy = -0.365059701579 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3650597015791738 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00445600 0.04288174 0.14690076 - 2 Bq 0.0000 -0.25550962 -2.75901422 -0.51510207 - 3 Bq 0.0000 -0.67198073 -3.25497228 0.18947330 - 4 Bq 0.0000 -0.43627527 -2.94241336 -1.43680567 - 5 Bq 0.0000 2.74869332 -0.02083587 -0.03314537 - 6 Bq 0.0000 3.29436647 -0.21936212 0.72756297 - 7 Bq 0.0000 3.03122357 -0.20492285 -0.92876674 - 8 Bq 0.0000 -0.16154810 0.53355875 -2.67047218 - 9 Bq 0.0000 0.45101431 1.15942541 -3.05635720 - 10 Bq 0.0000 -0.97692313 0.28332255 -3.10451643 - 11 Bq 0.0000 0.13913898 -0.68992491 2.85909758 - 12 Bq 0.0000 0.81596892 -1.35387414 2.98918095 - 13 Bq 0.0000 0.04287449 0.05467275 3.45252531 - 14 Bq 0.0000 -2.82133863 0.41640885 0.35239403 - 15 Bq 0.0000 -2.95210222 0.65492754 1.26992264 - 16 Bq 0.0000 -3.15416111 0.94463625 -0.37290178 - 17 Bq 0.0000 0.17893502 2.75839305 0.27723801 - 18 Bq 0.0000 0.30651469 2.86737761 1.21941361 - 19 Bq 0.0000 -0.12052710 3.43198022 -0.33305025 - 20 Bq -0.8476 -1.99986005 -2.31830073 -3.61963057 - 21 Bq 0.4238 -2.43597747 -3.16281516 -3.93043115 - 22 Bq 0.4238 -2.70045130 -1.67406914 -3.31281214 - 23 Bq -0.8476 -3.16420487 2.69570763 2.43785050 - 24 Bq 0.4238 -3.39306667 3.66238297 2.32312885 - 25 Bq 0.4238 -3.74791668 2.29599619 3.14461163 - 26 Bq -0.8476 1.97706593 2.14537485 2.59498703 - 27 Bq 0.4238 2.05513923 3.11515973 2.36385532 - 28 Bq 0.4238 2.67017268 1.90746199 3.27542843 + 1 K 19.0000 -0.68579856 -0.27829563 0.42799958 Atomic Mass ----------- @@ -24107,13 +20909,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6348798428 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1599916413 1.5396601307 5.2744416505 + -24.6234557036 -9.9921471482 15.3672365782 @@ -24121,41 +20923,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.008421 0.081035 0.277602 -0.001058 -0.002876 -0.003348 - 2 Bq -0.482843 -5.213781 -0.973402 0.000000 0.000000 0.000000 - 3 Bq -1.269859 -6.151006 0.358053 0.000000 0.000000 0.000000 - 4 Bq -0.824441 -5.560355 -2.715169 0.000000 0.000000 0.000000 - 5 Bq 5.194277 -0.039374 -0.062636 0.000000 0.000000 0.000000 - 6 Bq 6.225450 -0.414534 1.374895 0.000000 0.000000 0.000000 - 7 Bq 5.728182 -0.387248 -1.755115 0.000000 0.000000 0.000000 - 8 Bq -0.305282 1.008280 -5.046461 0.000000 0.000000 0.000000 - 9 Bq 0.852293 2.190996 -5.775678 0.000000 0.000000 0.000000 - 10 Bq -1.846117 0.535402 -5.866685 0.000000 0.000000 0.000000 - 11 Bq 0.262935 -1.303769 5.402911 0.000000 0.000000 0.000000 - 12 Bq 1.541958 -2.558451 5.648733 0.000000 0.000000 0.000000 - 13 Bq 0.081021 0.103317 6.524327 0.000000 0.000000 0.000000 - 14 Bq -5.331557 0.786899 0.665928 0.000000 0.000000 0.000000 - 15 Bq -5.578664 1.237634 2.399806 0.000000 0.000000 0.000000 - 16 Bq -5.960500 1.785104 -0.704682 0.000000 0.000000 0.000000 - 17 Bq 0.338138 5.212607 0.523904 0.000000 0.000000 0.000000 - 18 Bq 0.579229 5.418558 2.304358 0.000000 0.000000 0.000000 - 19 Bq -0.227763 6.485502 -0.629374 0.000000 0.000000 0.000000 - 20 Bq -3.779188 -4.380953 -6.840110 -0.004099 -0.004830 -0.007704 - 21 Bq -4.603330 -5.976854 -7.427438 0.001537 0.002019 0.002567 - 22 Bq -5.103113 -3.163532 -6.260307 0.003059 0.001943 0.003913 - 23 Bq -5.979480 5.094149 4.606869 -0.007138 0.005970 0.005154 - 24 Bq -6.411966 6.920900 4.390077 0.002535 -0.002698 -0.001621 - 25 Bq -7.082536 4.338804 5.942454 0.002986 -0.001791 -0.002383 - 26 Bq 3.736113 4.054171 4.903814 0.008675 0.009240 0.010758 - 27 Bq 3.883650 5.886798 4.467039 -0.003049 -0.004567 -0.003294 - 28 Bq 5.045895 3.604581 6.189662 -0.003447 -0.002409 -0.004043 + 1 K -1.295971 -0.525902 0.808802 -0.004201 0.000503 0.000040 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.3650597015791738 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -24166,53 +20938,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 28 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00489306 0.04334832 0.14860126 - 2 Bq 0.0000 -0.25446704 -2.76090488 -0.51538744 - 3 Bq 0.0000 -0.68115985 -3.26481642 0.17732855 - 4 Bq 0.0000 -0.44792809 -2.95553591 -1.43219745 - 5 Bq 0.0000 2.75063054 -0.01689330 -0.03221686 - 6 Bq 0.0000 3.30774851 -0.22664936 0.71709683 - 7 Bq 0.0000 3.04629313 -0.21200585 -0.92124089 - 8 Bq 0.0000 -0.16198077 0.53463129 -2.67052664 - 9 Bq 0.0000 0.44014910 1.16142106 -3.07105534 - 10 Bq 0.0000 -0.97279729 0.29440569 -3.11854142 - 11 Bq 0.0000 0.13800759 -0.69125325 2.86166069 - 12 Bq 0.0000 0.82226901 -1.34498197 3.00404789 - 13 Bq 0.0000 0.05720688 0.04905542 3.46271254 - 14 Bq 0.0000 -2.82401845 0.41462252 0.35182999 - 15 Bq 0.0000 -2.96070740 0.66996004 1.26395276 - 16 Bq 0.0000 -3.16092452 0.95699782 -0.36103208 - 17 Bq 0.0000 0.17694436 2.75953630 0.27435874 - 18 Bq 0.0000 0.29996516 2.88790662 1.21469699 - 19 Bq 0.0000 -0.12279143 3.44897204 -0.31782858 - 20 Bq -0.8476 -2.00072826 -2.32003457 -3.61913467 - 21 Bq 0.4238 -2.44042267 -3.16178444 -3.93238537 - 22 Bq 0.4238 -2.69867974 -1.67312001 -3.31194534 - 23 Bq -0.8476 -3.16378479 2.69616047 2.43668814 - 24 Bq 0.4238 -3.39910161 3.66072402 2.31734343 - 25 Bq 0.4238 -3.73879094 2.29817682 3.15151466 - 26 Bq -0.8476 1.97607618 2.14333765 2.59392470 - 27 Bq 0.4238 2.05502932 3.11308635 2.36294012 - 28 Bq 0.4238 2.66882894 1.90474154 3.27448734 + 1 K 19.0000 -0.67698230 -0.26765115 0.42834881 Atomic Mass ----------- @@ -24220,74 +20965,55 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6352533174 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1756841758 1.5564123654 5.3354977509 + -24.3069099516 -9.6099593844 15.3797757664 - Forming initial guess at 43.6s + Forming initial guess at 43.4s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3661973696151607 - Starting SCF solution at 43.6s + Starting SCF solution at 43.4s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3661973696151607 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3661973696151607 Final RHF results ------------------ - Total SCF energy = -593.042785277717 - One-electron energy = -811.884173672865 - Two-electron energy = 219.476641712586 - Nuclear repulsion energy = -0.635253317438 + Total SCF energy = -593.028617933972 + One-electron energy = -812.139227509969 + Two-electron energy = 219.476806945612 + Nuclear repulsion energy = -0.366197369615 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3661973696151607 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00489306 0.04334832 0.14860126 - 2 Bq 0.0000 -0.25446704 -2.76090488 -0.51538744 - 3 Bq 0.0000 -0.68115985 -3.26481642 0.17732855 - 4 Bq 0.0000 -0.44792809 -2.95553591 -1.43219745 - 5 Bq 0.0000 2.75063054 -0.01689330 -0.03221686 - 6 Bq 0.0000 3.30774851 -0.22664936 0.71709683 - 7 Bq 0.0000 3.04629313 -0.21200585 -0.92124089 - 8 Bq 0.0000 -0.16198077 0.53463129 -2.67052664 - 9 Bq 0.0000 0.44014910 1.16142106 -3.07105534 - 10 Bq 0.0000 -0.97279729 0.29440569 -3.11854142 - 11 Bq 0.0000 0.13800759 -0.69125325 2.86166069 - 12 Bq 0.0000 0.82226901 -1.34498197 3.00404789 - 13 Bq 0.0000 0.05720688 0.04905542 3.46271254 - 14 Bq 0.0000 -2.82401845 0.41462252 0.35182999 - 15 Bq 0.0000 -2.96070740 0.66996004 1.26395276 - 16 Bq 0.0000 -3.16092452 0.95699782 -0.36103208 - 17 Bq 0.0000 0.17694436 2.75953630 0.27435874 - 18 Bq 0.0000 0.29996516 2.88790662 1.21469699 - 19 Bq 0.0000 -0.12279143 3.44897204 -0.31782858 - 20 Bq -0.8476 -2.00072826 -2.32003457 -3.61913467 - 21 Bq 0.4238 -2.44042267 -3.16178444 -3.93238537 - 22 Bq 0.4238 -2.69867974 -1.67312001 -3.31194534 - 23 Bq -0.8476 -3.16378479 2.69616047 2.43668814 - 24 Bq 0.4238 -3.39910161 3.66072402 2.31734343 - 25 Bq 0.4238 -3.73879094 2.29817682 3.15151466 - 26 Bq -0.8476 1.97607618 2.14333765 2.59392470 - 27 Bq 0.4238 2.05502932 3.11308635 2.36294012 - 28 Bq 0.4238 2.66882894 1.90474154 3.27448734 + 1 K 19.0000 -0.67698230 -0.26765115 0.42834881 Atomic Mass ----------- @@ -24295,13 +21021,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6352533174 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1756841758 1.5564123654 5.3354977509 + -24.3069099516 -9.6099593844 15.3797757664 @@ -24309,41 +21035,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.009247 0.081916 0.280816 -0.001063 -0.002885 -0.003361 - 2 Bq -0.480873 -5.217354 -0.973941 0.000000 0.000000 0.000000 - 3 Bq -1.287205 -6.169608 0.335102 0.000000 0.000000 0.000000 - 4 Bq -0.846461 -5.585153 -2.706461 0.000000 0.000000 0.000000 - 5 Bq 5.197938 -0.031924 -0.060881 0.000000 0.000000 0.000000 - 6 Bq 6.250738 -0.428305 1.355117 0.000000 0.000000 0.000000 - 7 Bq 5.756659 -0.400633 -1.740893 0.000000 0.000000 0.000000 - 8 Bq -0.306099 1.010307 -5.046564 0.000000 0.000000 0.000000 - 9 Bq 0.831761 2.194768 -5.803453 0.000000 0.000000 0.000000 - 10 Bq -1.838320 0.556346 -5.893189 0.000000 0.000000 0.000000 - 11 Bq 0.260797 -1.306279 5.407755 0.000000 0.000000 0.000000 - 12 Bq 1.553863 -2.541647 5.676827 0.000000 0.000000 0.000000 - 13 Bq 0.108105 0.092701 6.543578 0.000000 0.000000 0.000000 - 14 Bq -5.336621 0.783523 0.664862 0.000000 0.000000 0.000000 - 15 Bq -5.594926 1.266041 2.388524 0.000000 0.000000 0.000000 - 16 Bq -5.973281 1.808464 -0.682252 0.000000 0.000000 0.000000 - 17 Bq 0.334376 5.214767 0.518463 0.000000 0.000000 0.000000 - 18 Bq 0.566852 5.457352 2.295444 0.000000 0.000000 0.000000 - 19 Bq -0.232042 6.517612 -0.600609 0.000000 0.000000 0.000000 - 20 Bq -3.780828 -4.384230 -6.839173 -0.004095 -0.004827 -0.007694 - 21 Bq -4.611730 -5.974906 -7.431131 0.001536 0.002014 0.002564 - 22 Bq -5.099765 -3.161738 -6.258669 0.003058 0.001942 0.003915 - 23 Bq -5.978686 5.095005 4.604673 -0.007144 0.005975 0.005152 - 24 Bq -6.423371 6.917765 4.379144 0.002540 -0.002697 -0.001616 - 25 Bq -7.065290 4.342924 5.955499 0.002983 -0.001795 -0.002390 - 26 Bq 3.734243 4.050321 4.901807 0.008695 0.009257 0.010779 - 27 Bq 3.883442 5.882880 4.465309 -0.003056 -0.004574 -0.003298 - 28 Bq 5.043355 3.599440 6.187884 -0.003454 -0.002411 -0.004051 + 1 K -1.279311 -0.505787 0.809462 -0.004224 0.000507 0.000027 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.3661973696151607 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -24354,53 +21050,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 28 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00533886 0.04382878 0.15033878 - 2 Bq 0.0000 -0.25304045 -2.76241318 -0.51554536 - 3 Bq 0.0000 -0.69291076 -3.27745346 0.16054389 - 4 Bq 0.0000 -0.46317453 -2.97280647 -1.42517569 - 5 Bq 0.0000 2.75207901 -0.01263076 -0.03118336 - 6 Bq 0.0000 3.32490334 -0.23597978 0.70219005 - 7 Bq 0.0000 3.06632892 -0.22120339 -0.91072497 - 8 Bq 0.0000 -0.16229485 0.53548922 -2.67006190 - 9 Bq 0.0000 0.42506074 1.16345805 -3.09020189 - 10 Bq 0.0000 -0.96658650 0.30940171 -3.13680420 - 11 Bq 0.0000 0.13650270 -0.69265549 2.86383347 - 12 Bq 0.0000 0.82988409 -1.33261465 3.02359447 - 13 Bq 0.0000 0.07619783 0.04081970 3.47557398 - 14 Bq 0.0000 -2.82644303 0.41229948 0.35112606 - 15 Bq 0.0000 -2.97227869 0.68987947 1.25529993 - 16 Bq 0.0000 -3.16973100 0.97292184 -0.34436293 - 17 Bq 0.0000 0.17504847 2.76005460 0.27114115 - 18 Bq 0.0000 0.29113554 2.91534795 1.20829475 - 19 Bq 0.0000 -0.12509983 3.46988306 -0.29622429 - 20 Bq -0.8476 -2.00161558 -2.32181050 -3.61862904 - 21 Bq 0.4238 -2.44488750 -3.16074096 -3.93439115 - 22 Bq 0.4238 -2.69690453 -1.67221503 -3.31105951 - 23 Bq -0.8476 -3.16334738 2.69662287 2.43551743 - 24 Bq 0.4238 -3.40522193 3.65897746 2.31154017 - 25 Bq 0.4238 -3.72959733 2.30047538 3.15830935 - 26 Bq -0.8476 1.97506184 2.14125975 2.59283750 - 27 Bq 0.4238 2.05489922 3.11097570 2.36201940 - 28 Bq 0.4238 2.66745216 1.90196642 3.27352417 + 1 K 19.0000 -0.66489296 -0.25797745 0.42856744 Atomic Mass ----------- @@ -24408,74 +21077,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6356412046 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1916906345 1.5736633816 5.3978827936 + -23.8728444814 -9.2626272940 15.3876256037 - Forming initial guess at 43.9s + Forming initial guess at 43.8s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3678574193711417 - Starting SCF solution at 43.9s + Starting SCF solution at 43.8s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3678574193711417 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3678574193711417 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3678574193711417 Final RHF results ------------------ - Total SCF energy = -593.042805819375 - One-electron energy = -811.883800569846 - Two-electron energy = 219.476635955071 - Nuclear repulsion energy = -0.635641204600 + Total SCF energy = -593.028705435886 + One-electron energy = -812.137649519883 + Two-electron energy = 219.476801503368 + Nuclear repulsion energy = -0.367857419371 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3678574193711417 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00533886 0.04382878 0.15033878 - 2 Bq 0.0000 -0.25304045 -2.76241318 -0.51554536 - 3 Bq 0.0000 -0.69291076 -3.27745346 0.16054389 - 4 Bq 0.0000 -0.46317453 -2.97280647 -1.42517569 - 5 Bq 0.0000 2.75207901 -0.01263076 -0.03118336 - 6 Bq 0.0000 3.32490334 -0.23597978 0.70219005 - 7 Bq 0.0000 3.06632892 -0.22120339 -0.91072497 - 8 Bq 0.0000 -0.16229485 0.53548922 -2.67006190 - 9 Bq 0.0000 0.42506074 1.16345805 -3.09020189 - 10 Bq 0.0000 -0.96658650 0.30940171 -3.13680420 - 11 Bq 0.0000 0.13650270 -0.69265549 2.86383347 - 12 Bq 0.0000 0.82988409 -1.33261465 3.02359447 - 13 Bq 0.0000 0.07619783 0.04081970 3.47557398 - 14 Bq 0.0000 -2.82644303 0.41229948 0.35112606 - 15 Bq 0.0000 -2.97227869 0.68987947 1.25529993 - 16 Bq 0.0000 -3.16973100 0.97292184 -0.34436293 - 17 Bq 0.0000 0.17504847 2.76005460 0.27114115 - 18 Bq 0.0000 0.29113554 2.91534795 1.20829475 - 19 Bq 0.0000 -0.12509983 3.46988306 -0.29622429 - 20 Bq -0.8476 -2.00161558 -2.32181050 -3.61862904 - 21 Bq 0.4238 -2.44488750 -3.16074096 -3.93439115 - 22 Bq 0.4238 -2.69690453 -1.67221503 -3.31105951 - 23 Bq -0.8476 -3.16334738 2.69662287 2.43551743 - 24 Bq 0.4238 -3.40522193 3.65897746 2.31154017 - 25 Bq 0.4238 -3.72959733 2.30047538 3.15830935 - 26 Bq -0.8476 1.97506184 2.14125975 2.59283750 - 27 Bq 0.4238 2.05489922 3.11097570 2.36201940 - 28 Bq 0.4238 2.66745216 1.90196642 3.27352417 + 1 K 19.0000 -0.66489296 -0.25797745 0.42856744 Atomic Mass ----------- @@ -24483,13 +21135,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6356412046 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1916906345 1.5736633816 5.3978827936 + -23.8728444814 -9.2626272940 15.3876256037 @@ -24497,41 +21149,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.010089 0.082824 0.284099 -0.001069 -0.002894 -0.003375 - 2 Bq -0.478177 -5.220204 -0.974239 0.000000 0.000000 0.000000 - 3 Bq -1.309411 -6.193489 0.303384 0.000000 0.000000 0.000000 - 4 Bq -0.875273 -5.617790 -2.693192 0.000000 0.000000 0.000000 - 5 Bq 5.200675 -0.023869 -0.058928 0.000000 0.000000 0.000000 - 6 Bq 6.283156 -0.445937 1.326947 0.000000 0.000000 0.000000 - 7 Bq 5.794521 -0.418014 -1.721021 0.000000 0.000000 0.000000 - 8 Bq -0.306693 1.011928 -5.045685 0.000000 0.000000 0.000000 - 9 Bq 0.803248 2.198617 -5.839635 0.000000 0.000000 0.000000 - 10 Bq -1.826584 0.584684 -5.927700 0.000000 0.000000 0.000000 - 11 Bq 0.257953 -1.308929 5.411861 0.000000 0.000000 0.000000 - 12 Bq 1.568254 -2.518277 5.713765 0.000000 0.000000 0.000000 - 13 Bq 0.143993 0.077138 6.567882 0.000000 0.000000 0.000000 - 14 Bq -5.341203 0.779133 0.663532 0.000000 0.000000 0.000000 - 15 Bq -5.616792 1.303683 2.372173 0.000000 0.000000 0.000000 - 16 Bq -5.989923 1.838556 -0.650752 0.000000 0.000000 0.000000 - 17 Bq 0.330794 5.215747 0.512382 0.000000 0.000000 0.000000 - 18 Bq 0.550166 5.509209 2.283346 0.000000 0.000000 0.000000 - 19 Bq -0.236404 6.557128 -0.559783 0.000000 0.000000 0.000000 - 20 Bq -3.782505 -4.387586 -6.838217 -0.004091 -0.004824 -0.007684 - 21 Bq -4.620167 -5.972934 -7.434921 0.001536 0.002009 0.002560 - 22 Bq -5.096411 -3.160028 -6.256995 0.003057 0.001942 0.003917 - 23 Bq -5.977860 5.095878 4.602461 -0.007151 0.005981 0.005151 - 24 Bq -6.434936 6.914465 4.368178 0.002545 -0.002696 -0.001611 - 25 Bq -7.047917 4.347268 5.968339 0.002980 -0.001799 -0.002398 - 26 Bq 3.732326 4.046394 4.899752 0.008717 0.009276 0.010801 - 27 Bq 3.883196 5.878892 4.463569 -0.003062 -0.004581 -0.003302 - 28 Bq 5.040754 3.594195 6.186064 -0.003462 -0.002414 -0.004059 + 1 K -1.256465 -0.487507 0.809875 -0.004246 0.000504 0.000015 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.3678574193711417 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -24542,53 +21164,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 28 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00579281 0.04432242 0.15211105 - 2 Bq 0.0000 -0.25132040 -2.76363952 -0.51560823 - 3 Bq 0.0000 -0.70654886 -3.29209644 0.13963936 - 4 Bq 0.0000 -0.48125572 -2.99333967 -1.41572854 - 5 Bq 0.0000 2.75317113 -0.00811355 -0.03006719 - 6 Bq 0.0000 3.34477561 -0.24687385 0.68326774 - 7 Bq 0.0000 3.09020904 -0.23203804 -0.89731126 - 8 Bq 0.0000 -0.16252142 0.53619005 -2.66920573 - 9 Bq 0.0000 0.40622484 1.16519025 -3.11275448 - 10 Bq 0.0000 -0.95825188 0.32769804 -3.15827947 - 11 Bq 0.0000 0.13471190 -0.69411852 2.86572195 - 12 Bq 0.0000 0.83823915 -1.31708520 3.04685994 - 13 Bq 0.0000 0.09902814 0.03009563 3.49029343 - 14 Bq 0.0000 -2.82868684 0.40956778 0.35031422 - 15 Bq 0.0000 -2.98615411 0.71363016 1.24395799 - 16 Bq 0.0000 -3.17997450 0.99143224 -0.32339175 - 17 Bq 0.0000 0.17321164 2.76011711 0.26765751 - 18 Bq 0.0000 0.28037964 2.94829520 1.19983409 - 19 Bq 0.0000 -0.12717553 3.49337157 -0.26895635 - 20 Bq -0.8476 -2.00252074 -2.32362592 -3.61811406 - 21 Bq 0.4238 -2.44935808 -3.15968865 -3.93644647 - 22 Bq 0.4238 -2.69513346 -1.67136099 -3.31015613 - 23 Bq -0.8476 -3.16289308 2.69709403 2.43433990 - 24 Bq 0.4238 -3.41140689 3.65714740 2.30573810 - 25 Bq 0.4238 -3.72035664 2.30288855 3.16498100 - 26 Bq -0.8476 1.97402403 2.13914398 2.59172685 - 27 Bq 0.4238 2.05474752 3.10883062 2.36109390 - 28 Bq 0.4238 2.66604482 1.89914149 3.27253962 + 1 K 19.0000 -0.64965597 -0.24920763 0.42863228 Atomic Mass ----------- @@ -24596,74 +21191,55 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6360442646 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.2079896842 1.5913874904 5.4615159420 + -23.3257634849 -8.9477486675 15.3899537448 - Forming initial guess at 44.2s + Forming initial guess at 44.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3700270706332437 - Starting SCF solution at 44.2s + Starting SCF solution at 44.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3700270706332437 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3700270706332437 Final RHF results ------------------ - Total SCF energy = -593.042827162854 - One-electron energy = -811.883418853302 - Two-electron energy = 219.476635955072 - Nuclear repulsion energy = -0.636044264624 + Total SCF energy = -593.028819774089 + One-electron energy = -812.135594206822 + Two-electron energy = 219.476801503365 + Nuclear repulsion energy = -0.370027070633 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3700270706332437 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00579281 0.04432242 0.15211105 - 2 Bq 0.0000 -0.25132040 -2.76363952 -0.51560823 - 3 Bq 0.0000 -0.70654886 -3.29209644 0.13963936 - 4 Bq 0.0000 -0.48125572 -2.99333967 -1.41572854 - 5 Bq 0.0000 2.75317113 -0.00811355 -0.03006719 - 6 Bq 0.0000 3.34477561 -0.24687385 0.68326774 - 7 Bq 0.0000 3.09020904 -0.23203804 -0.89731126 - 8 Bq 0.0000 -0.16252142 0.53619005 -2.66920573 - 9 Bq 0.0000 0.40622484 1.16519025 -3.11275448 - 10 Bq 0.0000 -0.95825188 0.32769804 -3.15827947 - 11 Bq 0.0000 0.13471190 -0.69411852 2.86572195 - 12 Bq 0.0000 0.83823915 -1.31708520 3.04685994 - 13 Bq 0.0000 0.09902814 0.03009563 3.49029343 - 14 Bq 0.0000 -2.82868684 0.40956778 0.35031422 - 15 Bq 0.0000 -2.98615411 0.71363016 1.24395799 - 16 Bq 0.0000 -3.17997450 0.99143224 -0.32339175 - 17 Bq 0.0000 0.17321164 2.76011711 0.26765751 - 18 Bq 0.0000 0.28037964 2.94829520 1.19983409 - 19 Bq 0.0000 -0.12717553 3.49337157 -0.26895635 - 20 Bq -0.8476 -2.00252074 -2.32362592 -3.61811406 - 21 Bq 0.4238 -2.44935808 -3.15968865 -3.93644647 - 22 Bq 0.4238 -2.69513346 -1.67136099 -3.31015613 - 23 Bq -0.8476 -3.16289308 2.69709403 2.43433990 - 24 Bq 0.4238 -3.41140689 3.65714740 2.30573810 - 25 Bq 0.4238 -3.72035664 2.30288855 3.16498100 - 26 Bq -0.8476 1.97402403 2.13914398 2.59172685 - 27 Bq 0.4238 2.05474752 3.10883062 2.36109390 - 28 Bq 0.4238 2.66604482 1.89914149 3.27253962 + 1 K 19.0000 -0.64965597 -0.24920763 0.42863228 Atomic Mass ----------- @@ -24671,13 +21247,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6360442646 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.2079896842 1.5913874904 5.4615159420 + -23.3257634849 -8.9477486675 15.3899537448 @@ -24685,41 +21261,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.010947 0.083757 0.287448 -0.001075 -0.002902 -0.003389 - 2 Bq -0.474927 -5.222521 -0.974358 0.000000 0.000000 0.000000 - 3 Bq -1.335184 -6.221160 0.263880 0.000000 0.000000 0.000000 - 4 Bq -0.909441 -5.656592 -2.675339 0.000000 0.000000 0.000000 - 5 Bq 5.202739 -0.015332 -0.056819 0.000000 0.000000 0.000000 - 6 Bq 6.320709 -0.466524 1.291189 0.000000 0.000000 0.000000 - 7 Bq 5.839648 -0.438488 -1.695672 0.000000 0.000000 0.000000 - 8 Bq -0.307121 1.013252 -5.044067 0.000000 0.000000 0.000000 - 9 Bq 0.767654 2.201890 -5.882253 0.000000 0.000000 0.000000 - 10 Bq -1.810833 0.619260 -5.968283 0.000000 0.000000 0.000000 - 11 Bq 0.254569 -1.311694 5.415429 0.000000 0.000000 0.000000 - 12 Bq 1.584042 -2.488930 5.757730 0.000000 0.000000 0.000000 - 13 Bq 0.187136 0.056872 6.595698 0.000000 0.000000 0.000000 - 14 Bq -5.345443 0.773971 0.661998 0.000000 0.000000 0.000000 - 15 Bq -5.643013 1.348565 2.350740 0.000000 0.000000 0.000000 - 16 Bq -6.009280 1.873535 -0.611122 0.000000 0.000000 0.000000 - 17 Bq 0.327323 5.215865 0.505799 0.000000 0.000000 0.000000 - 18 Bq 0.529841 5.571470 2.267358 0.000000 0.000000 0.000000 - 19 Bq -0.240327 6.601515 -0.508254 0.000000 0.000000 0.000000 - 20 Bq -3.784215 -4.391016 -6.837244 -0.004088 -0.004821 -0.007674 - 21 Bq -4.628616 -5.970946 -7.438805 0.001535 0.002004 0.002557 - 22 Bq -5.093064 -3.158414 -6.255288 0.003056 0.001942 0.003918 - 23 Bq -5.977001 5.096769 4.600235 -0.007157 0.005986 0.005149 - 24 Bq -6.446624 6.911006 4.357213 0.002551 -0.002695 -0.001606 - 25 Bq -7.030455 4.351828 5.980947 0.002978 -0.001803 -0.002405 - 26 Bq 3.730365 4.042396 4.897654 0.008739 0.009295 0.010824 - 27 Bq 3.882910 5.874838 4.461820 -0.003069 -0.004589 -0.003306 - 28 Bq 5.038094 3.588857 6.184203 -0.003469 -0.002417 -0.004067 + 1 K -1.227672 -0.470934 0.809998 -0.004269 0.000493 0.000004 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.3700270706332437 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -24730,53 +21276,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 28 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00625438 0.04482857 0.15391619 - 2 Bq 0.0000 -0.24941396 -2.76470132 -0.51561409 - 3 Bq 0.0000 -0.72128783 -3.30786821 0.11538024 - 4 Bq 0.0000 -0.50125264 -3.01608253 -1.40400239 - 5 Bq 0.0000 2.75406037 -0.00341990 -0.02889439 - 6 Bq 0.0000 3.36618606 -0.25874692 0.66100366 - 7 Bq 0.0000 3.11661586 -0.24392270 -0.88127981 - 8 Bq 0.0000 -0.16269680 0.53680089 -2.66810838 - 9 Bq 0.0000 0.38433872 1.16631008 -3.13749030 - 10 Bq 0.0000 -0.94789670 0.34849713 -3.18177344 - 11 Bq 0.0000 0.13273900 -0.69562622 2.86745011 - 12 Bq 0.0000 0.84672633 -1.29890664 3.07269115 - 13 Bq 0.0000 0.12465457 0.01716184 3.50597719 - 14 Bq 0.0000 -2.83083534 0.40657797 0.34943189 - 15 Bq 0.0000 -3.00156375 0.73993850 1.23009735 - 16 Bq 0.0000 -3.19099589 1.01141348 -0.29887928 - 17 Bq 0.0000 0.17139339 2.75992111 0.26399278 - 18 Bq 0.0000 0.26815711 2.98503002 1.18909381 - 19 Bq 0.0000 -0.12877884 3.51797666 -0.23710342 - 20 Bq -0.8476 -2.00344265 -2.32547851 -3.61759002 - 21 Bq 0.4238 -2.45382133 -3.15863160 -3.93854951 - 22 Bq 0.4238 -2.69337428 -1.67056443 -3.30923651 - 23 Bq -0.8476 -3.16242231 2.69757318 2.43315675 - 24 Bq 0.4238 -3.41763634 3.65523857 2.29995466 - 25 Bq 0.4238 -3.71108754 2.30541269 3.17151751 - 26 Bq -0.8476 1.97296367 2.13699273 2.59059393 - 27 Bq 0.4238 2.05457278 3.10665352 2.36016407 - 28 Bq 0.4238 2.66460915 1.89627109 3.27153418 + 1 K 19.0000 -0.63147343 -0.24125025 0.42851371 Atomic Mass ----------- @@ -24784,74 +21303,171 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6364633685 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.2245622475 1.6095607126 5.5263291213 + -22.6729231188 -8.6620403615 15.3856963175 + + + + Forming initial guess at 44.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3726802063274319 + + Starting SCF solution at 44.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3726802063274319 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3726802063274319 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3726802063274319 + + + Final RHF results + ------------------ + + Total SCF energy = -593.028959576436 + One-electron energy = -812.133073209680 + Two-electron energy = 219.476793839572 + Nuclear repulsion energy = -0.372680206327 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3726802063274319 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.63147343 -0.24125025 0.42851371 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -22.6729231188 -8.6620403615 15.3856963175 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.193312 -0.455897 0.809773 -0.004292 0.000475 -0.000008 + + Bq nuclear interaction energy = -0.3726802063274319 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.61060383 -0.23399711 0.42817693 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -21.9236047458 -8.4016181003 15.3736043184 Forming initial guess at 44.5s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3757804872479870 Starting SCF solution at 44.5s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3757804872479870 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3757804872479870 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3757804872479870 Final RHF results ------------------ - Total SCF energy = -593.042849354372 - One-electron energy = -811.883021940903 - Two-electron energy = 219.476635955072 - Nuclear repulsion energy = -0.636463368541 + Total SCF energy = -593.029122925937 + One-electron energy = -812.130133252426 + Two-electron energy = 219.476790813737 + Nuclear repulsion energy = -0.375780487248 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3757804872479870 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00625438 0.04482857 0.15391619 - 2 Bq 0.0000 -0.24941396 -2.76470132 -0.51561409 - 3 Bq 0.0000 -0.72128783 -3.30786821 0.11538024 - 4 Bq 0.0000 -0.50125264 -3.01608253 -1.40400239 - 5 Bq 0.0000 2.75406037 -0.00341990 -0.02889439 - 6 Bq 0.0000 3.36618606 -0.25874692 0.66100366 - 7 Bq 0.0000 3.11661586 -0.24392270 -0.88127981 - 8 Bq 0.0000 -0.16269680 0.53680089 -2.66810838 - 9 Bq 0.0000 0.38433872 1.16631008 -3.13749030 - 10 Bq 0.0000 -0.94789670 0.34849713 -3.18177344 - 11 Bq 0.0000 0.13273900 -0.69562622 2.86745011 - 12 Bq 0.0000 0.84672633 -1.29890664 3.07269115 - 13 Bq 0.0000 0.12465457 0.01716184 3.50597719 - 14 Bq 0.0000 -2.83083534 0.40657797 0.34943189 - 15 Bq 0.0000 -3.00156375 0.73993850 1.23009735 - 16 Bq 0.0000 -3.19099589 1.01141348 -0.29887928 - 17 Bq 0.0000 0.17139339 2.75992111 0.26399278 - 18 Bq 0.0000 0.26815711 2.98503002 1.18909381 - 19 Bq 0.0000 -0.12877884 3.51797666 -0.23710342 - 20 Bq -0.8476 -2.00344265 -2.32547851 -3.61759002 - 21 Bq 0.4238 -2.45382133 -3.15863160 -3.93854951 - 22 Bq 0.4238 -2.69337428 -1.67056443 -3.30923651 - 23 Bq -0.8476 -3.16242231 2.69757318 2.43315675 - 24 Bq 0.4238 -3.41763634 3.65523857 2.29995466 - 25 Bq 0.4238 -3.71108754 2.30541269 3.17151751 - 26 Bq -0.8476 1.97296367 2.13699273 2.59059393 - 27 Bq 0.4238 2.05457278 3.10665352 2.36016407 - 28 Bq 0.4238 2.66460915 1.89627109 3.27153418 + 1 K 19.0000 -0.61060383 -0.23399711 0.42817693 Atomic Mass ----------- @@ -24859,13 +21475,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6364633685 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.2245622475 1.6095607126 5.5263291213 + -21.9236047458 -8.4016181003 15.3736043184 @@ -24873,41 +21489,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.011819 0.084714 0.290859 -0.001082 -0.002912 -0.003403 - 2 Bq -0.471324 -5.224528 -0.974369 0.000000 0.000000 0.000000 - 3 Bq -1.363036 -6.250965 0.218037 0.000000 0.000000 0.000000 - 4 Bq -0.947230 -5.699570 -2.653180 0.000000 0.000000 0.000000 - 5 Bq 5.204419 -0.006463 -0.054602 0.000000 0.000000 0.000000 - 6 Bq 6.361169 -0.488961 1.249116 0.000000 0.000000 0.000000 - 7 Bq 5.889550 -0.460947 -1.665377 0.000000 0.000000 0.000000 - 8 Bq -0.307452 1.014407 -5.041994 0.000000 0.000000 0.000000 - 9 Bq 0.726295 2.204006 -5.928997 0.000000 0.000000 0.000000 - 10 Bq -1.791265 0.658564 -6.012680 0.000000 0.000000 0.000000 - 11 Bq 0.250840 -1.314543 5.418695 0.000000 0.000000 0.000000 - 12 Bq 1.600081 -2.454578 5.806544 0.000000 0.000000 0.000000 - 13 Bq 0.235563 0.032431 6.625336 0.000000 0.000000 0.000000 - 14 Bq -5.349503 0.768321 0.660331 0.000000 0.000000 0.000000 - 15 Bq -5.672133 1.398281 2.324547 0.000000 0.000000 0.000000 - 16 Bq -6.030108 1.911294 -0.564800 0.000000 0.000000 0.000000 - 17 Bq 0.323887 5.215495 0.498874 0.000000 0.000000 0.000000 - 18 Bq 0.506743 5.640889 2.247061 0.000000 0.000000 0.000000 - 19 Bq -0.243357 6.648012 -0.448060 0.000000 0.000000 0.000000 - 20 Bq -3.785958 -4.394517 -6.836254 -0.004084 -0.004817 -0.007664 - 21 Bq -4.637050 -5.968948 -7.442779 0.001534 0.001998 0.002553 - 22 Bq -5.089739 -3.156909 -6.253550 0.003055 0.001942 0.003920 - 23 Bq -5.976112 5.097674 4.598000 -0.007164 0.005992 0.005147 - 24 Bq -6.458396 6.907399 4.346284 0.002556 -0.002694 -0.001600 - 25 Bq -7.012939 4.356598 5.993299 0.002975 -0.001807 -0.002413 - 26 Bq 3.728361 4.038331 4.895513 0.008761 0.009314 0.010847 - 27 Bq 3.882580 5.870724 4.460063 -0.003076 -0.004596 -0.003310 - 28 Bq 5.035381 3.583433 6.182303 -0.003477 -0.002420 -0.004076 + 1 K -1.153874 -0.442190 0.809137 -0.004314 0.000450 -0.000019 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.3757804872479870 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -24918,53 +21504,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 28 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00672316 0.04534669 0.15575285 - 2 Bq 0.0000 -0.24743497 -2.76572235 -0.51560320 - 3 Bq 0.0000 -0.73632243 -3.32389511 0.08878184 - 4 Bq 0.0000 -0.52215953 -3.03989556 -1.39036286 - 5 Bq 0.0000 2.75490719 0.00136640 -0.02769228 - 6 Bq 0.0000 3.38795294 -0.27096565 0.63633889 - 7 Bq 0.0000 3.14414375 -0.25621569 -0.86315346 - 8 Bq 0.0000 -0.16285916 0.53739236 -2.66692877 - 9 Bq 0.0000 0.36032561 1.16661807 -3.16311600 - 10 Bq 0.0000 -0.93582469 0.37084754 -3.20603554 - 11 Bq 0.0000 0.13069448 -0.69716103 2.86914866 - 12 Bq 0.0000 0.85479595 -1.27880878 3.09982592 - 13 Bq 0.0000 0.15187026 0.00248480 3.52175597 - 14 Bq 0.0000 -2.83297713 0.40348910 0.34851851 - 15 Bq 0.0000 -3.01768954 0.76741699 1.21413209 - 16 Bq 0.0000 -3.20215306 1.03172959 -0.27186203 - 17 Bq 0.0000 0.16955227 2.75967282 0.26023632 - 18 Bq 0.0000 0.25501869 3.02365024 1.17612962 - 19 Bq 0.0000 -0.12975859 3.54229975 -0.20210241 - 20 Bq -0.8476 -2.00438045 -2.32736644 -3.61705699 - 21 Bq 0.4238 -2.45826541 -3.15757389 -3.94069886 - 22 Bq 0.4238 -2.69163450 -1.66983163 -3.30830168 - 23 Bq -0.8476 -3.16193537 2.69805965 2.43196879 - 24 Bq 0.4238 -3.42389143 3.65325607 2.29420508 - 25 Bq 0.4238 -3.70180558 2.30804424 3.17790989 - 26 Bq -0.8476 1.97188138 2.13480775 2.58943963 - 27 Bq 0.4238 2.05437353 3.10444614 2.35923006 - 28 Bq 0.4238 2.66314699 1.89335872 3.27050807 + 1 K 19.0000 -0.58733911 -0.22733163 0.42758354 Atomic Mass ----------- @@ -24972,74 +21531,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6368995391 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.2413937257 1.6281634945 5.5922740290 + -21.0882895453 -8.1622953954 15.3522989298 - Forming initial guess at 44.8s + Forming initial guess at 44.7s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3792848092856375 - Starting SCF solution at 44.8s + Starting SCF solution at 44.7s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3792848092856375 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3792848092856375 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3792848092856375 Final RHF results ------------------ - Total SCF energy = -593.042872449543 - One-electron energy = -811.882598240861 - Two-electron energy = 219.476625330438 - Nuclear repulsion energy = -0.636899539120 + Total SCF energy = -593.029307552913 + One-electron energy = -812.126808273015 + Two-electron energy = 219.476785529388 + Nuclear repulsion energy = -0.379284809286 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3792848092856375 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00672316 0.04534669 0.15575285 - 2 Bq 0.0000 -0.24743497 -2.76572235 -0.51560320 - 3 Bq 0.0000 -0.73632243 -3.32389511 0.08878184 - 4 Bq 0.0000 -0.52215953 -3.03989556 -1.39036286 - 5 Bq 0.0000 2.75490719 0.00136640 -0.02769228 - 6 Bq 0.0000 3.38795294 -0.27096565 0.63633889 - 7 Bq 0.0000 3.14414375 -0.25621569 -0.86315346 - 8 Bq 0.0000 -0.16285916 0.53739236 -2.66692877 - 9 Bq 0.0000 0.36032561 1.16661807 -3.16311600 - 10 Bq 0.0000 -0.93582469 0.37084754 -3.20603554 - 11 Bq 0.0000 0.13069448 -0.69716103 2.86914866 - 12 Bq 0.0000 0.85479595 -1.27880878 3.09982592 - 13 Bq 0.0000 0.15187026 0.00248480 3.52175597 - 14 Bq 0.0000 -2.83297713 0.40348910 0.34851851 - 15 Bq 0.0000 -3.01768954 0.76741699 1.21413209 - 16 Bq 0.0000 -3.20215306 1.03172959 -0.27186203 - 17 Bq 0.0000 0.16955227 2.75967282 0.26023632 - 18 Bq 0.0000 0.25501869 3.02365024 1.17612962 - 19 Bq 0.0000 -0.12975859 3.54229975 -0.20210241 - 20 Bq -0.8476 -2.00438045 -2.32736644 -3.61705699 - 21 Bq 0.4238 -2.45826541 -3.15757389 -3.94069886 - 22 Bq 0.4238 -2.69163450 -1.66983163 -3.30830168 - 23 Bq -0.8476 -3.16193537 2.69805965 2.43196879 - 24 Bq 0.4238 -3.42389143 3.65325607 2.29420508 - 25 Bq 0.4238 -3.70180558 2.30804424 3.17790989 - 26 Bq -0.8476 1.97188138 2.13480775 2.58943963 - 27 Bq 0.4238 2.05437353 3.10444614 2.35923006 - 28 Bq 0.4238 2.66314699 1.89335872 3.27050807 + 1 K 19.0000 -0.58733911 -0.22733163 0.42758354 Atomic Mass ----------- @@ -25047,13 +21589,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6368995391 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.2413937257 1.6281634945 5.5922740290 + -21.0882895453 -8.1622953954 15.3522989298 @@ -25061,41 +21603,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.012705 0.085693 0.294330 -0.001088 -0.002921 -0.003418 - 2 Bq -0.467584 -5.226457 -0.974349 0.000000 0.000000 0.000000 - 3 Bq -1.391448 -6.281251 0.167773 0.000000 0.000000 0.000000 - 4 Bq -0.986738 -5.744570 -2.627405 0.000000 0.000000 0.000000 - 5 Bq 5.206020 0.002582 -0.052331 0.000000 0.000000 0.000000 - 6 Bq 6.402303 -0.512051 1.202506 0.000000 0.000000 0.000000 - 7 Bq 5.941570 -0.484177 -1.631124 0.000000 0.000000 0.000000 - 8 Bq -0.307759 1.015524 -5.039765 0.000000 0.000000 0.000000 - 9 Bq 0.680917 2.204588 -5.977423 0.000000 0.000000 0.000000 - 10 Bq -1.768452 0.700800 -6.058529 0.000000 0.000000 0.000000 - 11 Bq 0.246977 -1.317443 5.421905 0.000000 0.000000 0.000000 - 12 Bq 1.615330 -2.416598 5.857822 0.000000 0.000000 0.000000 - 13 Bq 0.286993 0.004696 6.655154 0.000000 0.000000 0.000000 - 14 Bq -5.353551 0.762484 0.658604 0.000000 0.000000 0.000000 - 15 Bq -5.702606 1.450208 2.294377 0.000000 0.000000 0.000000 - 16 Bq -6.051192 1.949686 -0.513745 0.000000 0.000000 0.000000 - 17 Bq 0.320407 5.215025 0.491775 0.000000 0.000000 0.000000 - 18 Bq 0.481915 5.713870 2.222563 0.000000 0.000000 0.000000 - 19 Bq -0.245208 6.693976 -0.381918 0.000000 0.000000 0.000000 - 20 Bq -3.787730 -4.398085 -6.835247 -0.004079 -0.004814 -0.007654 - 21 Bq -4.645448 -5.966949 -7.446841 0.001534 0.001993 0.002549 - 22 Bq -5.086452 -3.155524 -6.251784 0.003054 0.001942 0.003921 - 23 Bq -5.975191 5.098593 4.595755 -0.007171 0.005997 0.005145 - 24 Bq -6.470217 6.903653 4.335419 0.002562 -0.002693 -0.001595 - 25 Bq -6.995398 4.361571 6.005379 0.002973 -0.001812 -0.002420 - 26 Bq 3.726315 4.034202 4.893331 0.008784 0.009333 0.010870 - 27 Bq 3.882203 5.866553 4.458298 -0.003083 -0.004604 -0.003315 - 28 Bq 5.032618 3.577929 6.180364 -0.003485 -0.002422 -0.004084 + 1 K -1.109910 -0.429594 0.808016 -0.004336 0.000420 -0.000031 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.3792848092856375 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -25106,53 +21618,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 28 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00719888 0.04587637 0.15762024 - 2 Bq 0.0000 -0.24549444 -2.76682237 -0.51561461 - 3 Bq 0.0000 -0.75090417 -3.33938852 0.06108118 - 4 Bq 0.0000 -0.54296004 -3.06363501 -1.37542010 - 5 Bq 0.0000 2.75586554 0.00616320 -0.02648733 - 6 Bq 0.0000 3.40899921 -0.28290529 0.61046231 - 7 Bq 0.0000 3.17140499 -0.26827730 -0.84371336 - 8 Bq 0.0000 -0.16304534 0.53803261 -2.66582111 - 9 Bq 0.0000 0.33530879 1.16606985 -3.18837390 - 10 Bq 0.0000 -0.92256487 0.39369139 -3.22986427 - 11 Bq 0.0000 0.12868627 -0.69870545 2.87094406 - 12 Bq 0.0000 0.86202938 -1.25772471 3.12697997 - 13 Bq 0.0000 0.17937936 -0.01327080 3.53687090 - 14 Bq 0.0000 -2.83519655 0.40045503 0.34761211 - 15 Bq 0.0000 -3.03372380 0.79467177 1.19674645 - 16 Bq 0.0000 -3.21288014 1.05133252 -0.24362608 - 17 Bq 0.0000 0.16764962 2.75956851 0.25647397 - 18 Bq 0.0000 0.24157979 3.06221138 1.16134451 - 19 Bq 0.0000 -0.13008524 3.56516022 -0.16569300 - 20 Bq -0.8476 -2.00533357 -2.32928836 -3.61651488 - 21 Bq 0.4238 -2.46267966 -3.15651965 -3.94289347 - 22 Bq 0.4238 -2.68992138 -1.66916862 -3.30735236 - 23 Bq -0.8476 -3.16143244 2.69855291 2.43077641 - 24 Bq 0.4238 -3.43015473 3.65120524 2.28850246 - 25 Bq 0.4238 -3.69252323 2.31077986 3.18415189 - 26 Bq -0.8476 1.97077744 2.13259011 2.58826446 - 27 Bq 0.4238 2.05414824 3.10220953 2.35829162 - 28 Bq 0.4238 2.66165976 1.89040706 3.26946120 + 1 K 19.0000 -0.56198298 -0.22113634 0.42669311 Atomic Mass ----------- @@ -25160,74 +21645,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6373539516 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.2584744299 1.6471815085 5.6593220733 + -20.1778828503 -7.9398547732 15.3203282468 - Forming initial guess at 45.1s + Forming initial guess at 44.9s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3831470902722434 - Starting SCF solution at 45.1s + Starting SCF solution at 44.9s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3831470902722434 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3831470902722434 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3831470902722434 Final RHF results ------------------ - Total SCF energy = -593.042896507652 - One-electron energy = -811.882167886521 - Two-electron energy = 219.476625330438 - Nuclear repulsion energy = -0.637353951569 + Total SCF energy = -593.029511029870 + One-electron energy = -812.123144724835 + Two-electron energy = 219.476780785237 + Nuclear repulsion energy = -0.383147090272 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3831470902722434 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00719888 0.04587637 0.15762024 - 2 Bq 0.0000 -0.24549444 -2.76682237 -0.51561461 - 3 Bq 0.0000 -0.75090417 -3.33938852 0.06108118 - 4 Bq 0.0000 -0.54296004 -3.06363501 -1.37542010 - 5 Bq 0.0000 2.75586554 0.00616320 -0.02648733 - 6 Bq 0.0000 3.40899921 -0.28290529 0.61046231 - 7 Bq 0.0000 3.17140499 -0.26827730 -0.84371336 - 8 Bq 0.0000 -0.16304534 0.53803261 -2.66582111 - 9 Bq 0.0000 0.33530879 1.16606985 -3.18837390 - 10 Bq 0.0000 -0.92256487 0.39369139 -3.22986427 - 11 Bq 0.0000 0.12868627 -0.69870545 2.87094406 - 12 Bq 0.0000 0.86202938 -1.25772471 3.12697997 - 13 Bq 0.0000 0.17937936 -0.01327080 3.53687090 - 14 Bq 0.0000 -2.83519655 0.40045503 0.34761211 - 15 Bq 0.0000 -3.03372380 0.79467177 1.19674645 - 16 Bq 0.0000 -3.21288014 1.05133252 -0.24362608 - 17 Bq 0.0000 0.16764962 2.75956851 0.25647397 - 18 Bq 0.0000 0.24157979 3.06221138 1.16134451 - 19 Bq 0.0000 -0.13008524 3.56516022 -0.16569300 - 20 Bq -0.8476 -2.00533357 -2.32928836 -3.61651488 - 21 Bq 0.4238 -2.46267966 -3.15651965 -3.94289347 - 22 Bq 0.4238 -2.68992138 -1.66916862 -3.30735236 - 23 Bq -0.8476 -3.16143244 2.69855291 2.43077641 - 24 Bq 0.4238 -3.43015473 3.65120524 2.28850246 - 25 Bq 0.4238 -3.69252323 2.31077986 3.18415189 - 26 Bq -0.8476 1.97077744 2.13259011 2.58826446 - 27 Bq 0.4238 2.05414824 3.10220953 2.35829162 - 28 Bq 0.4238 2.66165976 1.89040706 3.26946120 + 1 K 19.0000 -0.56198298 -0.22113634 0.42669311 Atomic Mass ----------- @@ -25235,13 +21703,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6373539516 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.2584744299 1.6471815085 5.6593220733 + -20.1778828503 -7.9398547732 15.3203282468 @@ -25249,41 +21717,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.013604 0.086694 0.297859 -0.001095 -0.002931 -0.003432 - 2 Bq -0.463917 -5.228536 -0.974370 0.000000 0.000000 0.000000 - 3 Bq -1.419003 -6.310529 0.115427 0.000000 0.000000 0.000000 - 4 Bq -1.026046 -5.789431 -2.599167 0.000000 0.000000 0.000000 - 5 Bq 5.207831 0.011647 -0.050054 0.000000 0.000000 0.000000 - 6 Bq 6.442074 -0.534613 1.153606 0.000000 0.000000 0.000000 - 7 Bq 5.993086 -0.506971 -1.594387 0.000000 0.000000 0.000000 - 8 Bq -0.308111 1.016734 -5.037671 0.000000 0.000000 0.000000 - 9 Bq 0.633642 2.203552 -6.025153 0.000000 0.000000 0.000000 - 10 Bq -1.743395 0.743969 -6.103558 0.000000 0.000000 0.000000 - 11 Bq 0.243182 -1.320362 5.425298 0.000000 0.000000 0.000000 - 12 Bq 1.628999 -2.376755 5.909135 0.000000 0.000000 0.000000 - 13 Bq 0.338978 -0.025078 6.683717 0.000000 0.000000 0.000000 - 14 Bq -5.357745 0.756750 0.656892 0.000000 0.000000 0.000000 - 15 Bq -5.732907 1.501712 2.261523 0.000000 0.000000 0.000000 - 16 Bq -6.071463 1.986730 -0.460387 0.000000 0.000000 0.000000 - 17 Bq 0.316812 5.214828 0.484666 0.000000 0.000000 0.000000 - 18 Bq 0.456520 5.786740 2.194623 0.000000 0.000000 0.000000 - 19 Bq -0.245825 6.737176 -0.313114 0.000000 0.000000 0.000000 - 20 Bq -3.789531 -4.401717 -6.834222 -0.004075 -0.004811 -0.007644 - 21 Bq -4.653790 -5.964957 -7.450988 0.001533 0.001988 0.002546 - 22 Bq -5.083214 -3.154271 -6.249990 0.003053 0.001942 0.003923 - 23 Bq -5.974241 5.099526 4.593501 -0.007178 0.006003 0.005143 - 24 Bq -6.482053 6.899777 4.324643 0.002568 -0.002691 -0.001590 - 25 Bq -6.977857 4.366741 6.017175 0.002970 -0.001816 -0.002427 - 26 Bq 3.724229 4.030011 4.891111 0.008808 0.009353 0.010894 - 27 Bq 3.881777 5.862326 4.456525 -0.003090 -0.004612 -0.003319 - 28 Bq 5.029808 3.572351 6.178386 -0.003493 -0.002425 -0.004093 + 1 K -1.061994 -0.417887 0.806333 -0.004357 0.000385 -0.000043 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.3831470902722434 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -25294,53 +21732,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 28 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00768141 0.04641736 0.15951804 - 2 Bq 0.0000 -0.24369255 -2.76810862 -0.51568341 - 3 Bq 0.0000 -0.76439873 -3.35370322 0.03367352 - 4 Bq 0.0000 -0.56269680 -3.08622730 -1.36000905 - 5 Bq 0.0000 2.75707192 0.01089616 -0.02530326 - 6 Bq 0.0000 3.42843119 -0.29399903 0.58474974 - 7 Bq 0.0000 3.19712156 -0.27951927 -0.82396727 - 8 Bq 0.0000 -0.16328828 0.53878248 -2.66492372 - 9 Bq 0.0000 0.31055357 1.16479141 -3.21213093 - 10 Bq 0.0000 -0.90885476 0.41592536 -3.25219347 - 11 Bq 0.0000 0.12681186 -0.70024334 2.87294960 - 12 Bq 0.0000 0.86818100 -1.23674367 3.15292854 - 13 Bq 0.0000 0.20587885 -0.02926720 3.55073160 - 14 Bq 0.0000 -2.83756776 0.39761320 0.34674667 - 15 Bq 0.0000 -3.04892046 0.82039979 1.17887079 - 16 Bq 0.0000 -3.22272787 1.06934401 -0.21563968 - 17 Bq 0.0000 0.16565243 2.75977917 0.25278150 - 18 Bq 0.0000 0.22848400 3.09886312 1.14548711 - 19 Bq 0.0000 -0.12985977 3.58569969 -0.12981077 - 20 Bq -0.8476 -2.00630166 -2.33124336 -3.61596341 - 21 Bq 0.4238 -2.46705446 -3.15547303 -3.94513256 - 22 Bq 0.4238 -2.68824201 -1.66858126 -3.30638902 - 23 Bq -0.8476 -3.16091360 2.69905250 2.42957967 - 24 Bq 0.4238 -3.43641010 3.64909168 2.28285801 - 25 Bq 0.4238 -3.68325024 2.31361651 3.19023960 - 26 Bq -0.8476 1.96965187 2.13034032 2.58706863 - 27 Bq 0.4238 2.05389530 3.09994416 2.35734827 - 28 Bq 0.4238 2.66014847 1.88741802 3.26839322 + 1 K 19.0000 -0.53483337 -0.21529884 0.42546465 Atomic Mass ----------- @@ -25348,74 +21759,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6378279259 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.2757995314 1.6666059019 5.7274624978 + -19.2030819669 -7.7302605896 15.2762203502 - Forming initial guess at 45.4s + Forming initial guess at 45.3s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3873212002477036 - Starting SCF solution at 45.4s + Starting SCF solution at 45.3s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3873212002477036 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3873212002477036 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3873212002477036 Final RHF results ------------------ - Total SCF energy = -593.042921598736 - One-electron energy = -811.881719003293 - Two-electron energy = 219.476625330438 - Nuclear repulsion energy = -0.637827925882 + Total SCF energy = -593.029730926853 + One-electron energy = -812.119185148003 + Two-electron energy = 219.476775421398 + Nuclear repulsion energy = -0.387321200248 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3873212002477036 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00768141 0.04641736 0.15951804 - 2 Bq 0.0000 -0.24369255 -2.76810862 -0.51568341 - 3 Bq 0.0000 -0.76439873 -3.35370322 0.03367352 - 4 Bq 0.0000 -0.56269680 -3.08622730 -1.36000905 - 5 Bq 0.0000 2.75707192 0.01089616 -0.02530326 - 6 Bq 0.0000 3.42843119 -0.29399903 0.58474974 - 7 Bq 0.0000 3.19712156 -0.27951927 -0.82396727 - 8 Bq 0.0000 -0.16328828 0.53878248 -2.66492372 - 9 Bq 0.0000 0.31055357 1.16479141 -3.21213093 - 10 Bq 0.0000 -0.90885476 0.41592536 -3.25219347 - 11 Bq 0.0000 0.12681186 -0.70024334 2.87294960 - 12 Bq 0.0000 0.86818100 -1.23674367 3.15292854 - 13 Bq 0.0000 0.20587885 -0.02926720 3.55073160 - 14 Bq 0.0000 -2.83756776 0.39761320 0.34674667 - 15 Bq 0.0000 -3.04892046 0.82039979 1.17887079 - 16 Bq 0.0000 -3.22272787 1.06934401 -0.21563968 - 17 Bq 0.0000 0.16565243 2.75977917 0.25278150 - 18 Bq 0.0000 0.22848400 3.09886312 1.14548711 - 19 Bq 0.0000 -0.12985977 3.58569969 -0.12981077 - 20 Bq -0.8476 -2.00630166 -2.33124336 -3.61596341 - 21 Bq 0.4238 -2.46705446 -3.15547303 -3.94513256 - 22 Bq 0.4238 -2.68824201 -1.66858126 -3.30638902 - 23 Bq -0.8476 -3.16091360 2.69905250 2.42957967 - 24 Bq 0.4238 -3.43641010 3.64909168 2.28285801 - 25 Bq 0.4238 -3.68325024 2.31361651 3.19023960 - 26 Bq -0.8476 1.96965187 2.13034032 2.58706863 - 27 Bq 0.4238 2.05389530 3.09994416 2.35734827 - 28 Bq 0.4238 2.66014847 1.88741802 3.26839322 + 1 K 19.0000 -0.53483337 -0.21529884 0.42546465 Atomic Mass ----------- @@ -25423,13 +21817,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6378279259 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.2757995314 1.6666059019 5.7274624978 + -19.2030819669 -7.7302605896 15.2762203502 @@ -25437,41 +21831,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.014516 0.087716 0.301445 -0.001101 -0.002941 -0.003447 - 2 Bq -0.460512 -5.230967 -0.974500 0.000000 0.000000 0.000000 - 3 Bq -1.444504 -6.337580 0.063634 0.000000 0.000000 0.000000 - 4 Bq -1.063343 -5.832124 -2.570044 0.000000 0.000000 0.000000 - 5 Bq 5.210110 0.020591 -0.047816 0.000000 0.000000 0.000000 - 6 Bq 6.478796 -0.555578 1.105017 0.000000 0.000000 0.000000 - 7 Bq 6.041684 -0.528215 -1.557072 0.000000 0.000000 0.000000 - 8 Bq -0.308570 1.018151 -5.035976 0.000000 0.000000 0.000000 - 9 Bq 0.586861 2.201137 -6.070047 0.000000 0.000000 0.000000 - 10 Bq -1.717486 0.785985 -6.145755 0.000000 0.000000 0.000000 - 11 Bq 0.239640 -1.323268 5.429088 0.000000 0.000000 0.000000 - 12 Bq 1.640624 -2.337107 5.958171 0.000000 0.000000 0.000000 - 13 Bq 0.389055 -0.055307 6.709910 0.000000 0.000000 0.000000 - 14 Bq -5.362226 0.751380 0.655256 0.000000 0.000000 0.000000 - 15 Bq -5.761624 1.550331 2.227743 0.000000 0.000000 0.000000 - 16 Bq -6.090073 2.020767 -0.407500 0.000000 0.000000 0.000000 - 17 Bq 0.313038 5.215226 0.477688 0.000000 0.000000 0.000000 - 18 Bq 0.431772 5.856002 2.164657 0.000000 0.000000 0.000000 - 19 Bq -0.245399 6.775990 -0.245307 0.000000 0.000000 0.000000 - 20 Bq -3.791360 -4.405411 -6.833180 -0.004071 -0.004807 -0.007633 - 21 Bq -4.662057 -5.962979 -7.455220 0.001532 0.001983 0.002542 - 22 Bq -5.080041 -3.153161 -6.248169 0.003051 0.001942 0.003924 - 23 Bq -5.973261 5.100470 4.591240 -0.007185 0.006009 0.005141 - 24 Bq -6.493873 6.895783 4.313976 0.002573 -0.002690 -0.001584 - 25 Bq -6.960334 4.372101 6.028679 0.002968 -0.001821 -0.002435 - 26 Bq 3.722102 4.025759 4.888851 0.008831 0.009374 0.010919 - 27 Bq 3.881299 5.858045 4.454742 -0.003097 -0.004620 -0.003324 - 28 Bq 5.026952 3.566703 6.176368 -0.003502 -0.002428 -0.004102 + 1 K -1.010689 -0.406856 0.804012 -0.004377 0.000346 -0.000055 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.3873212002477036 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -25482,53 +21846,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 28 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00817075 0.04696959 0.16144643 - 2 Bq 0.0000 -0.24211318 -2.76967029 -0.51583881 - 3 Bq 0.0000 -0.77631797 -3.36636577 0.00802066 - 4 Bq 0.0000 -0.58052593 -3.10672721 -1.34512727 - 5 Bq 0.0000 2.75863848 0.01550303 -0.02415986 - 6 Bq 0.0000 3.44557920 -0.30377200 0.56066910 - 7 Bq 0.0000 3.22019213 -0.28943996 -0.80507406 - 8 Bq 0.0000 -0.16361526 0.53969231 -2.66435170 - 9 Bq 0.0000 0.28738389 1.16306081 -3.23343911 - 10 Bq 0.0000 -0.89558357 0.43646836 -3.27214789 - 11 Bq 0.0000 0.12515303 -0.70176097 2.87525954 - 12 Bq 0.0000 0.87318387 -1.21703631 3.17657365 - 13 Bq 0.0000 0.23013735 -0.04455173 3.56293984 - 14 Bq 0.0000 -2.84015109 0.39507714 0.34595026 - 15 Bq 0.0000 -3.06263331 0.84346301 1.16160999 - 16 Bq 0.0000 -3.23138103 1.08509988 -0.18945309 - 17 Bq 0.0000 0.16353503 2.76044098 0.24922029 - 18 Bq 0.0000 0.21636176 3.13196017 1.12957922 - 19 Bq 0.0000 -0.12929751 3.60341949 -0.09644621 - 20 Bq -0.8476 -2.00728457 -2.33323093 -3.61540218 - 21 Bq 0.4238 -2.47138108 -3.15443829 -3.94741560 - 22 Bq 0.4238 -2.68660370 -1.66807499 -3.30541170 - 23 Bq -0.8476 -3.16037885 2.69955805 2.42837835 - 24 Bq 0.4238 -3.44264253 3.64692117 2.27728122 - 25 Bq 0.4238 -3.67399403 2.31655141 3.19617126 - 26 Bq -0.8476 1.96850438 2.12805832 2.58585204 - 27 Bq 0.4238 2.05361304 3.09764994 2.35639922 - 28 Bq 0.4238 2.65861399 1.88439276 3.26730372 + 1 K 19.0000 -0.50616983 -0.20971582 0.42385790 Atomic Mass ----------- @@ -25536,74 +21873,171 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6383229938 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.2933690737 1.6864335872 5.7967009210 + -18.1739232085 -7.5298031633 15.2185303418 + + + + Forming initial guess at 45.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3917629668536248 + + Starting SCF solution at 45.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3917629668536248 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3917629668536248 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3917629668536248 + + + Final RHF results + ------------------ + + Total SCF energy = -593.029964917008 + One-electron energy = -812.114971998296 + Two-electron energy = 219.476770048142 + Nuclear repulsion energy = -0.391762966854 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3917629668536248 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.50616983 -0.20971582 0.42385790 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -18.1739232085 -7.5298031633 15.2185303418 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.956522 -0.396305 0.800975 -0.004396 0.000304 -0.000068 + + Bq nuclear interaction energy = -0.3917629668536248 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.47624565 -0.20429527 0.42183451 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -17.0995019528 -7.3351796440 15.1458809361 Forming initial guess at 45.7s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3964319690085317 Starting SCF solution at 45.7s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3964319690085317 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3964319690085317 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3964319690085317 Final RHF results ------------------ - Total SCF energy = -593.042947805544 - One-electron energy = -811.881240485164 - Two-electron energy = 219.476615673423 - Nuclear repulsion energy = -0.638322993803 + Total SCF energy = -593.030210871230 + One-electron energy = -812.110543371423 + Two-electron energy = 219.476764469202 + Nuclear repulsion energy = -0.396431969009 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3964319690085317 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00817075 0.04696959 0.16144643 - 2 Bq 0.0000 -0.24211318 -2.76967029 -0.51583881 - 3 Bq 0.0000 -0.77631797 -3.36636577 0.00802066 - 4 Bq 0.0000 -0.58052593 -3.10672721 -1.34512727 - 5 Bq 0.0000 2.75863848 0.01550303 -0.02415986 - 6 Bq 0.0000 3.44557920 -0.30377200 0.56066910 - 7 Bq 0.0000 3.22019213 -0.28943996 -0.80507406 - 8 Bq 0.0000 -0.16361526 0.53969231 -2.66435170 - 9 Bq 0.0000 0.28738389 1.16306081 -3.23343911 - 10 Bq 0.0000 -0.89558357 0.43646836 -3.27214789 - 11 Bq 0.0000 0.12515303 -0.70176097 2.87525954 - 12 Bq 0.0000 0.87318387 -1.21703631 3.17657365 - 13 Bq 0.0000 0.23013735 -0.04455173 3.56293984 - 14 Bq 0.0000 -2.84015109 0.39507714 0.34595026 - 15 Bq 0.0000 -3.06263331 0.84346301 1.16160999 - 16 Bq 0.0000 -3.23138103 1.08509988 -0.18945309 - 17 Bq 0.0000 0.16353503 2.76044098 0.24922029 - 18 Bq 0.0000 0.21636176 3.13196017 1.12957922 - 19 Bq 0.0000 -0.12929751 3.60341949 -0.09644621 - 20 Bq -0.8476 -2.00728457 -2.33323093 -3.61540218 - 21 Bq 0.4238 -2.47138108 -3.15443829 -3.94741560 - 22 Bq 0.4238 -2.68660370 -1.66807499 -3.30541170 - 23 Bq -0.8476 -3.16037885 2.69955805 2.42837835 - 24 Bq 0.4238 -3.44264253 3.64692117 2.27728122 - 25 Bq 0.4238 -3.67399403 2.31655141 3.19617126 - 26 Bq -0.8476 1.96850438 2.12805832 2.58585204 - 27 Bq 0.4238 2.05361304 3.09764994 2.35639922 - 28 Bq 0.4238 2.65861399 1.88439276 3.26730372 + 1 K 19.0000 -0.47624565 -0.20429527 0.42183451 Atomic Mass ----------- @@ -25611,13 +22045,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6383229938 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.2933690737 1.6864335872 5.7967009210 + -17.0995019528 -7.3351796440 15.1458809361 @@ -25625,41 +22059,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.015440 0.088760 0.305090 -0.001108 -0.002951 -0.003463 - 2 Bq -0.457528 -5.233918 -0.974794 0.000000 0.000000 0.000000 - 3 Bq -1.467028 -6.361509 0.015157 0.000000 0.000000 0.000000 - 4 Bq -1.097035 -5.870863 -2.541922 0.000000 0.000000 0.000000 - 5 Bq 5.213071 0.029296 -0.045656 0.000000 0.000000 0.000000 - 6 Bq 6.511201 -0.574046 1.059511 0.000000 0.000000 0.000000 - 7 Bq 6.085281 -0.546962 -1.521369 0.000000 0.000000 0.000000 - 8 Bq -0.309188 1.019871 -5.034895 0.000000 0.000000 0.000000 - 9 Bq 0.543077 2.197866 -6.110314 0.000000 0.000000 0.000000 - 10 Bq -1.692408 0.824806 -6.183463 0.000000 0.000000 0.000000 - 11 Bq 0.236505 -1.326136 5.433453 0.000000 0.000000 0.000000 - 12 Bq 1.650078 -2.299865 6.002854 0.000000 0.000000 0.000000 - 13 Bq 0.434897 -0.084191 6.732980 0.000000 0.000000 0.000000 - 14 Bq -5.367107 0.746588 0.653751 0.000000 0.000000 0.000000 - 15 Bq -5.787538 1.593914 2.195125 0.000000 0.000000 0.000000 - 16 Bq -6.106425 2.050541 -0.358014 0.000000 0.000000 0.000000 - 17 Bq 0.309036 5.216477 0.470958 0.000000 0.000000 0.000000 - 18 Bq 0.408864 5.918547 2.134595 0.000000 0.000000 0.000000 - 19 Bq -0.244337 6.809475 -0.182257 0.000000 0.000000 0.000000 - 20 Bq -3.793218 -4.409167 -6.832119 -0.004067 -0.004804 -0.007622 - 21 Bq -4.670233 -5.961024 -7.459534 0.001531 0.001978 0.002538 - 22 Bq -5.076945 -3.152205 -6.246322 0.003050 0.001942 0.003925 - 23 Bq -5.972250 5.101425 4.588970 -0.007192 0.006015 0.005139 - 24 Bq -6.505651 6.891682 4.303438 0.002579 -0.002689 -0.001579 - 25 Bq -6.942842 4.377647 6.039888 0.002965 -0.001826 -0.002442 - 26 Bq 3.719934 4.021447 4.886552 0.008856 0.009395 0.010944 - 27 Bq 3.880766 5.853710 4.452949 -0.003104 -0.004629 -0.003328 - 28 Bq 5.024052 3.560986 6.174309 -0.003510 -0.002431 -0.004111 + 1 K -0.899974 -0.386062 0.797152 -0.004415 0.000259 -0.000082 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.3964319690085317 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -25670,53 +22074,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 28 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00866704 0.04753314 0.16340600 - 2 Bq 0.0000 -0.24082162 -2.77157637 -0.51610354 - 3 Bq 0.0000 -0.78632419 -3.37707205 -0.01445532 - 4 Bq 0.0000 -0.59574975 -3.12435336 -1.33183865 - 5 Bq 0.0000 2.76065056 0.01993569 -0.02307245 - 6 Bq 0.0000 3.45999855 -0.31185652 0.53966667 - 7 Bq 0.0000 3.23972819 -0.29764153 -0.78823825 - 8 Bq 0.0000 -0.16404727 0.54080081 -2.66419385 - 9 Bq 0.0000 0.26708597 1.16126147 -3.25156229 - 10 Bq 0.0000 -0.88370622 0.45432676 -3.28906393 - 11 Bq 0.0000 0.12377349 -0.70324747 2.87794693 - 12 Bq 0.0000 0.87712082 -1.19976365 3.19699000 - 13 Bq 0.0000 0.25106112 -0.05814038 3.57327709 - 14 Bq 0.0000 -2.84299203 0.39293347 0.34524438 - 15 Bq 0.0000 -3.07433773 0.86293169 1.14613754 - 16 Bq 0.0000 -3.23865278 1.09815414 -0.16658163 - 17 Bq 0.0000 0.16127928 2.76165261 0.24583591 - 18 Bq 0.0000 0.20579067 3.16013315 1.11478987 - 19 Bq 0.0000 -0.12869185 3.61815099 -0.06749501 - 20 Bq -0.8476 -2.00828242 -2.33525090 -3.61483060 - 21 Bq 0.4238 -2.47565158 -3.15341977 -3.94974218 - 22 Bq 0.4238 -2.68501268 -1.66765609 -3.30442067 - 23 Bq -0.8476 -3.15982806 2.70006928 2.42717196 - 24 Bq 0.4238 -3.44883816 3.64469964 2.27178003 - 25 Bq 0.4238 -3.66475926 2.31958255 3.20194609 - 26 Bq -0.8476 1.96733446 2.12574353 2.58461437 - 27 Bq 0.4238 2.05329972 3.09532626 2.35544345 - 28 Bq 0.4238 2.65705624 1.88133196 3.26619153 + 1 K 19.0000 -0.44528418 -0.19895742 0.41935897 Atomic Mass ----------- @@ -25724,74 +22101,171 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6388406083 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.3111881067 1.7066676240 5.8670586460 + -15.9878365295 -7.1435250700 15.0569973137 + + + + Forming initial guess at 45.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4012919221419508 + + Starting SCF solution at 45.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4012919221419508 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4012919221419508 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4012919221419508 + + + Final RHF results + ------------------ + + Total SCF energy = -593.030466878281 + One-electron energy = -812.105933796700 + Two-electron energy = 219.476758840561 + Nuclear repulsion energy = -0.401291922142 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4012919221419508 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.44528418 -0.19895742 0.41935897 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -15.9878365295 -7.1435250700 15.0569973137 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.841465 -0.375975 0.792474 -0.004432 0.000212 -0.000096 + + Bq nuclear interaction energy = -0.4012919221419508 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.41347791 -0.19363456 0.41639947 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -14.8458391812 -6.9524088960 14.9507371966 Forming initial guess at 46.1s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4063111547778469 Starting SCF solution at 46.1s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4063111547778469 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4063111547778469 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4063111547778469 Final RHF results ------------------ - Total SCF energy = -593.042975201754 - One-electron energy = -811.880750266841 - Two-electron energy = 219.476615673422 - Nuclear repulsion energy = -0.638840608335 + Total SCF energy = -593.030731269928 + One-electron energy = -812.101173263124 + Two-electron energy = 219.476753147974 + Nuclear repulsion energy = -0.406311154778 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4063111547778469 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00866704 0.04753314 0.16340600 - 2 Bq 0.0000 -0.24082162 -2.77157637 -0.51610354 - 3 Bq 0.0000 -0.78632419 -3.37707205 -0.01445532 - 4 Bq 0.0000 -0.59574975 -3.12435336 -1.33183865 - 5 Bq 0.0000 2.76065056 0.01993569 -0.02307245 - 6 Bq 0.0000 3.45999855 -0.31185652 0.53966667 - 7 Bq 0.0000 3.23972819 -0.29764153 -0.78823825 - 8 Bq 0.0000 -0.16404727 0.54080081 -2.66419385 - 9 Bq 0.0000 0.26708597 1.16126147 -3.25156229 - 10 Bq 0.0000 -0.88370622 0.45432676 -3.28906393 - 11 Bq 0.0000 0.12377349 -0.70324747 2.87794693 - 12 Bq 0.0000 0.87712082 -1.19976365 3.19699000 - 13 Bq 0.0000 0.25106112 -0.05814038 3.57327709 - 14 Bq 0.0000 -2.84299203 0.39293347 0.34524438 - 15 Bq 0.0000 -3.07433773 0.86293169 1.14613754 - 16 Bq 0.0000 -3.23865278 1.09815414 -0.16658163 - 17 Bq 0.0000 0.16127928 2.76165261 0.24583591 - 18 Bq 0.0000 0.20579067 3.16013315 1.11478987 - 19 Bq 0.0000 -0.12869185 3.61815099 -0.06749501 - 20 Bq -0.8476 -2.00828242 -2.33525090 -3.61483060 - 21 Bq 0.4238 -2.47565158 -3.15341977 -3.94974218 - 22 Bq 0.4238 -2.68501268 -1.66765609 -3.30442067 - 23 Bq -0.8476 -3.15982806 2.70006928 2.42717196 - 24 Bq 0.4238 -3.44883816 3.64469964 2.27178003 - 25 Bq 0.4238 -3.66475926 2.31958255 3.20194609 - 26 Bq -0.8476 1.96733446 2.12574353 2.58461437 - 27 Bq 0.4238 2.05329972 3.09532626 2.35544345 - 28 Bq 0.4238 2.65705624 1.88133196 3.26619153 + 1 K 19.0000 -0.41347791 -0.19363456 0.41639947 Atomic Mass ----------- @@ -25799,13 +22273,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6388406083 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.3111881067 1.7066676240 5.8670586460 + -14.8458391812 -6.9524088960 14.9507371966 @@ -25813,41 +22287,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.016378 0.089825 0.308793 -0.001115 -0.002961 -0.003478 - 2 Bq -0.455087 -5.237520 -0.975294 0.000000 0.000000 0.000000 - 3 Bq -1.485937 -6.381741 -0.027317 0.000000 0.000000 0.000000 - 4 Bq -1.125804 -5.904172 -2.516810 0.000000 0.000000 0.000000 - 5 Bq 5.216873 0.037673 -0.043601 0.000000 0.000000 0.000000 - 6 Bq 6.538449 -0.589323 1.019822 0.000000 0.000000 0.000000 - 7 Bq 6.122199 -0.562461 -1.489554 0.000000 0.000000 0.000000 - 8 Bq -0.310004 1.021965 -5.034596 0.000000 0.000000 0.000000 - 9 Bq 0.504719 2.194466 -6.144562 0.000000 0.000000 0.000000 - 10 Bq -1.669963 0.858553 -6.215430 0.000000 0.000000 0.000000 - 11 Bq 0.233898 -1.328945 5.438531 0.000000 0.000000 0.000000 - 12 Bq 1.657518 -2.267225 6.041435 0.000000 0.000000 0.000000 - 13 Bq 0.474437 -0.109869 6.752515 0.000000 0.000000 0.000000 - 14 Bq -5.372476 0.742537 0.652417 0.000000 0.000000 0.000000 - 15 Bq -5.809656 1.630704 2.165886 0.000000 0.000000 0.000000 - 16 Bq -6.120166 2.075210 -0.314794 0.000000 0.000000 0.000000 - 17 Bq 0.304774 5.218767 0.464563 0.000000 0.000000 0.000000 - 18 Bq 0.388888 5.971786 2.106647 0.000000 0.000000 0.000000 - 19 Bq -0.243192 6.837314 -0.127547 0.000000 0.000000 0.000000 - 20 Bq -3.795103 -4.412984 -6.831039 -0.004063 -0.004801 -0.007611 - 21 Bq -4.678303 -5.959099 -7.463930 0.001531 0.001972 0.002534 - 22 Bq -5.073938 -3.151413 -6.244450 0.003048 0.001942 0.003925 - 23 Bq -5.971209 5.102391 4.586690 -0.007199 0.006021 0.005137 - 24 Bq -6.517359 6.887484 4.293042 0.002585 -0.002687 -0.001574 - 25 Bq -6.925391 4.383375 6.050801 0.002963 -0.001831 -0.002449 - 26 Bq 3.717723 4.017073 4.884213 0.008881 0.009416 0.010969 - 27 Bq 3.880174 5.849318 4.451143 -0.003112 -0.004637 -0.003333 - 28 Bq 5.021108 3.555202 6.172207 -0.003519 -0.002434 -0.004121 + 1 K -0.781360 -0.365916 0.786881 -0.004448 0.000164 -0.000111 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.4063111547778469 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -25858,53 +22302,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 28 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00917055 0.04810827 0.16539775 - 2 Bq 0.0000 -0.23986492 -2.77387649 -0.51649385 - 3 Bq 0.0000 -0.79421048 -3.38565908 -0.03247773 - 4 Bq 0.0000 -0.60782960 -3.13850264 -1.32116696 - 5 Bq 0.0000 2.76316839 0.02415987 -0.02205213 - 6 Bq 0.0000 3.47143678 -0.31798901 0.52305173 - 7 Bq 0.0000 3.25505946 -0.30382909 -0.77459148 - 8 Bq 0.0000 -0.16459936 0.54213557 -2.66451375 - 9 Bq 0.0000 0.25081300 1.15981707 -3.26597072 - 10 Bq 0.0000 -0.87414232 0.46864972 -3.30247745 - 11 Bq 0.0000 0.12271933 -0.70469502 2.88106439 - 12 Bq 0.0000 0.88016990 -1.18598365 3.21344739 - 13 Bq 0.0000 0.26774171 -0.06910749 3.58166846 - 14 Bq 0.0000 -2.84612231 0.39124319 0.34464418 - 15 Bq 0.0000 -3.08363613 0.87809580 1.13357429 - 16 Bq 0.0000 -3.24445997 1.10824721 -0.14838872 - 17 Bq 0.0000 0.15887360 2.76347867 0.24265924 - 18 Bq 0.0000 0.19726269 3.18231536 1.10228189 - 19 Bq 0.0000 -0.12836603 3.62997256 -0.04462301 - 20 Bq -0.8476 -2.00929546 -2.33730351 -3.61424795 - 21 Bq 0.4238 -2.47985872 -3.15242195 -3.95211205 - 22 Bq 0.4238 -2.68347612 -1.66732991 -3.30341551 - 23 Bq -0.8476 -3.15926101 2.70058600 2.42595978 - 24 Bq 0.4238 -3.45498420 3.64243312 2.26636090 - 25 Bq 0.4238 -3.65554890 2.32270809 3.20756533 - 26 Bq -0.8476 1.96614132 2.12339488 2.58335494 - 27 Bq 0.4238 2.05295347 3.09297199 2.35447972 - 28 Bq 0.4238 2.65547537 1.87823549 3.26505577 + 1 K 19.0000 -0.38098977 -0.18827042 0.41292862 Atomic Mass ----------- @@ -25912,74 +22329,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6393825833 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.3292667583 1.7273174673 5.9385720824 + -13.6793589557 -6.7598104602 14.8261168070 - Forming initial guess at 46.3s + Forming initial guess at 46.4s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4114624589765168 - Starting SCF solution at 46.3s + Starting SCF solution at 46.4s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4114624589765168 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4114624589765168 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4114624589765168 Final RHF results ------------------ - Total SCF energy = -593.043003883582 - One-electron energy = -811.880236973697 - Two-electron energy = 219.476615673422 - Nuclear repulsion energy = -0.639382583307 + Total SCF energy = -593.031002613144 + One-electron energy = -812.096287597886 + Two-electron energy = 219.476747443719 + Nuclear repulsion energy = -0.411462458977 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4114624589765168 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00917055 0.04810827 0.16539775 - 2 Bq 0.0000 -0.23986492 -2.77387649 -0.51649385 - 3 Bq 0.0000 -0.79421048 -3.38565908 -0.03247773 - 4 Bq 0.0000 -0.60782960 -3.13850264 -1.32116696 - 5 Bq 0.0000 2.76316839 0.02415987 -0.02205213 - 6 Bq 0.0000 3.47143678 -0.31798901 0.52305173 - 7 Bq 0.0000 3.25505946 -0.30382909 -0.77459148 - 8 Bq 0.0000 -0.16459936 0.54213557 -2.66451375 - 9 Bq 0.0000 0.25081300 1.15981707 -3.26597072 - 10 Bq 0.0000 -0.87414232 0.46864972 -3.30247745 - 11 Bq 0.0000 0.12271933 -0.70469502 2.88106439 - 12 Bq 0.0000 0.88016990 -1.18598365 3.21344739 - 13 Bq 0.0000 0.26774171 -0.06910749 3.58166846 - 14 Bq 0.0000 -2.84612231 0.39124319 0.34464418 - 15 Bq 0.0000 -3.08363613 0.87809580 1.13357429 - 16 Bq 0.0000 -3.24445997 1.10824721 -0.14838872 - 17 Bq 0.0000 0.15887360 2.76347867 0.24265924 - 18 Bq 0.0000 0.19726269 3.18231536 1.10228189 - 19 Bq 0.0000 -0.12836603 3.62997256 -0.04462301 - 20 Bq -0.8476 -2.00929546 -2.33730351 -3.61424795 - 21 Bq 0.4238 -2.47985872 -3.15242195 -3.95211205 - 22 Bq 0.4238 -2.68347612 -1.66732991 -3.30341551 - 23 Bq -0.8476 -3.15926101 2.70058600 2.42595978 - 24 Bq 0.4238 -3.45498420 3.64243312 2.26636090 - 25 Bq 0.4238 -3.65554890 2.32270809 3.20756533 - 26 Bq -0.8476 1.96614132 2.12339488 2.58335494 - 27 Bq 0.4238 2.05295347 3.09297199 2.35447972 - 28 Bq 0.4238 2.65547537 1.87823549 3.26505577 + 1 K 19.0000 -0.38098977 -0.18827042 0.41292862 Atomic Mass ----------- @@ -25987,13 +22387,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6393825833 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.3292667583 1.7273174673 5.9385720824 + -13.6793589557 -6.7598104602 14.8261168070 @@ -26001,41 +22401,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.017330 0.090911 0.312556 -0.001122 -0.002971 -0.003494 - 2 Bq -0.453279 -5.241866 -0.976032 0.000000 0.000000 0.000000 - 3 Bq -1.500840 -6.397968 -0.061374 0.000000 0.000000 0.000000 - 4 Bq -1.148631 -5.930910 -2.496644 0.000000 0.000000 0.000000 - 5 Bq 5.221631 0.045656 -0.041672 0.000000 0.000000 0.000000 - 6 Bq 6.560064 -0.600912 0.988424 0.000000 0.000000 0.000000 - 7 Bq 6.151170 -0.574154 -1.463766 0.000000 0.000000 0.000000 - 8 Bq -0.311048 1.024488 -5.035201 0.000000 0.000000 0.000000 - 9 Bq 0.473968 2.191736 -6.171790 0.000000 0.000000 0.000000 - 10 Bq -1.651889 0.885620 -6.240777 0.000000 0.000000 0.000000 - 11 Bq 0.231906 -1.331680 5.444422 0.000000 0.000000 0.000000 - 12 Bq 1.663280 -2.241184 6.072535 0.000000 0.000000 0.000000 - 13 Bq 0.505958 -0.130594 6.768372 0.000000 0.000000 0.000000 - 14 Bq -5.378391 0.739342 0.651283 0.000000 0.000000 0.000000 - 15 Bq -5.827227 1.659360 2.142145 0.000000 0.000000 0.000000 - 16 Bq -6.131140 2.094284 -0.280414 0.000000 0.000000 0.000000 - 17 Bq 0.300228 5.222217 0.458559 0.000000 0.000000 0.000000 - 18 Bq 0.372772 6.013704 2.083011 0.000000 0.000000 0.000000 - 19 Bq -0.242577 6.859653 -0.084325 0.000000 0.000000 0.000000 - 20 Bq -3.797018 -4.416863 -6.829938 -0.004058 -0.004797 -0.007600 - 21 Bq -4.686253 -5.957214 -7.468409 0.001530 0.001967 0.002531 - 22 Bq -5.071035 -3.150797 -6.242550 0.003047 0.001942 0.003926 - 23 Bq -5.970138 5.103368 4.584399 -0.007206 0.006027 0.005135 - 24 Bq -6.528973 6.883201 4.282801 0.002591 -0.002686 -0.001569 - 25 Bq -6.907986 4.389282 6.061420 0.002961 -0.001836 -0.002456 - 26 Bq 3.715468 4.012634 4.881833 0.008906 0.009438 0.010995 - 27 Bq 3.879520 5.844870 4.449322 -0.003119 -0.004646 -0.003338 - 28 Bq 5.018121 3.549350 6.170061 -0.003528 -0.002438 -0.004130 + 1 K -0.719966 -0.355779 0.780322 -0.004463 0.000115 -0.000126 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.4114624589765168 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -26046,53 +22416,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 28 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00968171 0.04869541 0.16742307 - 2 Bq 0.0000 -0.23927456 -2.77660385 -0.51702069 - 3 Bq 0.0000 -0.79986649 -3.39206239 -0.04500687 - 4 Bq 0.0000 -0.61637874 -3.14874407 -1.31398562 - 5 Bq 0.0000 2.76623116 0.02815326 -0.02110641 - 6 Bq 0.0000 3.47978206 -0.32199457 0.51189586 - 7 Bq 0.0000 3.26571793 -0.30779763 -0.76508153 - 8 Bq 0.0000 -0.16528154 0.54371487 -2.66535350 - 9 Bq 0.0000 0.23950308 1.15912243 -3.27631388 - 10 Bq 0.0000 -0.86767900 0.47877006 -3.31209068 - 11 Bq 0.0000 0.12202143 -0.70609836 2.88464738 - 12 Bq 0.0000 0.88253842 -1.17656804 3.22541380 - 13 Bq 0.0000 0.27948320 -0.07667630 3.58812635 - 14 Bq 0.0000 -2.84956245 0.39004576 0.34415960 - 15 Bq 0.0000 -3.09025072 0.88845169 1.12487092 - 16 Bq 0.0000 -3.24878910 1.11525440 -0.13598570 - 17 Bq 0.0000 0.15631136 2.76595737 0.23970960 - 18 Bq 0.0000 0.19116079 3.19773329 1.09305834 - 19 Bq 0.0000 -0.12862204 3.63909591 -0.02916039 - 20 Bq -0.8476 -2.01032415 -2.33938928 -3.61365340 - 21 Bq 0.4238 -2.48399603 -3.15144988 -3.95452514 - 22 Bq 0.4238 -2.68200088 -1.66710214 -3.30239574 - 23 Bq -0.8476 -3.15867735 2.70110806 2.42474090 - 24 Bq 0.4238 -3.46106880 3.64012801 2.26102909 - 25 Bq 0.4238 -3.64636399 2.32592679 3.21303105 - 26 Bq -0.8476 1.96492393 2.12101082 2.58207289 - 27 Bq 0.4238 2.05257234 3.09058586 2.35350652 - 28 Bq 0.4238 2.65387104 1.87510274 3.26389521 + 1 K 19.0000 -0.34795543 -0.18281914 0.40892403 Atomic Mass ----------- @@ -26100,74 +22443,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6399509377 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.3476198499 1.7483986624 6.0112906872 + -12.4932680947 -6.5640836169 14.6823328679 - Forming initial guess at 46.6s + Forming initial guess at 46.7s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4167226531434143 Starting SCF solution at 46.7s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4167226531434143 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4167226531434143 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4167226531434143 Final RHF results ------------------ - Total SCF energy = -593.043033959748 - One-electron energy = -811.879687373056 - Two-electron energy = 219.476604351014 - Nuclear repulsion energy = -0.639950937706 + Total SCF energy = -593.031279686911 + One-electron energy = -812.091298774894 + Two-electron energy = 219.476741741127 + Nuclear repulsion energy = -0.416722653143 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4167226531434143 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.00968171 0.04869541 0.16742307 - 2 Bq 0.0000 -0.23927456 -2.77660385 -0.51702069 - 3 Bq 0.0000 -0.79986649 -3.39206239 -0.04500687 - 4 Bq 0.0000 -0.61637874 -3.14874407 -1.31398562 - 5 Bq 0.0000 2.76623116 0.02815326 -0.02110641 - 6 Bq 0.0000 3.47978206 -0.32199457 0.51189586 - 7 Bq 0.0000 3.26571793 -0.30779763 -0.76508153 - 8 Bq 0.0000 -0.16528154 0.54371487 -2.66535350 - 9 Bq 0.0000 0.23950308 1.15912243 -3.27631388 - 10 Bq 0.0000 -0.86767900 0.47877006 -3.31209068 - 11 Bq 0.0000 0.12202143 -0.70609836 2.88464738 - 12 Bq 0.0000 0.88253842 -1.17656804 3.22541380 - 13 Bq 0.0000 0.27948320 -0.07667630 3.58812635 - 14 Bq 0.0000 -2.84956245 0.39004576 0.34415960 - 15 Bq 0.0000 -3.09025072 0.88845169 1.12487092 - 16 Bq 0.0000 -3.24878910 1.11525440 -0.13598570 - 17 Bq 0.0000 0.15631136 2.76595737 0.23970960 - 18 Bq 0.0000 0.19116079 3.19773329 1.09305834 - 19 Bq 0.0000 -0.12862204 3.63909591 -0.02916039 - 20 Bq -0.8476 -2.01032415 -2.33938928 -3.61365340 - 21 Bq 0.4238 -2.48399603 -3.15144988 -3.95452514 - 22 Bq 0.4238 -2.68200088 -1.66710214 -3.30239574 - 23 Bq -0.8476 -3.15867735 2.70110806 2.42474090 - 24 Bq 0.4238 -3.46106880 3.64012801 2.26102909 - 25 Bq 0.4238 -3.64636399 2.32592679 3.21303105 - 26 Bq -0.8476 1.96492393 2.12101082 2.58207289 - 27 Bq 0.4238 2.05257234 3.09058586 2.35350652 - 28 Bq 0.4238 2.65387104 1.87510274 3.26389521 + 1 K 19.0000 -0.34795543 -0.18281914 0.40892403 Atomic Mass ----------- @@ -26175,13 +22501,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6399509377 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.3476198499 1.7483986624 6.0112906872 + -12.4932680947 -6.5640836169 14.6823328679 @@ -26189,41 +22515,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.018296 0.092021 0.316384 -0.001129 -0.002982 -0.003510 - 2 Bq -0.452163 -5.247020 -0.977027 0.000000 0.000000 0.000000 - 3 Bq -1.511528 -6.410068 -0.085051 0.000000 0.000000 0.000000 - 4 Bq -1.164787 -5.950264 -2.483073 0.000000 0.000000 0.000000 - 5 Bq 5.227419 0.053202 -0.039885 0.000000 0.000000 0.000000 - 6 Bq 6.575835 -0.608482 0.967343 0.000000 0.000000 0.000000 - 7 Bq 6.171312 -0.581653 -1.445794 0.000000 0.000000 0.000000 - 8 Bq -0.312337 1.027472 -5.036788 0.000000 0.000000 0.000000 - 9 Bq 0.452595 2.190424 -6.191335 0.000000 0.000000 0.000000 - 10 Bq -1.639676 0.904744 -6.258944 0.000000 0.000000 0.000000 - 11 Bq 0.230587 -1.334332 5.451193 0.000000 0.000000 0.000000 - 12 Bq 1.667756 -2.223391 6.095148 0.000000 0.000000 0.000000 - 13 Bq 0.528147 -0.144897 6.780576 0.000000 0.000000 0.000000 - 14 Bq -5.384892 0.737080 0.650367 0.000000 0.000000 0.000000 - 15 Bq -5.839727 1.678930 2.125698 0.000000 0.000000 0.000000 - 16 Bq -6.139321 2.107525 -0.256976 0.000000 0.000000 0.000000 - 17 Bq 0.295386 5.226902 0.452985 0.000000 0.000000 0.000000 - 18 Bq 0.361242 6.042840 2.065581 0.000000 0.000000 0.000000 - 19 Bq -0.243060 6.876894 -0.055105 0.000000 0.000000 0.000000 - 20 Bq -3.798962 -4.420805 -6.828815 -0.004054 -0.004794 -0.007589 - 21 Bq -4.694072 -5.955377 -7.472969 0.001528 0.001962 0.002527 - 22 Bq -5.068247 -3.150366 -6.240623 0.003045 0.001942 0.003926 - 23 Bq -5.969035 5.104354 4.582096 -0.007214 0.006033 0.005133 - 24 Bq -6.540472 6.878845 4.272725 0.002596 -0.002685 -0.001564 - 25 Bq -6.890629 4.395364 6.071748 0.002959 -0.001841 -0.002462 - 26 Bq 3.713168 4.008129 4.879410 0.008932 0.009460 0.011022 - 27 Bq 3.878799 5.840360 4.447482 -0.003127 -0.004655 -0.003343 - 28 Bq 5.015089 3.543430 6.167868 -0.003537 -0.002441 -0.004140 + 1 K -0.657540 -0.345478 0.772754 -0.004476 0.000066 -0.000142 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.4167226531434143 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -26234,53 +22530,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 28 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.01020101 0.04929512 0.16948351 - 2 Bq 0.0000 -0.23906998 -2.77977891 -0.51769070 - 3 Bq 0.0000 -0.80323687 -3.39626685 -0.05131389 - 4 Bq 0.0000 -0.62114684 -3.15480361 -1.31092637 - 5 Bq 0.0000 2.76986240 0.03190241 -0.02023998 - 6 Bq 0.0000 3.48500056 -0.32376305 0.50694926 - 7 Bq 0.0000 3.27140959 -0.30941213 -0.76037773 - 8 Bq 0.0000 -0.16609991 0.54554989 -2.66673885 - 9 Bq 0.0000 0.23381293 1.15947630 -3.28237923 - 10 Bq 0.0000 -0.86488576 0.48423160 -3.31772848 - 11 Bq 0.0000 0.12169897 -0.70745435 2.88871785 - 12 Bq 0.0000 0.88439493 -1.17213381 3.23254464 - 13 Bq 0.0000 0.28581438 -0.08029278 3.59269484 - 14 Bq 0.0000 -2.85332455 0.38936461 0.34379669 - 15 Bq 0.0000 -3.09400973 0.89367512 1.12070760 - 16 Bq 0.0000 -3.25165918 1.11912553 -0.13015226 - 17 Bq 0.0000 0.15358920 2.76910912 0.23699874 - 18 Bq 0.0000 0.18774406 3.20587765 1.08783110 - 19 Bq 0.0000 -0.12969582 3.64575201 -0.02203001 - 20 Bq -0.8476 -2.01136926 -2.34150868 -3.61304595 - 21 Bq 0.4238 -2.48805370 -3.15050901 -3.95698113 - 22 Bq 0.4238 -2.68059681 -1.66697959 -3.30136347 - 23 Bq -0.8476 -3.15807671 2.70163540 2.42351432 - 24 Bq 0.4238 -3.46708017 3.63779019 2.25578930 - 25 Bq 0.4238 -3.63720467 2.32923765 3.21834569 - 26 Bq -0.8476 1.96368119 2.11858965 2.58076718 - 27 Bq 0.4238 2.05215426 3.08816556 2.35252243 - 28 Bq 0.4238 2.65224274 1.87193285 3.26270852 + 1 K 19.0000 -0.31448643 -0.17724423 0.40436885 Atomic Mass ----------- @@ -26288,74 +22557,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6405481267 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.3662653225 1.7699311238 6.0852704633 + -11.2915705863 -6.3639173702 14.5187803289 - Forming initial guess at 47.0s + Forming initial guess at 46.9s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4220722257075574 - Starting SCF solution at 47.0s + Starting SCF solution at 46.9s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4220722257075574 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4220722257075574 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4220722257075574 Final RHF results ------------------ - Total SCF energy = -593.043065556445 - One-electron energy = -811.879121780765 - Two-electron energy = 219.476604351014 - Nuclear repulsion energy = -0.640548126694 + Total SCF energy = -593.031561463553 + One-electron energy = -812.086225301901 + Two-electron energy = 219.476736064056 + Nuclear repulsion energy = -0.422072225708 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4220722257075574 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.01020101 0.04929512 0.16948351 - 2 Bq 0.0000 -0.23906998 -2.77977891 -0.51769070 - 3 Bq 0.0000 -0.80323687 -3.39626685 -0.05131389 - 4 Bq 0.0000 -0.62114684 -3.15480361 -1.31092637 - 5 Bq 0.0000 2.76986240 0.03190241 -0.02023998 - 6 Bq 0.0000 3.48500056 -0.32376305 0.50694926 - 7 Bq 0.0000 3.27140959 -0.30941213 -0.76037773 - 8 Bq 0.0000 -0.16609991 0.54554989 -2.66673885 - 9 Bq 0.0000 0.23381293 1.15947630 -3.28237923 - 10 Bq 0.0000 -0.86488576 0.48423160 -3.31772848 - 11 Bq 0.0000 0.12169897 -0.70745435 2.88871785 - 12 Bq 0.0000 0.88439493 -1.17213381 3.23254464 - 13 Bq 0.0000 0.28581438 -0.08029278 3.59269484 - 14 Bq 0.0000 -2.85332455 0.38936461 0.34379669 - 15 Bq 0.0000 -3.09400973 0.89367512 1.12070760 - 16 Bq 0.0000 -3.25165918 1.11912553 -0.13015226 - 17 Bq 0.0000 0.15358920 2.76910912 0.23699874 - 18 Bq 0.0000 0.18774406 3.20587765 1.08783110 - 19 Bq 0.0000 -0.12969582 3.64575201 -0.02203001 - 20 Bq -0.8476 -2.01136926 -2.34150868 -3.61304595 - 21 Bq 0.4238 -2.48805370 -3.15050901 -3.95698113 - 22 Bq 0.4238 -2.68059681 -1.66697959 -3.30136347 - 23 Bq -0.8476 -3.15807671 2.70163540 2.42351432 - 24 Bq 0.4238 -3.46708017 3.63779019 2.25578930 - 25 Bq 0.4238 -3.63720467 2.32923765 3.21834569 - 26 Bq -0.8476 1.96368119 2.11858965 2.58076718 - 27 Bq 0.4238 2.05215426 3.08816556 2.35252243 - 28 Bq 0.4238 2.65224274 1.87193285 3.26270852 + 1 K 19.0000 -0.31448643 -0.17724423 0.40436885 Atomic Mass ----------- @@ -26363,13 +22615,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6405481267 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.3662653225 1.7699311238 6.0852704633 + -11.2915705863 -6.3639173702 14.5187803289 @@ -26377,41 +22629,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.019277 0.093154 0.320277 -0.001136 -0.002993 -0.003526 - 2 Bq -0.451777 -5.253020 -0.978294 0.000000 0.000000 0.000000 - 3 Bq -1.517898 -6.418014 -0.096969 0.000000 0.000000 0.000000 - 4 Bq -1.173797 -5.961714 -2.477292 0.000000 0.000000 0.000000 - 5 Bq 5.234281 0.060287 -0.038248 0.000000 0.000000 0.000000 - 6 Bq 6.585696 -0.611823 0.957995 0.000000 0.000000 0.000000 - 7 Bq 6.182068 -0.584704 -1.436906 0.000000 0.000000 0.000000 - 8 Bq -0.313883 1.030940 -5.039406 0.000000 0.000000 0.000000 - 9 Bq 0.441842 2.191092 -6.202797 0.000000 0.000000 0.000000 - 10 Bq -1.634397 0.915065 -6.269598 0.000000 0.000000 0.000000 - 11 Bq 0.229978 -1.336895 5.458885 0.000000 0.000000 0.000000 - 12 Bq 1.671264 -2.215012 6.108624 0.000000 0.000000 0.000000 - 13 Bq 0.540111 -0.151731 6.789209 0.000000 0.000000 0.000000 - 14 Bq -5.392002 0.735792 0.649682 0.000000 0.000000 0.000000 - 15 Bq -5.846831 1.688801 2.117830 0.000000 0.000000 0.000000 - 16 Bq -6.144745 2.114841 -0.245952 0.000000 0.000000 0.000000 - 17 Bq 0.290241 5.232857 0.447863 0.000000 0.000000 0.000000 - 18 Bq 0.354785 6.058230 2.055703 0.000000 0.000000 0.000000 - 19 Bq -0.245090 6.889472 -0.041631 0.000000 0.000000 0.000000 - 20 Bq -3.800937 -4.424810 -6.827667 -0.004049 -0.004790 -0.007577 - 21 Bq -4.701740 -5.953599 -7.477610 0.001527 0.001957 0.002523 - 22 Bq -5.065593 -3.150135 -6.238672 0.003043 0.001942 0.003926 - 23 Bq -5.967900 5.105351 4.579778 -0.007221 0.006039 0.005131 - 24 Bq -6.551831 6.874427 4.262824 0.002602 -0.002683 -0.001559 - 25 Bq -6.873320 4.401621 6.081791 0.002957 -0.001846 -0.002469 - 26 Bq 3.710819 4.003554 4.876943 0.008958 0.009483 0.011049 - 27 Bq 3.878009 5.835787 4.445623 -0.003135 -0.004664 -0.003348 - 28 Bq 5.012012 3.537440 6.165625 -0.003546 -0.002444 -0.004149 + 1 K -0.594293 -0.334943 0.764146 -0.004489 0.000018 -0.000159 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.4220722257075574 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -26422,53 +22644,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 28 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.01072895 0.04990797 0.17158044 - 2 Bq 0.0000 -0.23926131 -2.78341186 -0.51850731 - 3 Bq 0.0000 -0.80429198 -3.39827214 -0.05102877 - 4 Bq 0.0000 -0.62200473 -3.15654893 -1.31231168 - 5 Bq 0.0000 2.77407322 0.03540008 -0.01945583 - 6 Bq 0.0000 3.48709497 -0.32323299 0.50858898 - 7 Bq 0.0000 3.27199078 -0.30859108 -0.76080416 - 8 Bq 0.0000 -0.16705767 0.54764614 -2.66868293 - 9 Bq 0.0000 0.23407576 1.16103687 -3.28406313 - 10 Bq 0.0000 -0.86605310 0.48480622 -3.31930242 - 11 Bq 0.0000 0.12176205 -0.70876112 2.89328688 - 12 Bq 0.0000 0.88582238 -1.17299822 3.23467336 - 13 Bq 0.0000 0.28649359 -0.07967998 3.59540482 - 14 Bq 0.0000 -2.85741407 0.38921163 0.34355863 - 15 Bq 0.0000 -3.09483570 0.89359827 1.12142372 - 16 Bq 0.0000 -3.25309288 1.11983718 -0.13128213 - 17 Bq 0.0000 0.15070602 2.77294347 0.23453441 - 18 Bq 0.0000 0.18713846 3.20647609 1.08692583 - 19 Bq 0.0000 -0.13172258 3.65009646 -0.02370177 - 20 Bq -0.8476 -2.01243121 -2.34366207 -3.61242468 - 21 Bq 0.4238 -2.49202480 -3.14960514 -3.95947907 - 22 Bq 0.4238 -2.67927136 -1.66696811 -3.30031820 - 23 Bq -0.8476 -3.15745874 2.70216782 2.42227922 - 24 Bq 0.4238 -3.47300601 3.63542701 2.25064641 - 25 Bq 0.4238 -3.62807192 2.33263932 3.22351109 - 26 Bq -0.8476 1.96241207 2.11612984 2.57943690 - 27 Bq 0.4238 2.05169719 3.08570983 2.35152593 - 28 Bq 0.4238 2.65059008 1.86872529 3.26149452 + 1 K 19.0000 -0.28067335 -0.17151739 0.39925212 Atomic Mass ----------- @@ -26476,74 +22671,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6411762392 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.3852208120 1.7919351946 6.1605603201 + -10.0775187524 -6.1582966783 14.3350651552 - Forming initial guess at 47.3s + Forming initial guess at 47.2s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4274948156496673 - Starting SCF solution at 47.3s + Starting SCF solution at 47.2s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4274948156496673 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4274948156496673 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4274948156496673 Final RHF results ------------------ - Total SCF energy = -593.043098784489 - One-electron energy = -811.878526896335 - Two-electron energy = 219.476604351014 - Nuclear repulsion energy = -0.641176239168 + Total SCF energy = -593.031847081323 + One-electron energy = -812.081082691203 + Two-electron energy = 219.476730425529 + Nuclear repulsion energy = -0.427494815650 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4274948156496673 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.01072895 0.04990797 0.17158044 - 2 Bq 0.0000 -0.23926131 -2.78341186 -0.51850731 - 3 Bq 0.0000 -0.80429198 -3.39827214 -0.05102877 - 4 Bq 0.0000 -0.62200473 -3.15654893 -1.31231168 - 5 Bq 0.0000 2.77407322 0.03540008 -0.01945583 - 6 Bq 0.0000 3.48709497 -0.32323299 0.50858898 - 7 Bq 0.0000 3.27199078 -0.30859108 -0.76080416 - 8 Bq 0.0000 -0.16705767 0.54764614 -2.66868293 - 9 Bq 0.0000 0.23407576 1.16103687 -3.28406313 - 10 Bq 0.0000 -0.86605310 0.48480622 -3.31930242 - 11 Bq 0.0000 0.12176205 -0.70876112 2.89328688 - 12 Bq 0.0000 0.88582238 -1.17299822 3.23467336 - 13 Bq 0.0000 0.28649359 -0.07967998 3.59540482 - 14 Bq 0.0000 -2.85741407 0.38921163 0.34355863 - 15 Bq 0.0000 -3.09483570 0.89359827 1.12142372 - 16 Bq 0.0000 -3.25309288 1.11983718 -0.13128213 - 17 Bq 0.0000 0.15070602 2.77294347 0.23453441 - 18 Bq 0.0000 0.18713846 3.20647609 1.08692583 - 19 Bq 0.0000 -0.13172258 3.65009646 -0.02370177 - 20 Bq -0.8476 -2.01243121 -2.34366207 -3.61242468 - 21 Bq 0.4238 -2.49202480 -3.14960514 -3.95947907 - 22 Bq 0.4238 -2.67927136 -1.66696811 -3.30031820 - 23 Bq -0.8476 -3.15745874 2.70216782 2.42227922 - 24 Bq 0.4238 -3.47300601 3.63542701 2.25064641 - 25 Bq 0.4238 -3.62807192 2.33263932 3.22351109 - 26 Bq -0.8476 1.96241207 2.11612984 2.57943690 - 27 Bq 0.4238 2.05169719 3.08570983 2.35152593 - 28 Bq 0.4238 2.65059008 1.86872529 3.26149452 + 1 K 19.0000 -0.28067335 -0.17151739 0.39925212 Atomic Mass ----------- @@ -26551,13 +22729,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6411762392 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.3852208120 1.7919351946 6.1605603201 + -10.0775187524 -6.1582966783 14.3350651552 @@ -26565,41 +22743,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.020275 0.094312 0.324240 -0.001143 -0.003004 -0.003542 - 2 Bq -0.452138 -5.259886 -0.979837 0.000000 0.000000 0.000000 - 3 Bq -1.519891 -6.421803 -0.096430 0.000000 0.000000 0.000000 - 4 Bq -1.175419 -5.965013 -2.479909 0.000000 0.000000 0.000000 - 5 Bq 5.242238 0.066896 -0.036766 0.000000 0.000000 0.000000 - 6 Bq 6.589654 -0.610822 0.961094 0.000000 0.000000 0.000000 - 7 Bq 6.183166 -0.583153 -1.437711 0.000000 0.000000 0.000000 - 8 Bq -0.315693 1.034901 -5.043079 0.000000 0.000000 0.000000 - 9 Bq 0.442339 2.194042 -6.205979 0.000000 0.000000 0.000000 - 10 Bq -1.636603 0.916151 -6.272572 0.000000 0.000000 0.000000 - 11 Bq 0.230097 -1.339364 5.467519 0.000000 0.000000 0.000000 - 12 Bq 1.673962 -2.216645 6.112646 0.000000 0.000000 0.000000 - 13 Bq 0.541394 -0.150573 6.794330 0.000000 0.000000 0.000000 - 14 Bq -5.399730 0.735503 0.649232 0.000000 0.000000 0.000000 - 15 Bq -5.848391 1.688656 2.119184 0.000000 0.000000 0.000000 - 16 Bq -6.147454 2.116185 -0.248087 0.000000 0.000000 0.000000 - 17 Bq 0.284793 5.240103 0.443206 0.000000 0.000000 0.000000 - 18 Bq 0.353640 6.059361 2.053992 0.000000 0.000000 0.000000 - 19 Bq -0.248920 6.897682 -0.044790 0.000000 0.000000 0.000000 - 20 Bq -3.802944 -4.428879 -6.826493 -0.004045 -0.004786 -0.007566 - 21 Bq -4.709244 -5.951891 -7.482330 0.001526 0.001951 0.002519 - 22 Bq -5.063089 -3.150113 -6.236697 0.003041 0.001942 0.003926 - 23 Bq -5.966732 5.106357 4.577444 -0.007229 0.006046 0.005129 - 24 Bq -6.563030 6.869961 4.253105 0.002608 -0.002682 -0.001554 - 25 Bq -6.856062 4.408049 6.091553 0.002955 -0.001852 -0.002476 - 26 Bq 3.708421 3.998906 4.874429 0.008985 0.009506 0.011077 - 27 Bq 3.877145 5.831146 4.443740 -0.003143 -0.004673 -0.003354 - 28 Bq 5.008889 3.531379 6.163331 -0.003556 -0.002447 -0.004159 + 1 K -0.530396 -0.324121 0.754477 -0.004500 -0.000030 -0.000177 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.4274948156496673 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -26610,53 +22758,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 28 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.01126588 0.05053437 0.17371452 - 2 Bq 0.0000 -0.23985087 -2.78750340 -0.51947089 - 3 Bq 0.0000 -0.80300980 -3.39807132 -0.04417327 - 4 Bq 0.0000 -0.61893862 -3.15398374 -1.31811586 - 5 Bq 0.0000 2.77886365 0.03864324 -0.01875549 - 6 Bq 0.0000 3.48607636 -0.32038124 0.51678219 - 7 Bq 0.0000 3.26745997 -0.30530010 -0.76630198 - 8 Bq 0.0000 -0.16815522 0.55000395 -2.67118794 - 9 Bq 0.0000 0.24027167 1.16379190 -3.28135253 - 10 Bq 0.0000 -0.87115731 0.48050599 -3.31679405 - 11 Bq 0.0000 0.12221311 -0.71001773 2.89835514 - 12 Bq 0.0000 0.88678838 -1.17914824 3.23180711 - 13 Bq 0.0000 0.28151485 -0.07486935 3.59625102 - 14 Bq 0.0000 -2.86183010 0.38958930 0.34344646 - 15 Bq 0.0000 -3.09274036 0.88819961 1.12697514 - 16 Bq 0.0000 -3.25310166 1.11736906 -0.13934992 - 17 Bq 0.0000 0.14766297 2.77746174 0.23232244 - 18 Bq 0.0000 0.18932952 3.19948647 1.09023154 - 19 Bq 0.0000 -0.13471758 3.65215870 -0.03416523 - 20 Bq -0.8476 -2.01351005 -2.34584902 -3.61178892 - 21 Bq 0.4238 -2.49590073 -3.14874430 -3.96201654 - 22 Bq 0.4238 -2.67803266 -1.66707353 -3.29925973 - 23 Bq -0.8476 -3.15682331 2.70270496 2.42103522 - 24 Bq 0.4238 -3.47883189 3.63304680 2.24560672 - 25 Bq 0.4238 -3.61896962 2.33612920 3.22852739 - 26 Bq -0.8476 1.96111596 2.11363069 2.57808159 - 27 Bq 0.4238 2.05119919 3.08321795 2.35051587 - 28 Bq 0.4238 2.64891322 1.86548062 3.26025243 + 1 K 19.0000 -0.24658904 -0.16561759 0.39356894 Atomic Mass ----------- @@ -26664,74 +22785,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6418370316 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.4044990805 1.8144263111 6.2371840213 + -8.8537286602 -5.9464654860 14.1310115186 - Forming initial guess at 47.6s + Forming initial guess at 47.4s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4329768264376294 - Starting SCF solution at 47.6s + Starting SCF solution at 47.4s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4329768264376294 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4329768264376294 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4329768264376294 Final RHF results ------------------ - Total SCF energy = -593.043133738971 - One-electron energy = -811.877889146798 - Two-electron energy = 219.476592439401 - Nuclear repulsion energy = -0.641837031575 + Total SCF energy = -593.032135824047 + One-electron energy = -812.075883836433 + Two-electron energy = 219.476724838823 + Nuclear repulsion energy = -0.432976826438 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4329768264376294 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.01126588 0.05053437 0.17371452 - 2 Bq 0.0000 -0.23985087 -2.78750340 -0.51947089 - 3 Bq 0.0000 -0.80300980 -3.39807132 -0.04417327 - 4 Bq 0.0000 -0.61893862 -3.15398374 -1.31811586 - 5 Bq 0.0000 2.77886365 0.03864324 -0.01875549 - 6 Bq 0.0000 3.48607636 -0.32038124 0.51678219 - 7 Bq 0.0000 3.26745997 -0.30530010 -0.76630198 - 8 Bq 0.0000 -0.16815522 0.55000395 -2.67118794 - 9 Bq 0.0000 0.24027167 1.16379190 -3.28135253 - 10 Bq 0.0000 -0.87115731 0.48050599 -3.31679405 - 11 Bq 0.0000 0.12221311 -0.71001773 2.89835514 - 12 Bq 0.0000 0.88678838 -1.17914824 3.23180711 - 13 Bq 0.0000 0.28151485 -0.07486935 3.59625102 - 14 Bq 0.0000 -2.86183010 0.38958930 0.34344646 - 15 Bq 0.0000 -3.09274036 0.88819961 1.12697514 - 16 Bq 0.0000 -3.25310166 1.11736906 -0.13934992 - 17 Bq 0.0000 0.14766297 2.77746174 0.23232244 - 18 Bq 0.0000 0.18932952 3.19948647 1.09023154 - 19 Bq 0.0000 -0.13471758 3.65215870 -0.03416523 - 20 Bq -0.8476 -2.01351005 -2.34584902 -3.61178892 - 21 Bq 0.4238 -2.49590073 -3.14874430 -3.96201654 - 22 Bq 0.4238 -2.67803266 -1.66707353 -3.29925973 - 23 Bq -0.8476 -3.15682331 2.70270496 2.42103522 - 24 Bq 0.4238 -3.47883189 3.63304680 2.24560672 - 25 Bq 0.4238 -3.61896962 2.33612920 3.22852739 - 26 Bq -0.8476 1.96111596 2.11363069 2.57808159 - 27 Bq 0.4238 2.05119919 3.08321795 2.35051587 - 28 Bq 0.4238 2.64891322 1.86548062 3.26025243 + 1 K 19.0000 -0.24658904 -0.16561759 0.39356894 Atomic Mass ----------- @@ -26739,13 +22843,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6418370316 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.4044990805 1.8144263111 6.2371840213 + -8.8537286602 -5.9464654860 14.1310115186 @@ -26753,41 +22857,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.021289 0.095496 0.328273 -0.001150 -0.003016 -0.003558 - 2 Bq -0.453252 -5.267618 -0.981658 0.000000 0.000000 0.000000 - 3 Bq -1.517468 -6.421424 -0.083475 0.000000 0.000000 0.000000 - 4 Bq -1.169624 -5.960165 -2.490878 0.000000 0.000000 0.000000 - 5 Bq 5.251291 0.073025 -0.035443 0.000000 0.000000 0.000000 - 6 Bq 6.587729 -0.605433 0.976577 0.000000 0.000000 0.000000 - 7 Bq 6.174604 -0.576934 -1.448101 0.000000 0.000000 0.000000 - 8 Bq -0.317767 1.039357 -5.047813 0.000000 0.000000 0.000000 - 9 Bq 0.454048 2.199248 -6.200857 0.000000 0.000000 0.000000 - 10 Bq -1.646249 0.908025 -6.267832 0.000000 0.000000 0.000000 - 11 Bq 0.230949 -1.341739 5.477097 0.000000 0.000000 0.000000 - 12 Bq 1.675787 -2.228267 6.107230 0.000000 0.000000 0.000000 - 13 Bq 0.531986 -0.141483 6.795929 0.000000 0.000000 0.000000 - 14 Bq -5.408075 0.736217 0.649020 0.000000 0.000000 0.000000 - 15 Bq -5.844432 1.678454 2.129674 0.000000 0.000000 0.000000 - 16 Bq -6.147471 2.111521 -0.263333 0.000000 0.000000 0.000000 - 17 Bq 0.279043 5.248642 0.439026 0.000000 0.000000 0.000000 - 18 Bq 0.357781 6.046153 2.060239 0.000000 0.000000 0.000000 - 19 Bq -0.254579 6.901579 -0.064563 0.000000 0.000000 0.000000 - 20 Bq -3.804982 -4.433012 -6.825291 -0.004040 -0.004783 -0.007554 - 21 Bq -4.716568 -5.950264 -7.487126 0.001525 0.001946 0.002515 - 22 Bq -5.060748 -3.150312 -6.234697 0.003039 0.001942 0.003926 - 23 Bq -5.965531 5.107372 4.575093 -0.007237 0.006052 0.005127 - 24 Bq -6.574039 6.865463 4.243581 0.002613 -0.002681 -0.001549 - 25 Bq -6.838861 4.414644 6.101032 0.002953 -0.001857 -0.002482 - 26 Bq 3.705972 3.994183 4.871868 0.009013 0.009530 0.011105 - 27 Bq 3.876204 5.826437 4.441831 -0.003151 -0.004682 -0.003359 - 28 Bq 5.005720 3.525247 6.160984 -0.003565 -0.002451 -0.004170 + 1 K -0.465986 -0.312972 0.743737 -0.004509 -0.000077 -0.000195 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.4329768264376294 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -26798,53 +22872,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 28 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.01181194 0.05117455 0.17588540 - 2 Bq 0.0000 -0.24083209 -2.79204333 -0.52057840 - 3 Bq 0.0000 -0.79938287 -3.39565676 -0.03116972 - 4 Bq 0.0000 -0.61205809 -3.14725537 -1.32795980 - 5 Bq 0.0000 2.78422071 0.04163357 -0.01813898 - 6 Bq 0.0000 3.48197210 -0.31522984 0.53107911 - 7 Bq 0.0000 3.25796958 -0.29955939 -0.77642547 - 8 Bq 0.0000 -0.16938985 0.55261769 -2.67424362 - 9 Bq 0.0000 0.25201988 1.16755917 -3.27433513 - 10 Bq 0.0000 -0.87985581 0.47159092 -3.31026394 - 11 Bq 0.0000 0.12304598 -0.71122410 2.90391143 - 12 Bq 0.0000 0.88715013 -1.19023358 3.22413598 - 13 Bq 0.0000 0.27111808 -0.06620549 3.59519626 - 14 Bq 0.0000 -2.86656425 0.39048944 0.34345867 - 15 Bq 0.0000 -3.08783050 0.87761646 1.13693047 - 16 Bq 0.0000 -3.25168829 1.11171171 -0.15390134 - 17 Bq 0.0000 0.14446407 2.78265501 0.23036634 - 18 Bq 0.0000 0.19415654 3.18511803 1.09720149 - 19 Bq 0.0000 -0.13857375 3.65184372 -0.05291740 - 20 Bq -0.8476 -2.01460532 -2.34806801 -3.61113825 - 21 Bq 0.4238 -2.49967118 -3.14793321 -3.96458943 - 22 Bq 0.4238 -2.67688949 -1.66730156 -3.29818829 - 23 Bq -0.8476 -3.15617060 2.70324620 2.41978258 - 24 Bq 0.4238 -3.48454077 3.63065944 2.24067833 - 25 Bq 0.4238 -3.60990576 2.33970285 3.23339258 - 26 Bq -0.8476 1.95979288 2.11109267 2.57670139 - 27 Bq 0.4238 2.05065858 3.08069039 2.34949157 - 28 Bq 0.4238 2.64721304 1.86220091 3.25898212 + 1 K 19.0000 -0.21229169 -0.15953003 0.38732050 Atomic Mass ----------- @@ -26852,74 +22899,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6425319478 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.4241051408 1.8374115542 6.3151290237 + -7.6222892598 -5.7278928249 13.9066628199 - Forming initial guess at 47.9s + Forming initial guess at 47.8s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4385067825495035 - Starting SCF solution at 47.9s + Starting SCF solution at 47.8s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4385067825495035 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4385067825495035 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4385067825495035 Final RHF results ------------------ - Total SCF energy = -593.043170492465 - One-electron energy = -811.877230984028 - Two-electron energy = 219.476592439401 - Nuclear repulsion energy = -0.642531947838 + Total SCF energy = -593.032427087279 + One-electron energy = -812.070639618101 + Two-electron energy = 219.476719313372 + Nuclear repulsion energy = -0.438506782550 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4385067825495035 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.01181194 0.05117455 0.17588540 - 2 Bq 0.0000 -0.24083209 -2.79204333 -0.52057840 - 3 Bq 0.0000 -0.79938287 -3.39565676 -0.03116972 - 4 Bq 0.0000 -0.61205809 -3.14725537 -1.32795980 - 5 Bq 0.0000 2.78422071 0.04163357 -0.01813898 - 6 Bq 0.0000 3.48197210 -0.31522984 0.53107911 - 7 Bq 0.0000 3.25796958 -0.29955939 -0.77642547 - 8 Bq 0.0000 -0.16938985 0.55261769 -2.67424362 - 9 Bq 0.0000 0.25201988 1.16755917 -3.27433513 - 10 Bq 0.0000 -0.87985581 0.47159092 -3.31026394 - 11 Bq 0.0000 0.12304598 -0.71122410 2.90391143 - 12 Bq 0.0000 0.88715013 -1.19023358 3.22413598 - 13 Bq 0.0000 0.27111808 -0.06620549 3.59519626 - 14 Bq 0.0000 -2.86656425 0.39048944 0.34345867 - 15 Bq 0.0000 -3.08783050 0.87761646 1.13693047 - 16 Bq 0.0000 -3.25168829 1.11171171 -0.15390134 - 17 Bq 0.0000 0.14446407 2.78265501 0.23036634 - 18 Bq 0.0000 0.19415654 3.18511803 1.09720149 - 19 Bq 0.0000 -0.13857375 3.65184372 -0.05291740 - 20 Bq -0.8476 -2.01460532 -2.34806801 -3.61113825 - 21 Bq 0.4238 -2.49967118 -3.14793321 -3.96458943 - 22 Bq 0.4238 -2.67688949 -1.66730156 -3.29818829 - 23 Bq -0.8476 -3.15617060 2.70324620 2.41978258 - 24 Bq 0.4238 -3.48454077 3.63065944 2.24067833 - 25 Bq 0.4238 -3.60990576 2.33970285 3.23339258 - 26 Bq -0.8476 1.95979288 2.11109267 2.57670139 - 27 Bq 0.4238 2.05065858 3.08069039 2.34949157 - 28 Bq 0.4238 2.64721304 1.86220091 3.25898212 + 1 K 19.0000 -0.21229169 -0.15953003 0.38732050 Atomic Mass ----------- @@ -26927,13 +22957,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6425319478 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.4241051408 1.8374115542 6.3151290237 + -7.6222892598 -5.7278928249 13.9066628199 @@ -26941,41 +22971,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.022321 0.096706 0.332375 -0.001158 -0.003028 -0.003575 - 2 Bq -0.455107 -5.276197 -0.983751 0.000000 0.000000 0.000000 - 3 Bq -1.510615 -6.416861 -0.058902 0.000000 0.000000 0.000000 - 4 Bq -1.156622 -5.947450 -2.509480 0.000000 0.000000 0.000000 - 5 Bq 5.261414 0.078676 -0.034278 0.000000 0.000000 0.000000 - 6 Bq 6.579973 -0.595698 1.003594 0.000000 0.000000 0.000000 - 7 Bq 6.156670 -0.566085 -1.467231 0.000000 0.000000 0.000000 - 8 Bq -0.320100 1.044296 -5.053588 0.000000 0.000000 0.000000 - 9 Bq 0.476249 2.206367 -6.187596 0.000000 0.000000 0.000000 - 10 Bq -1.662686 0.891178 -6.255492 0.000000 0.000000 0.000000 - 11 Bq 0.232523 -1.344019 5.487597 0.000000 0.000000 0.000000 - 12 Bq 1.676471 -2.249215 6.092734 0.000000 0.000000 0.000000 - 13 Bq 0.512339 -0.125110 6.793936 0.000000 0.000000 0.000000 - 14 Bq -5.417021 0.737918 0.649043 0.000000 0.000000 0.000000 - 15 Bq -5.835154 1.658455 2.148487 0.000000 0.000000 0.000000 - 16 Bq -6.144800 2.100831 -0.290831 0.000000 0.000000 0.000000 - 17 Bq 0.272998 5.258455 0.435329 0.000000 0.000000 0.000000 - 18 Bq 0.366903 6.019000 2.073410 0.000000 0.000000 0.000000 - 19 Bq -0.261866 6.900984 -0.099999 0.000000 0.000000 0.000000 - 20 Bq -3.807052 -4.437205 -6.824062 -0.004035 -0.004779 -0.007542 - 21 Bq -4.723694 -5.948731 -7.491988 0.001523 0.001941 0.002512 - 22 Bq -5.058588 -3.150743 -6.232672 0.003037 0.001942 0.003925 - 23 Bq -5.964298 5.108395 4.572726 -0.007245 0.006059 0.005124 - 24 Bq -6.584827 6.860952 4.234268 0.002619 -0.002679 -0.001545 - 25 Bq -6.821733 4.421397 6.110226 0.002951 -0.001863 -0.002489 - 26 Bq 3.703472 3.989387 4.869260 0.009041 0.009554 0.011134 - 27 Bq 3.875183 5.821661 4.439895 -0.003159 -0.004692 -0.003364 - 28 Bq 5.002507 3.519049 6.158583 -0.003575 -0.002454 -0.004180 + 1 K -0.401173 -0.301468 0.731930 -0.004517 -0.000122 -0.000214 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.4385067825495035 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -26986,53 +22986,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 28 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.01236708 0.05182848 0.17809187 - 2 Bq 0.0000 -0.24218692 -2.79700816 -0.52182256 - 3 Bq 0.0000 -0.79344385 -3.39104695 -0.01282088 - 4 Bq 0.0000 -0.60161371 -3.13667105 -1.34114575 - 5 Bq 0.0000 2.79011509 0.04438000 -0.01760398 - 6 Bq 0.0000 3.47485839 -0.30786450 0.55063826 - 7 Bq 0.0000 3.24385189 -0.29146288 -0.79037917 - 8 Bq 0.0000 -0.17075490 0.55547436 -2.67782374 - 9 Bq 0.0000 0.26859648 1.17201407 -3.26322797 - 10 Bq 0.0000 -0.89151890 0.45856646 -3.29988251 - 11 Bq 0.0000 0.12424319 -0.71238164 2.90993013 - 12 Bq 0.0000 0.88668868 -1.20558624 3.21204782 - 13 Bq 0.0000 0.25579723 -0.05431800 3.59220191 - 14 Bq 0.0000 -2.87159903 0.39188921 0.34359023 - 15 Bq 0.0000 -3.08031967 0.86217214 1.15050943 - 16 Bq 0.0000 -3.24886535 1.10290329 -0.17407578 - 17 Bq 0.0000 0.14111703 2.78849850 0.22866413 - 18 Bq 0.0000 0.20131251 3.16387137 1.10691290 - 19 Bq 0.0000 -0.14307817 3.64898636 -0.07897645 - 20 Bq -0.8476 -2.01571611 -2.35031656 -3.61047249 - 21 Bq 0.4238 -2.50332464 -3.14717914 -3.96719217 - 22 Bq 0.4238 -2.67585108 -1.66765756 -3.29710454 - 23 Bq -0.8476 -3.15550101 2.70379070 2.41852205 - 24 Bq 0.4238 -3.49011377 3.62827613 2.23587046 - 25 Bq 0.4238 -3.60089150 2.34335413 3.23810329 - 26 Bq -0.8476 1.95844337 2.10851723 2.57529696 - 27 Bq 0.4238 2.05007389 3.07812858 2.34845275 - 28 Bq 0.4238 2.64549107 1.85888954 3.25768398 + 1 K 19.0000 -0.17782758 -0.15324533 0.38051399 Atomic Mass ----------- @@ -27040,74 +23013,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6432621332 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.4440375095 1.8608909983 6.3943520133 + -6.3848625724 -5.5022420088 13.6622763386 - Forming initial guess at 48.2s + Forming initial guess at 48.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4440748702009653 - Starting SCF solution at 48.2s + Starting SCF solution at 48.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4440748702009653 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4440748702009653 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4440748702009653 Final RHF results ------------------ - Total SCF energy = -593.043209106010 - One-electron energy = -811.876539412188 - Two-electron energy = 219.476592439401 - Nuclear repulsion energy = -0.643262133223 + Total SCF energy = -593.032720354063 + One-electron energy = -812.065359341305 + Two-electron energy = 219.476713857443 + Nuclear repulsion energy = -0.444074870201 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4440748702009653 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.01236708 0.05182848 0.17809187 - 2 Bq 0.0000 -0.24218692 -2.79700816 -0.52182256 - 3 Bq 0.0000 -0.79344385 -3.39104695 -0.01282088 - 4 Bq 0.0000 -0.60161371 -3.13667105 -1.34114575 - 5 Bq 0.0000 2.79011509 0.04438000 -0.01760398 - 6 Bq 0.0000 3.47485839 -0.30786450 0.55063826 - 7 Bq 0.0000 3.24385189 -0.29146288 -0.79037917 - 8 Bq 0.0000 -0.17075490 0.55547436 -2.67782374 - 9 Bq 0.0000 0.26859648 1.17201407 -3.26322797 - 10 Bq 0.0000 -0.89151890 0.45856646 -3.29988251 - 11 Bq 0.0000 0.12424319 -0.71238164 2.90993013 - 12 Bq 0.0000 0.88668868 -1.20558624 3.21204782 - 13 Bq 0.0000 0.25579723 -0.05431800 3.59220191 - 14 Bq 0.0000 -2.87159903 0.39188921 0.34359023 - 15 Bq 0.0000 -3.08031967 0.86217214 1.15050943 - 16 Bq 0.0000 -3.24886535 1.10290329 -0.17407578 - 17 Bq 0.0000 0.14111703 2.78849850 0.22866413 - 18 Bq 0.0000 0.20131251 3.16387137 1.10691290 - 19 Bq 0.0000 -0.14307817 3.64898636 -0.07897645 - 20 Bq -0.8476 -2.01571611 -2.35031656 -3.61047249 - 21 Bq 0.4238 -2.50332464 -3.14717914 -3.96719217 - 22 Bq 0.4238 -2.67585108 -1.66765756 -3.29710454 - 23 Bq -0.8476 -3.15550101 2.70379070 2.41852205 - 24 Bq 0.4238 -3.49011377 3.62827613 2.23587046 - 25 Bq 0.4238 -3.60089150 2.34335413 3.23810329 - 26 Bq -0.8476 1.95844337 2.10851723 2.57529696 - 27 Bq 0.4238 2.05007389 3.07812858 2.34845275 - 28 Bq 0.4238 2.64549107 1.85888954 3.25768398 + 1 K 19.0000 -0.17782758 -0.15324533 0.38051399 Atomic Mass ----------- @@ -27115,13 +23071,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6432621332 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.4440375095 1.8608909983 6.3943520133 + -6.3848625724 -5.5022420088 13.6622763386 @@ -27129,41 +23085,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.023370 0.097942 0.336545 -0.001165 -0.003039 -0.003592 - 2 Bq -0.457667 -5.285579 -0.986102 0.000000 0.000000 0.000000 - 3 Bq -1.499391 -6.408150 -0.024228 0.000000 0.000000 0.000000 - 4 Bq -1.136885 -5.927449 -2.534398 0.000000 0.000000 0.000000 - 5 Bq 5.272553 0.083866 -0.033267 0.000000 0.000000 0.000000 - 6 Bq 6.566530 -0.581780 1.040555 0.000000 0.000000 0.000000 - 7 Bq 6.129991 -0.550785 -1.493600 0.000000 0.000000 0.000000 - 8 Bq -0.322680 1.049694 -5.060353 0.000000 0.000000 0.000000 - 9 Bq 0.507574 2.214785 -6.166607 0.000000 0.000000 0.000000 - 10 Bq -1.684726 0.866565 -6.235874 0.000000 0.000000 0.000000 - 11 Bq 0.234786 -1.346206 5.498971 0.000000 0.000000 0.000000 - 12 Bq 1.675599 -2.278228 6.069890 0.000000 0.000000 0.000000 - 13 Bq 0.483387 -0.102646 6.788277 0.000000 0.000000 0.000000 - 14 Bq -5.426535 0.740563 0.649291 0.000000 0.000000 0.000000 - 15 Bq -5.820960 1.629269 2.174148 0.000000 0.000000 0.000000 - 16 Bq -6.139465 2.084185 -0.328956 0.000000 0.000000 0.000000 - 17 Bq 0.266673 5.269498 0.432113 0.000000 0.000000 0.000000 - 18 Bq 0.380425 5.978850 2.091762 0.000000 0.000000 0.000000 - 19 Bq -0.270379 6.895584 -0.149244 0.000000 0.000000 0.000000 - 20 Bq -3.809151 -4.441454 -6.822804 -0.004030 -0.004775 -0.007530 - 21 Bq -4.730598 -5.947306 -7.496906 0.001522 0.001935 0.002508 - 22 Bq -5.056625 -3.151416 -6.230624 0.003035 0.001942 0.003924 - 23 Bq -5.963032 5.109424 4.570344 -0.007253 0.006065 0.005122 - 24 Bq -6.595359 6.856448 4.225183 0.002625 -0.002678 -0.001540 - 25 Bq -6.804698 4.428297 6.119128 0.002949 -0.001868 -0.002495 - 26 Bq 3.700921 3.984520 4.866606 0.009070 0.009578 0.011164 - 27 Bq 3.874078 5.816820 4.437932 -0.003167 -0.004702 -0.003370 - 28 Bq 4.999253 3.512792 6.156130 -0.003585 -0.002458 -0.004191 + 1 K -0.336045 -0.289592 0.719067 -0.004524 -0.000166 -0.000233 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.4440748702009653 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -27174,53 +23100,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 28 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.01293121 0.05249612 0.18033236 - 2 Bq 0.0000 -0.24388212 -2.80235837 -0.52319080 - 3 Bq 0.0000 -0.78530438 -3.38432806 0.00974655 - 4 Bq 0.0000 -0.58801663 -3.12271390 -1.35673318 - 5 Bq 0.0000 2.79649730 0.04690284 -0.01714470 - 6 Bq 0.0000 3.46491043 -0.29846061 0.57429167 - 7 Bq 0.0000 3.22564682 -0.28120353 -0.80709797 - 8 Bq 0.0000 -0.17223887 0.55855196 -2.68188142 - 9 Bq 0.0000 0.28898504 1.17674316 -3.24841575 - 10 Bq 0.0000 -0.90529879 0.44216383 -3.28597257 - 11 Bq 0.0000 0.12577243 -0.71349433 2.91636863 - 12 Bq 0.0000 0.88516913 -1.22427207 3.19613951 - 13 Bq 0.0000 0.23629749 -0.04005857 3.58727668 - 14 Bq 0.0000 -2.87690636 0.39374554 0.34383118 - 15 Bq 0.0000 -3.07053970 0.84240723 1.16666641 - 16 Bq 0.0000 -3.24468418 1.09108558 -0.19866815 - 17 Bq 0.0000 0.13763405 2.79494399 0.22720360 - 18 Bq 0.0000 0.21035495 3.13657858 1.11818469 - 19 Bq 0.0000 -0.14794612 3.64344668 -0.11093301 - 20 Bq -0.8476 -2.01684131 -2.35259176 -3.60979158 - 21 Bq 0.4238 -2.50684944 -3.14648961 -3.96981827 - 22 Bq 0.4238 -2.67492663 -1.66814650 -3.29600924 - 23 Bq -0.8476 -3.15481509 2.70433754 2.41725463 - 24 Bq 0.4238 -3.49553166 3.62590881 2.23119218 - 25 Bq 0.4238 -3.59193906 2.34707596 3.24265599 - 26 Bq -0.8476 1.95706819 2.10590627 2.57386922 - 27 Bq 0.4238 2.04944385 3.07553440 2.34739930 - 28 Bq 0.4238 2.64374907 1.85555038 3.25635869 + 1 K 19.0000 -0.14323363 -0.14675875 0.37316220 Atomic Mass ----------- @@ -27228,74 +23127,171 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6440285618 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.4642923106 1.8848624702 6.4747960226 + -5.1427739178 -5.2693426469 13.3983117035 + + + + Forming initial guess at 48.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4496729681352996 + + Starting SCF solution at 48.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4496729681352996 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4496729681352996 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4496729681352996 + + + Final RHF results + ------------------ + + Total SCF energy = -593.033015196609 + One-electron energy = -812.060050705813 + Two-electron energy = 219.476708477339 + Nuclear repulsion energy = -0.449672968135 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4496729681352996 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.14323363 -0.14675875 0.37316220 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -5.1427739178 -5.2693426469 13.3983117035 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.270672 -0.277334 0.705174 -0.004529 -0.000208 -0.000253 + + Bq nuclear interaction energy = -0.4496729681352996 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.10853960 -0.14006946 0.36528309 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -3.8970920869 -5.0291649520 13.1154138700 Forming initial guess at 48.5s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4552938311857156 - Starting SCF solution at 48.5s + Starting SCF solution at 48.6s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4552938311857156 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4552938311857156 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4552938311857156 Final RHF results ------------------ - Total SCF energy = -593.043249633572 - One-electron energy = -811.875800446561 - Two-electron energy = 219.476579374782 - Nuclear repulsion energy = -0.644028561793 + Total SCF energy = -593.033311233262 + One-electron energy = -812.054720580350 + Two-electron energy = 219.476703178274 + Nuclear repulsion energy = -0.455293831186 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4552938311857156 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.01293121 0.05249612 0.18033236 - 2 Bq 0.0000 -0.24388212 -2.80235837 -0.52319080 - 3 Bq 0.0000 -0.78530438 -3.38432806 0.00974655 - 4 Bq 0.0000 -0.58801663 -3.12271390 -1.35673318 - 5 Bq 0.0000 2.79649730 0.04690284 -0.01714470 - 6 Bq 0.0000 3.46491043 -0.29846061 0.57429167 - 7 Bq 0.0000 3.22564682 -0.28120353 -0.80709797 - 8 Bq 0.0000 -0.17223887 0.55855196 -2.68188142 - 9 Bq 0.0000 0.28898504 1.17674316 -3.24841575 - 10 Bq 0.0000 -0.90529879 0.44216383 -3.28597257 - 11 Bq 0.0000 0.12577243 -0.71349433 2.91636863 - 12 Bq 0.0000 0.88516913 -1.22427207 3.19613951 - 13 Bq 0.0000 0.23629749 -0.04005857 3.58727668 - 14 Bq 0.0000 -2.87690636 0.39374554 0.34383118 - 15 Bq 0.0000 -3.07053970 0.84240723 1.16666641 - 16 Bq 0.0000 -3.24468418 1.09108558 -0.19866815 - 17 Bq 0.0000 0.13763405 2.79494399 0.22720360 - 18 Bq 0.0000 0.21035495 3.13657858 1.11818469 - 19 Bq 0.0000 -0.14794612 3.64344668 -0.11093301 - 20 Bq -0.8476 -2.01684131 -2.35259176 -3.60979158 - 21 Bq 0.4238 -2.50684944 -3.14648961 -3.96981827 - 22 Bq 0.4238 -2.67492663 -1.66814650 -3.29600924 - 23 Bq -0.8476 -3.15481509 2.70433754 2.41725463 - 24 Bq 0.4238 -3.49553166 3.62590881 2.23119218 - 25 Bq 0.4238 -3.59193906 2.34707596 3.24265599 - 26 Bq -0.8476 1.95706819 2.10590627 2.57386922 - 27 Bq 0.4238 2.04944385 3.07553440 2.34739930 - 28 Bq 0.4238 2.64374907 1.85555038 3.25635869 + 1 K 19.0000 -0.10853960 -0.14006946 0.36528309 Atomic Mass ----------- @@ -27303,13 +23299,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6440285618 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.4642923106 1.8848624702 6.4747960226 + -3.8970920869 -5.0291649520 13.1154138700 @@ -27317,41 +23313,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.024436 0.099203 0.340779 -0.001172 -0.003052 -0.003608 - 2 Bq -0.460870 -5.295689 -0.988687 0.000000 0.000000 0.000000 - 3 Bq -1.484010 -6.395453 0.018418 0.000000 0.000000 0.000000 - 4 Bq -1.111190 -5.901074 -2.563854 0.000000 0.000000 0.000000 - 5 Bq 5.284614 0.088634 -0.032399 0.000000 0.000000 0.000000 - 6 Bq 6.547731 -0.564009 1.085254 0.000000 0.000000 0.000000 - 7 Bq 6.095589 -0.531398 -1.525194 0.000000 0.000000 0.000000 - 8 Bq -0.325484 1.055510 -5.068021 0.000000 0.000000 0.000000 - 9 Bq 0.546103 2.223722 -6.138616 0.000000 0.000000 0.000000 - 10 Bq -1.710767 0.835568 -6.209588 0.000000 0.000000 0.000000 - 11 Bq 0.237675 -1.348309 5.511138 0.000000 0.000000 0.000000 - 12 Bq 1.672727 -2.313539 6.039828 0.000000 0.000000 0.000000 - 13 Bq 0.446538 -0.075700 6.778970 0.000000 0.000000 0.000000 - 14 Bq -5.436565 0.744071 0.649747 0.000000 0.000000 0.000000 - 15 Bq -5.802479 1.591919 2.204680 0.000000 0.000000 0.000000 - 16 Bq -6.131564 2.061853 -0.375428 0.000000 0.000000 0.000000 - 17 Bq 0.260091 5.281678 0.429353 0.000000 0.000000 0.000000 - 18 Bq 0.397513 5.927274 2.113063 0.000000 0.000000 0.000000 - 19 Bq -0.279578 6.885116 -0.209633 0.000000 0.000000 0.000000 - 20 Bq -3.811277 -4.445754 -6.821517 -0.004026 -0.004771 -0.007518 - 21 Bq -4.737259 -5.946003 -7.501869 0.001520 0.001930 0.002504 - 22 Bq -5.054878 -3.152340 -6.228554 0.003032 0.001942 0.003922 - 23 Bq -5.961736 5.110457 4.567949 -0.007261 0.006072 0.005120 - 24 Bq -6.605597 6.851974 4.216342 0.002630 -0.002677 -0.001535 - 25 Bq -6.787781 4.435330 6.127731 0.002948 -0.001874 -0.002502 - 26 Bq 3.698323 3.979586 4.863908 0.009099 0.009604 0.011194 - 27 Bq 3.872887 5.811917 4.435941 -0.003176 -0.004712 -0.003376 - 28 Bq 4.995961 3.506482 6.153626 -0.003595 -0.002462 -0.004201 + 1 K -0.205110 -0.264693 0.690285 -0.004533 -0.000248 -0.000274 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.4552938311857156 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -27362,53 +23328,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 28 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.01350424 0.05317747 0.18260532 - 2 Bq 0.0000 -0.24586585 -2.80803586 -0.52466433 - 3 Bq 0.0000 -0.77519728 -3.37569936 0.03517081 - 4 Bq 0.0000 -0.57185240 -3.10605074 -1.37364578 - 5 Bq 0.0000 2.80329410 0.04923767 -0.01675075 - 6 Bq 0.0000 3.45245478 -0.28730930 0.60064341 - 7 Bq 0.0000 3.20412056 -0.26909817 -0.82536088 - 8 Bq 0.0000 -0.17382448 0.56181793 -2.68634483 - 9 Bq 0.0000 0.31195640 1.18131436 -3.23048645 - 10 Bq 0.0000 -0.92022688 0.42330147 -3.26905087 - 11 Bq 0.0000 0.12758309 -0.71456968 2.92316478 - 12 Bq 0.0000 0.88241453 -1.24516949 3.17721664 - 13 Bq 0.0000 0.21359633 -0.02441056 3.58053204 - 14 Bq 0.0000 -2.88244608 0.39598979 0.34416520 - 15 Bq 0.0000 -3.05894558 0.81910288 1.18420820 - 16 Bq 0.0000 -3.23926645 1.07656540 -0.22622573 - 17 Bq 0.0000 0.13403254 2.80191213 0.22595742 - 18 Bq 0.0000 0.22072990 3.10442533 1.12973744 - 19 Bq 0.0000 -0.15286700 3.63522474 -0.14704092 - 20 Bq -0.8476 -2.01797986 -2.35489071 -3.60909543 - 21 Bq 0.4238 -2.51023460 -3.14587223 -3.97246090 - 22 Bq 0.4238 -2.67412509 -1.66877296 -3.29490311 - 23 Bq -0.8476 -3.15411334 2.70488585 2.41598129 - 24 Bq 0.4238 -3.50077609 3.62356955 2.22665138 - 25 Bq 0.4238 -3.58305994 2.35086101 3.24704797 - 26 Bq -0.8476 1.95566808 2.10326157 2.57241901 - 27 Bq 0.4238 2.04876721 3.07290966 2.34633108 - 28 Bq 0.4238 2.64198867 1.85218719 3.25500695 + 1 K 19.0000 -0.07377010 -0.13317988 0.35689918 Atomic Mass ----------- @@ -27416,74 +23355,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6448321690 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.4848670199 1.9093259480 6.5564063252 + -2.6487001040 -4.7817959705 12.8143916271 Forming initial guess at 48.8s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4609309320849300 - Starting SCF solution at 48.8s + Starting SCF solution at 48.9s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4609309320849300 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4609309320849300 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4609309320849300 Final RHF results ------------------ - Total SCF energy = -593.043292120586 - One-electron energy = -811.875039326348 - Two-electron energy = 219.476579374783 - Nuclear repulsion energy = -0.644832169021 + Total SCF energy = -593.033608120194 + One-electron energy = -812.049375152315 + Two-electron energy = 219.476697964205 + Nuclear repulsion energy = -0.460930932085 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4609309320849300 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.01350424 0.05317747 0.18260532 - 2 Bq 0.0000 -0.24586585 -2.80803586 -0.52466433 - 3 Bq 0.0000 -0.77519728 -3.37569936 0.03517081 - 4 Bq 0.0000 -0.57185240 -3.10605074 -1.37364578 - 5 Bq 0.0000 2.80329410 0.04923767 -0.01675075 - 6 Bq 0.0000 3.45245478 -0.28730930 0.60064341 - 7 Bq 0.0000 3.20412056 -0.26909817 -0.82536088 - 8 Bq 0.0000 -0.17382448 0.56181793 -2.68634483 - 9 Bq 0.0000 0.31195640 1.18131436 -3.23048645 - 10 Bq 0.0000 -0.92022688 0.42330147 -3.26905087 - 11 Bq 0.0000 0.12758309 -0.71456968 2.92316478 - 12 Bq 0.0000 0.88241453 -1.24516949 3.17721664 - 13 Bq 0.0000 0.21359633 -0.02441056 3.58053204 - 14 Bq 0.0000 -2.88244608 0.39598979 0.34416520 - 15 Bq 0.0000 -3.05894558 0.81910288 1.18420820 - 16 Bq 0.0000 -3.23926645 1.07656540 -0.22622573 - 17 Bq 0.0000 0.13403254 2.80191213 0.22595742 - 18 Bq 0.0000 0.22072990 3.10442533 1.12973744 - 19 Bq 0.0000 -0.15286700 3.63522474 -0.14704092 - 20 Bq -0.8476 -2.01797986 -2.35489071 -3.60909543 - 21 Bq 0.4238 -2.51023460 -3.14587223 -3.97246090 - 22 Bq 0.4238 -2.67412509 -1.66877296 -3.29490311 - 23 Bq -0.8476 -3.15411334 2.70488585 2.41598129 - 24 Bq 0.4238 -3.50077609 3.62356955 2.22665138 - 25 Bq 0.4238 -3.58305994 2.35086101 3.24704797 - 26 Bq -0.8476 1.95566808 2.10326157 2.57241901 - 27 Bq 0.4238 2.04876721 3.07290966 2.34633108 - 28 Bq 0.4238 2.64198867 1.85218719 3.25500695 + 1 K 19.0000 -0.07377010 -0.13317988 0.35689918 Atomic Mass ----------- @@ -27491,13 +23413,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6448321690 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.4848670199 1.9093259480 6.5564063252 + -2.6487001040 -4.7817959705 12.8143916271 @@ -27505,41 +23427,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.025519 0.100491 0.345074 -0.001179 -0.003064 -0.003625 - 2 Bq -0.464619 -5.306418 -0.991472 0.000000 0.000000 0.000000 - 3 Bq -1.464910 -6.379147 0.066463 0.000000 0.000000 0.000000 - 4 Bq -1.080644 -5.869585 -2.595814 0.000000 0.000000 0.000000 - 5 Bq 5.297458 0.093046 -0.031654 0.000000 0.000000 0.000000 - 6 Bq 6.524194 -0.542936 1.135051 0.000000 0.000000 0.000000 - 7 Bq 6.054910 -0.508522 -1.559706 0.000000 0.000000 0.000000 - 8 Bq -0.328481 1.061682 -5.076456 0.000000 0.000000 0.000000 - 9 Bq 0.589512 2.232360 -6.104734 0.000000 0.000000 0.000000 - 10 Bq -1.738977 0.799924 -6.177610 0.000000 0.000000 0.000000 - 11 Bq 0.241097 -1.350341 5.523980 0.000000 0.000000 0.000000 - 12 Bq 1.667522 -2.353029 6.004069 0.000000 0.000000 0.000000 - 13 Bq 0.403639 -0.046129 6.766224 0.000000 0.000000 0.000000 - 14 Bq -5.447033 0.748312 0.650378 0.000000 0.000000 0.000000 - 15 Bq -5.780569 1.547880 2.237829 0.000000 0.000000 0.000000 - 16 Bq -6.121326 2.034414 -0.427505 0.000000 0.000000 0.000000 - 17 Bq 0.253285 5.294846 0.426998 0.000000 0.000000 0.000000 - 18 Bq 0.417119 5.866513 2.134894 0.000000 0.000000 0.000000 - 19 Bq -0.288877 6.869579 -0.277867 0.000000 0.000000 0.000000 - 20 Bq -3.813429 -4.450098 -6.820201 -0.004021 -0.004767 -0.007506 - 21 Bq -4.743656 -5.944837 -7.506863 0.001518 0.001925 0.002500 - 22 Bq -5.053364 -3.153524 -6.226464 0.003030 0.001942 0.003921 - 23 Bq -5.960410 5.111493 4.565543 -0.007269 0.006079 0.005118 - 24 Bq -6.615508 6.847554 4.207761 0.002636 -0.002676 -0.001531 - 25 Bq -6.771001 4.442483 6.136031 0.002946 -0.001880 -0.002508 - 26 Bq 3.695677 3.974588 4.861167 0.009129 0.009629 0.011224 - 27 Bq 3.871609 5.806957 4.433923 -0.003184 -0.004723 -0.003382 - 28 Bq 4.992635 3.500126 6.151071 -0.003606 -0.002465 -0.004212 + 1 K -0.139405 -0.251673 0.674442 -0.004535 -0.000286 -0.000296 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.4609309320849300 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -27550,53 +23442,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 28 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.01408621 0.05387263 0.18490955 - 2 Bq 0.0000 -0.24806547 -2.81396252 -0.52621760 - 3 Bq 0.0000 -0.76351128 -3.36551065 0.06196544 - 4 Bq 0.0000 -0.55388191 -3.08752487 -1.39079203 - 5 Bq 0.0000 2.81040649 0.05143807 -0.01640651 - 6 Bq 0.0000 3.43801130 -0.27483743 0.62819067 - 7 Bq 0.0000 3.18026406 -0.25560429 -0.84392048 - 8 Bq 0.0000 -0.17548825 0.56522827 -2.69111432 - 9 Bq 0.0000 0.33616863 1.18535079 -3.21025236 - 10 Bq 0.0000 -0.93532317 0.40302997 -3.24985541 - 11 Bq 0.0000 0.12960411 -0.71561943 2.93023566 - 12 Bq 0.0000 0.87837828 -1.26706485 3.15627594 - 13 Bq 0.0000 0.18886636 -0.00838513 3.57222991 - 14 Bq 0.0000 -2.88816530 0.39852425 0.34456872 - 15 Bq 0.0000 -3.04610896 0.79328618 1.20192852 - 16 Bq 0.0000 -3.23282945 1.05986483 -0.25516811 - 17 Bq 0.0000 0.13033561 2.80928664 0.22487923 - 18 Bq 0.0000 0.23180912 3.06894133 1.14037450 - 19 Bq 0.0000 -0.15755433 3.62457000 -0.18534197 - 20 Bq -0.8476 -2.01913079 -2.35721075 -3.60838384 - 21 Bq 0.4238 -2.51347018 -3.14533456 -3.97511317 - 22 Bq 0.4238 -2.67345502 -1.66954123 -3.29378668 - 23 Bq -0.8476 -3.15339617 2.70543484 2.41470285 - 24 Bq 0.4238 -3.50583020 3.62127023 2.22225433 - 25 Bq 0.4238 -3.57426399 2.35470219 3.25127770 - 26 Bq -0.8476 1.95424360 2.10058458 2.57094698 - 27 Bq 0.4238 2.04804273 3.07025578 2.34524783 - 28 Bq 0.4238 2.64021118 1.84880318 3.25362934 + 1 K 19.0000 -0.03894626 -0.12609507 0.34803690 Atomic Mass ----------- @@ -27604,74 +23469,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6456739307 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.5057623707 1.9342857904 6.6391391915 + -1.3983573418 -4.5274173114 12.4961929690 - Forming initial guess at 49.1s + Forming initial guess at 49.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4665782262703718 Starting SCF solution at 49.1s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4665782262703718 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4665782262703718 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4665782262703718 Final RHF results ------------------ - Total SCF energy = -593.043336619268 - One-electron energy = -811.874242063343 - Two-electron energy = 219.476579374783 - Nuclear repulsion energy = -0.645673930708 + Total SCF energy = -593.033905539058 + One-electron energy = -812.044020150784 + Two-electron energy = 219.476692837997 + Nuclear repulsion energy = -0.466578226270 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4665782262703718 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.01408621 0.05387263 0.18490955 - 2 Bq 0.0000 -0.24806547 -2.81396252 -0.52621760 - 3 Bq 0.0000 -0.76351128 -3.36551065 0.06196544 - 4 Bq 0.0000 -0.55388191 -3.08752487 -1.39079203 - 5 Bq 0.0000 2.81040649 0.05143807 -0.01640651 - 6 Bq 0.0000 3.43801130 -0.27483743 0.62819067 - 7 Bq 0.0000 3.18026406 -0.25560429 -0.84392048 - 8 Bq 0.0000 -0.17548825 0.56522827 -2.69111432 - 9 Bq 0.0000 0.33616863 1.18535079 -3.21025236 - 10 Bq 0.0000 -0.93532317 0.40302997 -3.24985541 - 11 Bq 0.0000 0.12960411 -0.71561943 2.93023566 - 12 Bq 0.0000 0.87837828 -1.26706485 3.15627594 - 13 Bq 0.0000 0.18886636 -0.00838513 3.57222991 - 14 Bq 0.0000 -2.88816530 0.39852425 0.34456872 - 15 Bq 0.0000 -3.04610896 0.79328618 1.20192852 - 16 Bq 0.0000 -3.23282945 1.05986483 -0.25516811 - 17 Bq 0.0000 0.13033561 2.80928664 0.22487923 - 18 Bq 0.0000 0.23180912 3.06894133 1.14037450 - 19 Bq 0.0000 -0.15755433 3.62457000 -0.18534197 - 20 Bq -0.8476 -2.01913079 -2.35721075 -3.60838384 - 21 Bq 0.4238 -2.51347018 -3.14533456 -3.97511317 - 22 Bq 0.4238 -2.67345502 -1.66954123 -3.29378668 - 23 Bq -0.8476 -3.15339617 2.70543484 2.41470285 - 24 Bq 0.4238 -3.50583020 3.62127023 2.22225433 - 25 Bq 0.4238 -3.57426399 2.35470219 3.25127770 - 26 Bq -0.8476 1.95424360 2.10058458 2.57094698 - 27 Bq 0.4238 2.04804273 3.07025578 2.34524783 - 28 Bq 0.4238 2.64021118 1.84880318 3.25362934 + 1 K 19.0000 -0.03894626 -0.12609507 0.34803690 Atomic Mass ----------- @@ -27679,13 +23527,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6456739307 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.5057623707 1.9342857904 6.6391391915 + -1.3983573418 -4.5274173114 12.4961929690 @@ -27693,41 +23541,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.026619 0.101805 0.349428 -0.001186 -0.003076 -0.003642 - 2 Bq -0.468776 -5.317618 -0.994407 0.000000 0.000000 0.000000 - 3 Bq -1.442827 -6.359893 0.117098 0.000000 0.000000 0.000000 - 4 Bq -1.046685 -5.834576 -2.628216 0.000000 0.000000 0.000000 - 5 Bq 5.310898 0.097204 -0.031004 0.000000 0.000000 0.000000 - 6 Bq 6.496899 -0.519367 1.187108 0.000000 0.000000 0.000000 - 7 Bq 6.009828 -0.483022 -1.594778 0.000000 0.000000 0.000000 - 8 Bq -0.331625 1.068127 -5.085469 0.000000 0.000000 0.000000 - 9 Bq 0.635267 2.239988 -6.066497 0.000000 0.000000 0.000000 - 10 Bq -1.767505 0.761616 -6.141336 0.000000 0.000000 0.000000 - 11 Bq 0.244916 -1.352325 5.537342 0.000000 0.000000 0.000000 - 12 Bq 1.659894 -2.394405 5.964497 0.000000 0.000000 0.000000 - 13 Bq 0.356906 -0.015846 6.750536 0.000000 0.000000 0.000000 - 14 Bq -5.457841 0.753102 0.651140 0.000000 0.000000 0.000000 - 15 Bq -5.756311 1.499094 2.271316 0.000000 0.000000 0.000000 - 16 Bq -6.109162 2.002854 -0.482198 0.000000 0.000000 0.000000 - 17 Bq 0.246299 5.308782 0.424960 0.000000 0.000000 0.000000 - 18 Bq 0.438056 5.799458 2.154995 0.000000 0.000000 0.000000 - 19 Bq -0.297735 6.849444 -0.350246 0.000000 0.000000 0.000000 - 20 Bq -3.815604 -4.454482 -6.818857 -0.004016 -0.004763 -0.007493 - 21 Bq -4.749770 -5.943820 -7.511875 0.001516 0.001920 0.002496 - 22 Bq -5.052097 -3.154975 -6.224354 0.003027 0.001942 0.003919 - 23 Bq -5.959055 5.112531 4.563127 -0.007278 0.006086 0.005116 - 24 Bq -6.625058 6.843208 4.199452 0.002641 -0.002675 -0.001527 - 25 Bq -6.754380 4.449742 6.144024 0.002945 -0.001886 -0.002514 - 26 Bq 3.692985 3.969529 4.858385 0.009159 0.009656 0.011256 - 27 Bq 3.870240 5.801942 4.431876 -0.003193 -0.004733 -0.003388 - 28 Bq 4.989276 3.493731 6.148468 -0.003616 -0.002469 -0.004223 + 1 K -0.073598 -0.238285 0.657694 -0.004536 -0.000321 -0.000317 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.4665782262703718 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -27738,53 +23556,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 28 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.01467786 0.05458215 0.18724352 - 2 Bq 0.0000 -0.25038755 -2.82004091 -0.52781831 - 3 Bq 0.0000 -0.75080715 -3.35427983 0.08863772 - 4 Bq 0.0000 -0.53502442 -3.06812942 -1.40718339 - 5 Bq 0.0000 2.81771071 0.05357628 -0.01609093 - 6 Bq 0.0000 3.42230792 -0.26161261 0.65545001 - 7 Bq 0.0000 3.15526554 -0.24132329 -0.86163217 - 8 Bq 0.0000 -0.17720047 0.56872789 -2.69606274 - 9 Bq 0.0000 0.36027464 1.18859397 -3.18874478 - 10 Bq 0.0000 -0.94970368 0.38246378 -3.22934829 - 11 Bq 0.0000 0.13174399 -0.71665991 2.93747833 - 12 Bq 0.0000 0.87319901 -1.28875201 3.13446592 - 13 Bq 0.0000 0.16341951 0.00708297 3.56281176 - 14 Bq 0.0000 -2.89399913 0.40122191 0.34501097 - 15 Bq 0.0000 -3.03269630 0.76620713 1.21873742 - 16 Bq 0.0000 -3.22569829 1.04174736 -0.28391813 - 17 Bq 0.0000 0.12657178 2.81691353 0.22390268 - 18 Bq 0.0000 0.24293696 3.03194365 1.14914333 - 19 Bq 0.0000 -0.16178951 3.61205385 -0.22381222 - 20 Bq -0.8476 -2.02029339 -2.35954959 -3.60765651 - 21 Bq 0.4238 -2.51654739 -3.14488406 -3.97776825 - 22 Bq 0.4238 -2.67292450 -1.67045531 -3.29266027 - 23 Bq -0.8476 -3.15266386 2.70598385 2.41341992 - 24 Bq 0.4238 -3.51067876 3.61902231 2.21800567 - 25 Bq 0.4238 -3.56555914 2.35859284 3.25534485 - 26 Bq -0.8476 1.95279507 2.09787628 2.56945350 - 27 Bq 0.4238 2.04726909 3.06757376 2.34414912 - 28 Bq 0.4238 2.63841755 1.84540099 3.25222627 + 1 K 19.0000 -0.00408732 -0.11882213 0.33872577 Atomic Mass ----------- @@ -27792,74 +23583,171 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6465548589 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.5270056811 1.9597606778 6.7229398165 + -0.1467542911 -4.2662842176 12.1618788227 + + + + Forming initial guess at 49.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4722299294971072 + + Starting SCF solution at 49.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4722299294971072 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4722299294971072 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4722299294971072 + + + Final RHF results + ------------------ + + Total SCF energy = -593.034203185187 + One-electron energy = -812.038661057297 + Two-electron energy = 219.476687801607 + Nuclear repulsion energy = -0.472229929497 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4722299294971072 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.00408732 -0.11882213 0.33872577 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.1467542911 -4.2662842176 12.1618788227 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.007724 -0.224541 0.640099 -0.004535 -0.000354 -0.000340 + + Bq nuclear interaction energy = -0.4722299294971072 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.03078806 -0.11136969 0.32899776 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.1054388400 -3.9987056347 11.8125965791 Forming initial guess at 49.4s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4778801725204229 - Starting SCF solution at 49.4s + Starting SCF solution at 49.5s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4778801725204229 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4778801725204229 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4778801725204229 Final RHF results ------------------ - Total SCF energy = -593.043383185846 - One-electron energy = -811.873393751023 - Two-electron energy = 219.476565424125 - Nuclear repulsion energy = -0.646554858948 + Total SCF energy = -593.034500749584 + One-electron energy = -812.033303432908 + Two-electron energy = 219.476682855844 + Nuclear repulsion energy = -0.477880172520 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4778801725204229 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.01467786 0.05458215 0.18724352 - 2 Bq 0.0000 -0.25038755 -2.82004091 -0.52781831 - 3 Bq 0.0000 -0.75080715 -3.35427983 0.08863772 - 4 Bq 0.0000 -0.53502442 -3.06812942 -1.40718339 - 5 Bq 0.0000 2.81771071 0.05357628 -0.01609093 - 6 Bq 0.0000 3.42230792 -0.26161261 0.65545001 - 7 Bq 0.0000 3.15526554 -0.24132329 -0.86163217 - 8 Bq 0.0000 -0.17720047 0.56872789 -2.69606274 - 9 Bq 0.0000 0.36027464 1.18859397 -3.18874478 - 10 Bq 0.0000 -0.94970368 0.38246378 -3.22934829 - 11 Bq 0.0000 0.13174399 -0.71665991 2.93747833 - 12 Bq 0.0000 0.87319901 -1.28875201 3.13446592 - 13 Bq 0.0000 0.16341951 0.00708297 3.56281176 - 14 Bq 0.0000 -2.89399913 0.40122191 0.34501097 - 15 Bq 0.0000 -3.03269630 0.76620713 1.21873742 - 16 Bq 0.0000 -3.22569829 1.04174736 -0.28391813 - 17 Bq 0.0000 0.12657178 2.81691353 0.22390268 - 18 Bq 0.0000 0.24293696 3.03194365 1.14914333 - 19 Bq 0.0000 -0.16178951 3.61205385 -0.22381222 - 20 Bq -0.8476 -2.02029339 -2.35954959 -3.60765651 - 21 Bq 0.4238 -2.51654739 -3.14488406 -3.97776825 - 22 Bq 0.4238 -2.67292450 -1.67045531 -3.29266027 - 23 Bq -0.8476 -3.15266386 2.70598385 2.41341992 - 24 Bq 0.4238 -3.51067876 3.61902231 2.21800567 - 25 Bq 0.4238 -3.56555914 2.35859284 3.25534485 - 26 Bq -0.8476 1.95279507 2.09787628 2.56945350 - 27 Bq 0.4238 2.04726909 3.06757376 2.34414912 - 28 Bq 0.4238 2.63841755 1.84540099 3.25222627 + 1 K 19.0000 0.03078806 -0.11136969 0.32899776 Atomic Mass ----------- @@ -27867,13 +23755,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6465548589 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.5270056811 1.9597606778 6.7229398165 + 1.1054388400 -3.9987056347 11.8125965791 @@ -27881,41 +23769,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.027737 0.103145 0.353839 -0.001194 -0.003089 -0.003659 - 2 Bq -0.473164 -5.329105 -0.997432 0.000000 0.000000 0.000000 - 3 Bq -1.418820 -6.338670 0.167501 0.000000 0.000000 0.000000 - 4 Bq -1.011050 -5.797924 -2.659191 0.000000 0.000000 0.000000 - 5 Bq 5.324701 0.101244 -0.030407 0.000000 0.000000 0.000000 - 6 Bq 6.467224 -0.494376 1.238621 0.000000 0.000000 0.000000 - 7 Bq 5.962587 -0.456035 -1.628249 0.000000 0.000000 0.000000 - 8 Bq -0.334860 1.074740 -5.094820 0.000000 0.000000 0.000000 - 9 Bq 0.680820 2.246117 -6.025854 0.000000 0.000000 0.000000 - 10 Bq -1.794680 0.722752 -6.102583 0.000000 0.000000 0.000000 - 11 Bq 0.248960 -1.354291 5.551029 0.000000 0.000000 0.000000 - 12 Bq 1.650107 -2.435388 5.923282 0.000000 0.000000 0.000000 - 13 Bq 0.308818 0.013385 6.732738 0.000000 0.000000 0.000000 - 14 Bq -5.468865 0.758199 0.651976 0.000000 0.000000 0.000000 - 15 Bq -5.730965 1.447922 2.303080 0.000000 0.000000 0.000000 - 16 Bq -6.095686 1.968617 -0.536527 0.000000 0.000000 0.000000 - 17 Bq 0.239186 5.323195 0.423115 0.000000 0.000000 0.000000 - 18 Bq 0.459084 5.729543 2.171566 0.000000 0.000000 0.000000 - 19 Bq -0.305738 6.825792 -0.422944 0.000000 0.000000 0.000000 - 20 Bq -3.817801 -4.458902 -6.817482 -0.004011 -0.004759 -0.007481 - 21 Bq -4.755585 -5.942969 -7.516892 0.001514 0.001915 0.002492 - 22 Bq -5.051095 -3.156703 -6.222226 0.003024 0.001942 0.003916 - 23 Bq -5.957671 5.113568 4.560702 -0.007286 0.006093 0.005114 - 24 Bq -6.634221 6.838961 4.191423 0.002647 -0.002674 -0.001522 - 25 Bq -6.737930 4.457094 6.151710 0.002943 -0.001892 -0.002520 - 26 Bq 3.690248 3.964411 4.855563 0.009191 0.009682 0.011288 - 27 Bq 3.868778 5.796874 4.429800 -0.003202 -0.004744 -0.003394 - 28 Bq 4.985886 3.487302 6.145817 -0.003627 -0.002473 -0.004234 + 1 K 0.058181 -0.210458 0.621716 -0.004533 -0.000384 -0.000363 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.4778801725204229 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -27926,53 +23784,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 28 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.01527944 0.05530639 0.18960680 - 2 Bq 0.0000 -0.25272114 -2.82615815 -0.52942882 - 3 Bq 0.0000 -0.73780738 -3.34268236 0.11379987 - 4 Bq 0.0000 -0.51631703 -3.04895711 -1.42202438 - 5 Bq 0.0000 2.82506349 0.05574105 -0.01577851 - 6 Bq 0.0000 3.40625992 -0.24832879 0.68107250 - 7 Bq 0.0000 3.13044884 -0.22698174 -0.87755378 - 8 Bq 0.0000 -0.17892660 0.57225279 -2.70104000 - 9 Bq 0.0000 0.38302383 1.19094373 -3.16717550 - 10 Bq 0.0000 -0.96266143 0.36270773 -3.20868119 - 11 Bq 0.0000 0.13389391 -0.71771158 2.94477411 - 12 Bq 0.0000 0.86722422 -1.30912273 3.11302560 - 13 Bq 0.0000 0.13863459 0.02121832 3.55289345 - 14 Bq 0.0000 -2.89987376 0.40393100 0.34545498 - 15 Bq 0.0000 -3.01943101 0.73928328 1.23376460 - 16 Bq 0.0000 -3.21829602 1.02320154 -0.31102066 - 17 Bq 0.0000 0.12277352 2.82460648 0.22294328 - 18 Bq 0.0000 0.25348229 2.99543561 1.15545694 - 19 Bq 0.0000 -0.16545135 3.59858651 -0.26051338 - 20 Bq -0.8476 -2.02146708 -2.36190529 -3.60691297 - 21 Bq 0.4238 -2.51945852 -3.14452810 -3.98041935 - 22 Bq 0.4238 -2.67254120 -1.67151902 -3.29152399 - 23 Bq -0.8476 -3.15191654 2.70653233 2.41213294 - 24 Bq 0.4238 -3.51530811 3.61683682 2.21390848 - 25 Bq 0.4238 -3.55695153 2.36252679 3.25925009 - 26 Bq -0.8476 1.95132256 2.09513716 2.56793870 - 27 Bq 0.4238 2.04644491 3.06486413 2.34303436 - 28 Bq 0.4238 2.63660831 1.84198259 3.25079799 + 1 K 19.0000 0.06566054 -0.10374729 0.31888652 Atomic Mass ----------- @@ -27980,74 +23811,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6474760810 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.5486050056 1.9857644374 6.8077931470 + 2.3575281765 -3.7250252239 11.4495548111 - Forming initial guess at 49.8s + Forming initial guess at 49.7s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4835229757310194 - Starting SCF solution at 49.8s + Starting SCF solution at 49.7s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4835229757310194 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4835229757310194 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4835229757310194 Final RHF results ------------------ - Total SCF energy = -593.043431875714 - One-electron energy = -811.872521218884 - Two-electron energy = 219.476565424125 - Nuclear repulsion energy = -0.647476080955 + Total SCF energy = -593.034797917426 + One-electron energy = -812.027952942256 + Two-electron energy = 219.476678000561 + Nuclear repulsion energy = -0.483522975731 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4835229757310194 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.01527944 0.05530639 0.18960680 - 2 Bq 0.0000 -0.25272114 -2.82615815 -0.52942882 - 3 Bq 0.0000 -0.73780738 -3.34268236 0.11379987 - 4 Bq 0.0000 -0.51631703 -3.04895711 -1.42202438 - 5 Bq 0.0000 2.82506349 0.05574105 -0.01577851 - 6 Bq 0.0000 3.40625992 -0.24832879 0.68107250 - 7 Bq 0.0000 3.13044884 -0.22698174 -0.87755378 - 8 Bq 0.0000 -0.17892660 0.57225279 -2.70104000 - 9 Bq 0.0000 0.38302383 1.19094373 -3.16717550 - 10 Bq 0.0000 -0.96266143 0.36270773 -3.20868119 - 11 Bq 0.0000 0.13389391 -0.71771158 2.94477411 - 12 Bq 0.0000 0.86722422 -1.30912273 3.11302560 - 13 Bq 0.0000 0.13863459 0.02121832 3.55289345 - 14 Bq 0.0000 -2.89987376 0.40393100 0.34545498 - 15 Bq 0.0000 -3.01943101 0.73928328 1.23376460 - 16 Bq 0.0000 -3.21829602 1.02320154 -0.31102066 - 17 Bq 0.0000 0.12277352 2.82460648 0.22294328 - 18 Bq 0.0000 0.25348229 2.99543561 1.15545694 - 19 Bq 0.0000 -0.16545135 3.59858651 -0.26051338 - 20 Bq -0.8476 -2.02146708 -2.36190529 -3.60691297 - 21 Bq 0.4238 -2.51945852 -3.14452810 -3.98041935 - 22 Bq 0.4238 -2.67254120 -1.67151902 -3.29152399 - 23 Bq -0.8476 -3.15191654 2.70653233 2.41213294 - 24 Bq 0.4238 -3.51530811 3.61683682 2.21390848 - 25 Bq 0.4238 -3.55695153 2.36252679 3.25925009 - 26 Bq -0.8476 1.95132256 2.09513716 2.56793870 - 27 Bq 0.4238 2.04644491 3.06486413 2.34303436 - 28 Bq 0.4238 2.63660831 1.84198259 3.25079799 + 1 K 19.0000 0.06566054 -0.10374729 0.31888652 Atomic Mass ----------- @@ -28055,13 +23869,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6474760810 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.5486050056 1.9857644374 6.8077931470 + 2.3575281765 -3.7250252239 11.4495548111 @@ -28069,41 +23883,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.028874 0.104514 0.358305 -0.001201 -0.003102 -0.003676 - 2 Bq -0.477574 -5.340665 -1.000475 0.000000 0.000000 0.000000 - 3 Bq -1.394254 -6.316754 0.215051 0.000000 0.000000 0.000000 - 4 Bq -0.975698 -5.761693 -2.687236 0.000000 0.000000 0.000000 - 5 Bq 5.338596 0.105335 -0.029817 0.000000 0.000000 0.000000 - 6 Bq 6.436898 -0.469273 1.287040 0.000000 0.000000 0.000000 - 7 Bq 5.915691 -0.428933 -1.658336 0.000000 0.000000 0.000000 - 8 Bq -0.338122 1.081401 -5.104225 0.000000 0.000000 0.000000 - 9 Bq 0.723810 2.250557 -5.985094 0.000000 0.000000 0.000000 - 10 Bq -1.819166 0.685418 -6.063528 0.000000 0.000000 0.000000 - 11 Bq 0.253023 -1.356278 5.564816 0.000000 0.000000 0.000000 - 12 Bq 1.638816 -2.473883 5.882765 0.000000 0.000000 0.000000 - 13 Bq 0.261981 0.040097 6.713995 0.000000 0.000000 0.000000 - 14 Bq -5.479967 0.763319 0.652815 0.000000 0.000000 0.000000 - 15 Bq -5.705897 1.397043 2.331477 0.000000 0.000000 0.000000 - 16 Bq -6.081698 1.933571 -0.587744 0.000000 0.000000 0.000000 - 17 Bq 0.232008 5.337732 0.421302 0.000000 0.000000 0.000000 - 18 Bq 0.479012 5.660553 2.183497 0.000000 0.000000 0.000000 - 19 Bq -0.312658 6.800342 -0.492299 0.000000 0.000000 0.000000 - 20 Bq -3.820019 -4.463354 -6.816077 -0.004006 -0.004755 -0.007468 - 21 Bq -4.761086 -5.942296 -7.521902 0.001512 0.001910 0.002489 - 22 Bq -5.050371 -3.158713 -6.220078 0.003021 0.001942 0.003913 - 23 Bq -5.956259 5.114604 4.558270 -0.007295 0.006100 0.005112 - 24 Bq -6.642969 6.834831 4.183680 0.002652 -0.002673 -0.001518 - 25 Bq -6.721664 4.464528 6.159090 0.002942 -0.001898 -0.002526 - 26 Bq 3.687465 3.959235 4.852701 0.009222 0.009710 0.011320 - 27 Bq 3.867220 5.791753 4.427693 -0.003211 -0.004756 -0.003401 - 28 Bq 4.982467 3.480842 6.143117 -0.003638 -0.002477 -0.004246 + 1 K 0.124080 -0.196054 0.602608 -0.004529 -0.000411 -0.000386 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.4835229757310194 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -28114,53 +23898,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 28 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.01589124 0.05604586 0.19199939 - 2 Bq 0.0000 -0.25494393 -2.83219272 -0.53100822 - 3 Bq 0.0000 -0.72535668 -3.33151017 0.13625710 - 4 Bq 0.0000 -0.49885541 -3.03113276 -1.43476651 - 5 Bq 0.0000 2.83231116 0.05803305 -0.01544078 - 6 Bq 0.0000 3.39091120 -0.23577072 0.70393009 - 7 Bq 0.0000 3.10718776 -0.21339388 -0.89100876 - 8 Bq 0.0000 -0.18062921 0.57573393 -2.70588182 - 9 Bq 0.0000 0.40334288 1.19246645 -3.14686558 - 10 Bq 0.0000 -0.97371470 0.34478623 -3.18912872 - 11 Bq 0.0000 0.13593381 -0.71879812 2.95199577 - 12 Bq 0.0000 0.86099500 -1.32723456 3.09320649 - 13 Bq 0.0000 0.11587593 0.03345899 3.54322831 - 14 Bq 0.0000 -2.90571141 0.40648380 0.34585986 - 15 Bq 0.0000 -3.00704316 0.71401469 1.24641842 - 16 Bq 0.0000 -3.21111408 1.00538617 -0.33523790 - 17 Bq 0.0000 0.11897484 2.83215877 0.22190364 - 18 Bq 0.0000 0.26288657 2.96146977 1.15914279 - 19 Bq 0.0000 -0.16852418 3.58536556 -0.29372496 - 20 Bq -0.8476 -2.02265164 -2.36427601 -3.60615160 - 21 Bq 0.4238 -2.52219083 -3.14427385 -3.98306662 - 22 Bq 0.4238 -2.67231776 -1.67273752 -3.29038369 - 23 Bq -0.8476 -3.15115420 2.70707983 2.41084213 - 24 Bq 0.4238 -3.51970604 3.61472421 2.20996446 - 25 Bq 0.4238 -3.54844562 2.36649839 3.26299495 - 26 Bq -0.8476 1.94982589 2.09236727 2.56640242 - 27 Bq 0.4238 2.04556872 3.06212697 2.34190281 - 28 Bq 0.4238 2.63478365 1.83854936 3.24934454 + 1 K 19.0000 0.10050901 -0.09596499 0.30842679 Atomic Mass ----------- @@ -28168,74 +23925,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6484409063 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.5705715572 2.0123148762 6.8936984893 + 3.6087553666 -3.4456031505 11.0740003327 - Forming initial guess at 50.0s + Forming initial guess at 49.9s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4891520655945003 - Starting SCF solution at 50.0s + Starting SCF solution at 49.9s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4891520655945003 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4891520655945003 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4891520655945003 Final RHF results ------------------ - Total SCF energy = -593.043482864017 - One-electron energy = -811.871607381877 - Two-electron energy = 219.476565424125 - Nuclear repulsion energy = -0.648440906265 + Total SCF energy = -593.035094358468 + One-electron energy = -812.022615527595 + Two-electron energy = 219.476673234722 + Nuclear repulsion energy = -0.489152065595 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4891520655945003 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.01589124 0.05604586 0.19199939 - 2 Bq 0.0000 -0.25494393 -2.83219272 -0.53100822 - 3 Bq 0.0000 -0.72535668 -3.33151017 0.13625710 - 4 Bq 0.0000 -0.49885541 -3.03113276 -1.43476651 - 5 Bq 0.0000 2.83231116 0.05803305 -0.01544078 - 6 Bq 0.0000 3.39091120 -0.23577072 0.70393009 - 7 Bq 0.0000 3.10718776 -0.21339388 -0.89100876 - 8 Bq 0.0000 -0.18062921 0.57573393 -2.70588182 - 9 Bq 0.0000 0.40334288 1.19246645 -3.14686558 - 10 Bq 0.0000 -0.97371470 0.34478623 -3.18912872 - 11 Bq 0.0000 0.13593381 -0.71879812 2.95199577 - 12 Bq 0.0000 0.86099500 -1.32723456 3.09320649 - 13 Bq 0.0000 0.11587593 0.03345899 3.54322831 - 14 Bq 0.0000 -2.90571141 0.40648380 0.34585986 - 15 Bq 0.0000 -3.00704316 0.71401469 1.24641842 - 16 Bq 0.0000 -3.21111408 1.00538617 -0.33523790 - 17 Bq 0.0000 0.11897484 2.83215877 0.22190364 - 18 Bq 0.0000 0.26288657 2.96146977 1.15914279 - 19 Bq 0.0000 -0.16852418 3.58536556 -0.29372496 - 20 Bq -0.8476 -2.02265164 -2.36427601 -3.60615160 - 21 Bq 0.4238 -2.52219083 -3.14427385 -3.98306662 - 22 Bq 0.4238 -2.67231776 -1.67273752 -3.29038369 - 23 Bq -0.8476 -3.15115420 2.70707983 2.41084213 - 24 Bq 0.4238 -3.51970604 3.61472421 2.20996446 - 25 Bq 0.4238 -3.54844562 2.36649839 3.26299495 - 26 Bq -0.8476 1.94982589 2.09236727 2.56640242 - 27 Bq 0.4238 2.04556872 3.06212697 2.34190281 - 28 Bq 0.4238 2.63478365 1.83854936 3.24934454 + 1 K 19.0000 0.10050901 -0.09596499 0.30842679 Atomic Mass ----------- @@ -28243,13 +23983,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6484409063 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.5705715572 2.0123148762 6.8936984893 + 3.6087553666 -3.4456031505 11.0740003327 @@ -28257,41 +23997,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.030030 0.105911 0.362826 -0.001208 -0.003115 -0.003693 - 2 Bq -0.481774 -5.352068 -1.003460 0.000000 0.000000 0.000000 - 3 Bq -1.370725 -6.295641 0.257489 0.000000 0.000000 0.000000 - 4 Bq -0.942700 -5.728010 -2.711316 0.000000 0.000000 0.000000 - 5 Bq 5.352292 0.109667 -0.029179 0.000000 0.000000 0.000000 - 6 Bq 6.407893 -0.445542 1.330235 0.000000 0.000000 0.000000 - 7 Bq 5.871733 -0.403256 -1.683762 0.000000 0.000000 0.000000 - 8 Bq -0.341340 1.087979 -5.113375 0.000000 0.000000 0.000000 - 9 Bq 0.762208 2.253435 -5.946714 0.000000 0.000000 0.000000 - 10 Bq -1.840054 0.651551 -6.026579 0.000000 0.000000 0.000000 - 11 Bq 0.256878 -1.358331 5.578463 0.000000 0.000000 0.000000 - 12 Bq 1.627045 -2.508110 5.845313 0.000000 0.000000 0.000000 - 13 Bq 0.218974 0.063228 6.695731 0.000000 0.000000 0.000000 - 14 Bq -5.490998 0.768143 0.653580 0.000000 0.000000 0.000000 - 15 Bq -5.682488 1.349292 2.355389 0.000000 0.000000 0.000000 - 16 Bq -6.068126 1.899904 -0.633508 0.000000 0.000000 0.000000 - 17 Bq 0.224830 5.352004 0.419337 0.000000 0.000000 0.000000 - 18 Bq 0.496784 5.596366 2.190462 0.000000 0.000000 0.000000 - 19 Bq -0.318465 6.775358 -0.555060 0.000000 0.000000 0.000000 - 20 Bq -3.822257 -4.467834 -6.814638 -0.004001 -0.004751 -0.007455 - 21 Bq -4.766250 -5.941816 -7.526905 0.001510 0.001905 0.002485 - 22 Bq -5.049948 -3.161016 -6.217924 0.003018 0.001942 0.003910 - 23 Bq -5.954818 5.115639 4.555831 -0.007304 0.006107 0.005110 - 24 Bq -6.651280 6.830838 4.176227 0.002657 -0.002672 -0.001514 - 25 Bq -6.705590 4.472034 6.166166 0.002941 -0.001904 -0.002531 - 26 Bq 3.684637 3.954001 4.849797 0.009254 0.009737 0.011353 - 27 Bq 3.865564 5.786581 4.425555 -0.003220 -0.004767 -0.003407 - 28 Bq 4.979019 3.474355 6.140371 -0.003649 -0.002481 -0.004257 + 1 K 0.189934 -0.181348 0.582842 -0.004524 -0.000435 -0.000410 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.4891520655945003 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -28302,53 +24012,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 28 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.01651366 0.05680114 0.19442165 - 2 Bq 0.0000 -0.25693096 -2.83802356 -0.53251539 - 3 Bq 0.0000 -0.71435729 -3.32160464 0.15505976 - 4 Bq 0.0000 -0.48372086 -3.01573538 -1.44511270 - 5 Bq 0.0000 2.83930171 0.06055800 -0.01504852 - 6 Bq 0.0000 3.37734472 -0.22476090 0.72316010 - 7 Bq 0.0000 3.08680426 -0.20140677 -0.90159572 - 8 Bq 0.0000 -0.18227094 0.57910247 -2.71042170 - 9 Bq 0.0000 0.42038362 1.19336903 -3.12914974 - 10 Bq 0.0000 -0.98260941 0.32958596 -3.17199385 - 11 Bq 0.0000 0.13774084 -0.71994503 2.95901721 - 12 Bq 0.0000 0.85519204 -1.34234672 3.07618799 - 13 Bq 0.0000 0.09641288 0.04346902 3.53463861 - 14 Bq 0.0000 -2.91143687 0.40870897 0.34618387 - 15 Bq 0.0000 -2.99621388 0.69188032 1.25639042 - 16 Bq 0.0000 -3.20466486 0.98953804 -0.35560238 - 17 Bq 0.0000 0.11520807 2.83935996 0.22068131 - 18 Bq 0.0000 0.27069962 2.93199822 1.16040984 - 19 Bq 0.0000 -0.17108248 3.57376191 -0.32203454 - 20 Bq -0.8476 -2.02384691 -2.36666049 -3.60537169 - 21 Bq 0.4238 -2.52473853 -3.14412839 -3.98570339 - 22 Bq 0.4238 -2.67226100 -1.67411428 -3.28923909 - 23 Bq -0.8476 -3.15037667 2.70762603 2.40954754 - 24 Bq 0.4238 -3.52386171 3.61269441 2.20617405 - 25 Bq 0.4238 -3.54004433 2.37050250 3.26658165 - 26 Bq -0.8476 1.94830464 2.08956622 2.56484424 - 27 Bq 0.4238 2.04463894 3.05936192 2.34075356 - 28 Bq 0.4238 2.63294334 1.83510207 3.24786580 + 1 K 19.0000 0.13530946 -0.08803277 0.29765380 Atomic Mass ----------- @@ -28356,74 +24039,171 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6494506032 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.5929194102 2.0394332677 6.9806693422 + 4.8582582590 -3.1607984961 10.6871984445 + + + + Forming initial guess at 50.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4947607499649179 + + Starting SCF solution at 50.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4947607499649179 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4947607499649179 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4947607499649179 + + + Final RHF results + ------------------ + + Total SCF energy = -593.035389720543 + One-electron energy = -812.017297526589 + Two-electron energy = 219.476668556012 + Nuclear repulsion energy = -0.494760749965 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4947607499649179 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.13530946 -0.08803277 0.29765380 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 4.8582582590 -3.1607984961 10.6871984445 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.255698 -0.166358 0.562484 -0.004517 -0.000456 -0.000434 + + Bq nuclear interaction energy = -0.4947607499649179 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.17003388 -0.07996013 0.28660287 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 6.1050314756 -2.8709520779 10.2904170108 Forming initial guess at 50.3s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5003417054859974 - Starting SCF solution at 50.4s + Starting SCF solution at 50.3s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5003417054859974 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5003417054859974 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5003417054859974 Final RHF results ------------------ - Total SCF energy = -593.043536220767 - One-electron energy = -811.870636068936 - Two-electron energy = 219.476550451353 - Nuclear repulsion energy = -0.649450603183 + Total SCF energy = -593.035683618295 + One-electron energy = -812.012005873963 + Two-electron energy = 219.476663961154 + Nuclear repulsion energy = -0.500341705486 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5003417054859974 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.01651366 0.05680114 0.19442165 - 2 Bq 0.0000 -0.25693096 -2.83802356 -0.53251539 - 3 Bq 0.0000 -0.71435729 -3.32160464 0.15505976 - 4 Bq 0.0000 -0.48372086 -3.01573538 -1.44511270 - 5 Bq 0.0000 2.83930171 0.06055800 -0.01504852 - 6 Bq 0.0000 3.37734472 -0.22476090 0.72316010 - 7 Bq 0.0000 3.08680426 -0.20140677 -0.90159572 - 8 Bq 0.0000 -0.18227094 0.57910247 -2.71042170 - 9 Bq 0.0000 0.42038362 1.19336903 -3.12914974 - 10 Bq 0.0000 -0.98260941 0.32958596 -3.17199385 - 11 Bq 0.0000 0.13774084 -0.71994503 2.95901721 - 12 Bq 0.0000 0.85519204 -1.34234672 3.07618799 - 13 Bq 0.0000 0.09641288 0.04346902 3.53463861 - 14 Bq 0.0000 -2.91143687 0.40870897 0.34618387 - 15 Bq 0.0000 -2.99621388 0.69188032 1.25639042 - 16 Bq 0.0000 -3.20466486 0.98953804 -0.35560238 - 17 Bq 0.0000 0.11520807 2.83935996 0.22068131 - 18 Bq 0.0000 0.27069962 2.93199822 1.16040984 - 19 Bq 0.0000 -0.17108248 3.57376191 -0.32203454 - 20 Bq -0.8476 -2.02384691 -2.36666049 -3.60537169 - 21 Bq 0.4238 -2.52473853 -3.14412839 -3.98570339 - 22 Bq 0.4238 -2.67226100 -1.67411428 -3.28923909 - 23 Bq -0.8476 -3.15037667 2.70762603 2.40954754 - 24 Bq 0.4238 -3.52386171 3.61269441 2.20617405 - 25 Bq 0.4238 -3.54004433 2.37050250 3.26658165 - 26 Bq -0.8476 1.94830464 2.08956622 2.56484424 - 27 Bq 0.4238 2.04463894 3.05936192 2.34075356 - 28 Bq 0.4238 2.63294334 1.83510207 3.24786580 + 1 K 19.0000 0.17003388 -0.07996013 0.28660287 Atomic Mass ----------- @@ -28431,13 +24211,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6494506032 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.5929194102 2.0394332677 6.9806693422 + 6.1050314756 -2.8709520779 10.2904170108 @@ -28445,41 +24225,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.031206 0.107339 0.367404 -0.001215 -0.003128 -0.003710 - 2 Bq -0.485529 -5.363087 -1.006308 0.000000 0.000000 0.000000 - 3 Bq -1.349940 -6.276923 0.293020 0.000000 0.000000 0.000000 - 4 Bq -0.914100 -5.698914 -2.730867 0.000000 0.000000 0.000000 - 5 Bq 5.365502 0.114438 -0.028438 0.000000 0.000000 0.000000 - 6 Bq 6.382256 -0.424737 1.366574 0.000000 0.000000 0.000000 - 7 Bq 5.833214 -0.380604 -1.703769 0.000000 0.000000 0.000000 - 8 Bq -0.344442 1.094345 -5.121954 0.000000 0.000000 0.000000 - 9 Bq 0.794410 2.255140 -5.913236 0.000000 0.000000 0.000000 - 10 Bq -1.856863 0.622827 -5.994199 0.000000 0.000000 0.000000 - 11 Bq 0.260292 -1.360499 5.591732 0.000000 0.000000 0.000000 - 12 Bq 1.616079 -2.536667 5.813152 0.000000 0.000000 0.000000 - 13 Bq 0.182194 0.082145 6.679498 0.000000 0.000000 0.000000 - 14 Bq -5.501818 0.772348 0.654193 0.000000 0.000000 0.000000 - 15 Bq -5.662023 1.307464 2.374234 0.000000 0.000000 0.000000 - 16 Bq -6.055938 1.869956 -0.671991 0.000000 0.000000 0.000000 - 17 Bq 0.217712 5.365612 0.417027 0.000000 0.000000 0.000000 - 18 Bq 0.511548 5.540673 2.192857 0.000000 0.000000 0.000000 - 19 Bq -0.323299 6.753431 -0.608557 0.000000 0.000000 0.000000 - 20 Bq -3.824516 -4.472340 -6.813165 -0.003996 -0.004747 -0.007442 - 21 Bq -4.771064 -5.941541 -7.531887 0.001508 0.001900 0.002481 - 22 Bq -5.049841 -3.163617 -6.215761 0.003015 0.001942 0.003907 - 23 Bq -5.953349 5.116671 4.553385 -0.007313 0.006115 0.005108 - 24 Bq -6.659133 6.827003 4.169064 0.002662 -0.002672 -0.001511 - 25 Bq -6.689714 4.479600 6.172944 0.002940 -0.001910 -0.002537 - 26 Bq 3.681762 3.948708 4.846853 0.009287 0.009766 0.011387 - 27 Bq 3.863807 5.781356 4.423383 -0.003229 -0.004779 -0.003414 - 28 Bq 4.975541 3.467840 6.137576 -0.003660 -0.002485 -0.004269 + 1 K 0.321317 -0.151103 0.541601 -0.004508 -0.000474 -0.000459 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5003417054859974 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -28490,53 +24240,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 28 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.01714716 0.05757292 0.19687435 - 2 Bq 0.0000 -0.25856448 -2.84354013 -0.53391230 - 3 Bq 0.0000 -0.70568826 -3.31377406 0.16951463 - 4 Bq 0.0000 -0.47190420 -3.00372162 -1.45297544 - 5 Bq 0.0000 2.84589784 0.06341852 -0.01457421 - 6 Bq 0.0000 3.36657651 -0.21609538 0.73816399 - 7 Bq 0.0000 3.07046750 -0.19183581 -0.90914824 - 8 Bq 0.0000 -0.18381754 0.58229555 -2.71450437 - 9 Bq 0.0000 0.43353307 1.19394425 -3.11527012 - 10 Bq 0.0000 -0.98927939 0.31781929 -3.15850045 - 11 Bq 0.0000 0.13919906 -0.72117772 2.96572391 - 12 Bq 0.0000 0.85055146 -1.35392140 3.06299816 - 13 Bq 0.0000 0.08135024 0.05111070 3.52792771 - 14 Bq 0.0000 -2.91698424 0.41044559 0.34638788 - 15 Bq 0.0000 -2.98752365 0.67423029 1.26360700 - 16 Bq 0.0000 -3.19942527 0.97685774 -0.37142362 - 17 Bq 0.0000 0.11150058 2.84601442 0.21917778 - 18 Bq 0.0000 0.27659685 2.90873566 1.15974060 - 19 Bq 0.0000 -0.17325532 3.56516259 -0.34437256 - 20 Bq -0.8476 -2.02505290 -2.36905783 -3.60457239 - 21 Bq 0.4238 -2.52709677 -3.14409866 -3.98832309 - 22 Bq 0.4238 -2.67237731 -1.67565266 -3.28808971 - 23 Bq -0.8476 -3.14958365 2.70817068 2.40824903 - 24 Bq 0.4238 -3.52776546 3.61075672 2.20253662 - 25 Bq 0.4238 -3.53174919 2.37453452 3.27001293 - 26 Bq -0.8476 1.94675815 2.08673318 2.56326352 - 27 Bq 0.4238 2.04365389 3.05656822 2.33958555 - 28 Bq 0.4238 2.63108684 1.83164093 3.24636146 + 1 K 19.0000 0.20464914 -0.07175558 0.27530905 Atomic Mass ----------- @@ -28544,74 +24267,171 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6505065171 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.6156652276 2.0671438634 7.0687330897 + 7.3478851875 -2.5763694149 9.8849146452 + + + + Forming initial guess at 50.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5058868785752579 + + Starting SCF solution at 50.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5058868785752579 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5058868785752579 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5058868785752579 + + + Final RHF results + ------------------ + + Total SCF energy = -593.035975627980 + One-electron energy = -812.006748195608 + Two-electron energy = 219.476659446203 + Nuclear repulsion energy = -0.505886878575 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5058868785752579 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.20464914 -0.07175558 0.27530905 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 7.3478851875 -2.5763694149 9.8849146452 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.386731 -0.135598 0.520259 -0.004498 -0.000489 -0.000483 + + Bq nuclear interaction energy = -0.5058868785752579 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.23911572 -0.06342617 0.26380692 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 8.5854005033 -2.2773035032 9.4719330692 Forming initial guess at 50.7s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5113874252484512 Starting SCF solution at 50.7s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5113874252484512 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5113874252484512 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5113874252484512 Final RHF results ------------------ - Total SCF energy = -593.043592012767 - One-electron energy = -811.869635947001 - Two-electron energy = 219.476550451353 - Nuclear repulsion energy = -0.650506517119 + Total SCF energy = -593.036265284349 + One-electron energy = -812.001532864712 + Two-electron energy = 219.476655005611 + Nuclear repulsion energy = -0.511387425248 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5113874252484512 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.01714716 0.05757292 0.19687435 - 2 Bq 0.0000 -0.25856448 -2.84354013 -0.53391230 - 3 Bq 0.0000 -0.70568826 -3.31377406 0.16951463 - 4 Bq 0.0000 -0.47190420 -3.00372162 -1.45297544 - 5 Bq 0.0000 2.84589784 0.06341852 -0.01457421 - 6 Bq 0.0000 3.36657651 -0.21609538 0.73816399 - 7 Bq 0.0000 3.07046750 -0.19183581 -0.90914824 - 8 Bq 0.0000 -0.18381754 0.58229555 -2.71450437 - 9 Bq 0.0000 0.43353307 1.19394425 -3.11527012 - 10 Bq 0.0000 -0.98927939 0.31781929 -3.15850045 - 11 Bq 0.0000 0.13919906 -0.72117772 2.96572391 - 12 Bq 0.0000 0.85055146 -1.35392140 3.06299816 - 13 Bq 0.0000 0.08135024 0.05111070 3.52792771 - 14 Bq 0.0000 -2.91698424 0.41044559 0.34638788 - 15 Bq 0.0000 -2.98752365 0.67423029 1.26360700 - 16 Bq 0.0000 -3.19942527 0.97685774 -0.37142362 - 17 Bq 0.0000 0.11150058 2.84601442 0.21917778 - 18 Bq 0.0000 0.27659685 2.90873566 1.15974060 - 19 Bq 0.0000 -0.17325532 3.56516259 -0.34437256 - 20 Bq -0.8476 -2.02505290 -2.36905783 -3.60457239 - 21 Bq 0.4238 -2.52709677 -3.14409866 -3.98832309 - 22 Bq 0.4238 -2.67237731 -1.67565266 -3.28808971 - 23 Bq -0.8476 -3.14958365 2.70817068 2.40824903 - 24 Bq 0.4238 -3.52776546 3.61075672 2.20253662 - 25 Bq 0.4238 -3.53174919 2.37453452 3.27001293 - 26 Bq -0.8476 1.94675815 2.08673318 2.56326352 - 27 Bq 0.4238 2.04365389 3.05656822 2.33958555 - 28 Bq 0.4238 2.63108684 1.83164093 3.24636146 + 1 K 19.0000 0.23911572 -0.06342617 0.26380692 Atomic Mass ----------- @@ -28619,13 +24439,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6505065171 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.6156652276 2.0671438634 7.0687330897 + 8.5854005033 -2.2773035032 9.4719330692 @@ -28633,41 +24453,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.032403 0.108797 0.372039 -0.001221 -0.003142 -0.003727 - 2 Bq -0.488616 -5.373512 -1.008948 0.000000 0.000000 0.000000 - 3 Bq -1.333557 -6.262125 0.320336 0.000000 0.000000 0.000000 - 4 Bq -0.891770 -5.676211 -2.745725 0.000000 0.000000 0.000000 - 5 Bq 5.377967 0.119844 -0.027541 0.000000 0.000000 0.000000 - 6 Bq 6.361907 -0.408361 1.394928 0.000000 0.000000 0.000000 - 7 Bq 5.802342 -0.362517 -1.718041 0.000000 0.000000 0.000000 - 8 Bq -0.347365 1.100379 -5.129669 0.000000 0.000000 0.000000 - 9 Bq 0.819259 2.256227 -5.887007 0.000000 0.000000 0.000000 - 10 Bq -1.869467 0.600591 -5.968700 0.000000 0.000000 0.000000 - 11 Bq 0.263048 -1.362828 5.604406 0.000000 0.000000 0.000000 - 12 Bq 1.607309 -2.558540 5.788227 0.000000 0.000000 0.000000 - 13 Bq 0.153730 0.096585 6.666817 0.000000 0.000000 0.000000 - 14 Bq -5.512301 0.775630 0.654578 0.000000 0.000000 0.000000 - 15 Bq -5.645601 1.274110 2.387871 0.000000 0.000000 0.000000 - 16 Bq -6.046037 1.845993 -0.701889 0.000000 0.000000 0.000000 - 17 Bq 0.210706 5.378187 0.414186 0.000000 0.000000 0.000000 - 18 Bq 0.522692 5.496713 2.191592 0.000000 0.000000 0.000000 - 19 Bq -0.327405 6.737180 -0.650770 0.000000 0.000000 0.000000 - 20 Bq -3.826795 -4.476870 -6.811654 -0.003991 -0.004743 -0.007429 - 21 Bq -4.775520 -5.941485 -7.536838 0.001506 0.001895 0.002477 - 22 Bq -5.050061 -3.166524 -6.213589 0.003011 0.001941 0.003903 - 23 Bq -5.951850 5.117701 4.550931 -0.007322 0.006122 0.005106 - 24 Bq -6.666510 6.823341 4.162191 0.002667 -0.002671 -0.001507 - 25 Bq -6.674038 4.487220 6.179428 0.002939 -0.001916 -0.002542 - 26 Bq 3.678839 3.943354 4.843866 0.009321 0.009794 0.011421 - 27 Bq 3.861946 5.776076 4.421176 -0.003238 -0.004791 -0.003421 - 28 Bq 4.972033 3.461299 6.134734 -0.003671 -0.002489 -0.004281 + 1 K 0.451863 -0.119858 0.498523 -0.004487 -0.000500 -0.000508 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5113874252484512 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -28678,53 +24468,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 28 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.01779227 0.05836193 0.19935860 - 2 Bq 0.0000 -0.25974372 -2.84865167 -0.53516724 - 3 Bq 0.0000 -0.70012088 -3.30870935 0.17916039 - 4 Bq 0.0000 -0.46423555 -2.99586068 -1.45840155 - 5 Bq 0.0000 2.85198892 0.06670564 -0.01399447 - 6 Bq 0.0000 3.35945079 -0.21047670 0.74856797 - 7 Bq 0.0000 3.05910785 -0.18539840 -0.91365791 - 8 Bq 0.0000 -0.18524086 0.58526161 -2.71799880 - 9 Bq 0.0000 0.44239012 1.19449919 -3.10627446 - 10 Bq 0.0000 -0.99377639 0.31001005 -3.14968835 - 11 Bq 0.0000 0.14020906 -0.72251952 2.97202269 - 12 Bq 0.0000 0.84776488 -1.36159665 3.05444988 - 13 Bq 0.0000 0.07157556 0.05638579 3.52378800 - 14 Bq 0.0000 -2.92230283 0.41155673 0.34643871 - 15 Bq 0.0000 -2.98141217 0.66218819 1.26814313 - 16 Bq 0.0000 -3.19578178 0.96839077 -0.38225472 - 17 Bq 0.0000 0.10787206 2.85195879 0.21730728 - 18 Bq 0.0000 0.28037662 2.89305424 1.15773402 - 19 Bq 0.0000 -0.17517935 3.56079884 -0.35999392 - 20 Bq -0.8476 -2.02626978 -2.37146740 -3.60375269 - 21 Bq 0.4238 -2.52926143 -3.14419147 -3.99091912 - 22 Bq 0.4238 -2.67267271 -1.67735598 -3.28693493 - 23 Bq -0.8476 -3.14877470 2.70871363 2.40694629 - 24 Bq 0.4238 -3.53140864 3.60891988 2.19905060 - 25 Bq 0.4238 -3.52356059 2.37859029 3.27329191 - 26 Bq -0.8476 1.94518552 2.08386694 2.56165935 - 27 Bq 0.4238 2.04261177 3.05374474 2.33839761 - 28 Bq 0.4238 2.62921324 1.82816568 3.24483104 + 1 K 19.0000 0.27338634 -0.05497698 0.25213050 Atomic Mass ----------- @@ -28732,74 +24495,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6516100617 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.6388277116 2.0954730695 7.1579293916 + 9.8158799971 -1.9739369988 9.0526934798 - Forming initial guess at 51.0s + Forming initial guess at 50.9s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5168333755378220 - Starting SCF solution at 51.0s + Starting SCF solution at 50.9s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5168333755378220 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5168333755378220 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5168333755378220 Final RHF results ------------------ - Total SCF energy = -593.043650315659 - One-electron energy = -811.868590705345 - Two-electron energy = 219.476550451353 - Nuclear repulsion energy = -0.651610061667 + Total SCF energy = -593.036552062927 + One-electron energy = -811.996369320786 + Two-electron energy = 219.476650633396 + Nuclear repulsion energy = -0.516833375538 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5168333755378220 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.01779227 0.05836193 0.19935860 - 2 Bq 0.0000 -0.25974372 -2.84865167 -0.53516724 - 3 Bq 0.0000 -0.70012088 -3.30870935 0.17916039 - 4 Bq 0.0000 -0.46423555 -2.99586068 -1.45840155 - 5 Bq 0.0000 2.85198892 0.06670564 -0.01399447 - 6 Bq 0.0000 3.35945079 -0.21047670 0.74856797 - 7 Bq 0.0000 3.05910785 -0.18539840 -0.91365791 - 8 Bq 0.0000 -0.18524086 0.58526161 -2.71799880 - 9 Bq 0.0000 0.44239012 1.19449919 -3.10627446 - 10 Bq 0.0000 -0.99377639 0.31001005 -3.14968835 - 11 Bq 0.0000 0.14020906 -0.72251952 2.97202269 - 12 Bq 0.0000 0.84776488 -1.36159665 3.05444988 - 13 Bq 0.0000 0.07157556 0.05638579 3.52378800 - 14 Bq 0.0000 -2.92230283 0.41155673 0.34643871 - 15 Bq 0.0000 -2.98141217 0.66218819 1.26814313 - 16 Bq 0.0000 -3.19578178 0.96839077 -0.38225472 - 17 Bq 0.0000 0.10787206 2.85195879 0.21730728 - 18 Bq 0.0000 0.28037662 2.89305424 1.15773402 - 19 Bq 0.0000 -0.17517935 3.56079884 -0.35999392 - 20 Bq -0.8476 -2.02626978 -2.37146740 -3.60375269 - 21 Bq 0.4238 -2.52926143 -3.14419147 -3.99091912 - 22 Bq 0.4238 -2.67267271 -1.67735598 -3.28693493 - 23 Bq -0.8476 -3.14877470 2.70871363 2.40694629 - 24 Bq 0.4238 -3.53140864 3.60891988 2.19905060 - 25 Bq 0.4238 -3.52356059 2.37859029 3.27329191 - 26 Bq -0.8476 1.94518552 2.08386694 2.56165935 - 27 Bq 0.4238 2.04261177 3.05374474 2.33839761 - 28 Bq 0.4238 2.62921324 1.82816568 3.24483104 + 1 K 19.0000 0.27338634 -0.05497698 0.25213050 Atomic Mass ----------- @@ -28807,13 +24553,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6516100617 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.6388277116 2.0954730695 7.1579293916 + 9.8158799971 -1.9739369988 9.0526934798 @@ -28821,41 +24567,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.033623 0.110288 0.376733 -0.001228 -0.003155 -0.003744 - 2 Bq -0.490844 -5.383171 -1.011319 0.000000 0.000000 0.000000 - 3 Bq -1.323037 -6.252554 0.338564 0.000000 0.000000 0.000000 - 4 Bq -0.877278 -5.661356 -2.755979 0.000000 0.000000 0.000000 - 5 Bq 5.389478 0.126055 -0.026446 0.000000 0.000000 0.000000 - 6 Bq 6.348441 -0.397743 1.414588 0.000000 0.000000 0.000000 - 7 Bq 5.780876 -0.350352 -1.726563 0.000000 0.000000 0.000000 - 8 Bq -0.350054 1.105984 -5.136273 0.000000 0.000000 0.000000 - 9 Bq 0.835996 2.257276 -5.870008 0.000000 0.000000 0.000000 - 10 Bq -1.877965 0.585834 -5.952048 0.000000 0.000000 0.000000 - 11 Bq 0.264957 -1.365364 5.616309 0.000000 0.000000 0.000000 - 12 Bq 1.602043 -2.573045 5.772073 0.000000 0.000000 0.000000 - 13 Bq 0.135258 0.106554 6.658994 0.000000 0.000000 0.000000 - 14 Bq -5.522352 0.777729 0.654674 0.000000 0.000000 0.000000 - 15 Bq -5.634052 1.251354 2.396443 0.000000 0.000000 0.000000 - 16 Bq -6.039152 1.829993 -0.722357 0.000000 0.000000 0.000000 - 17 Bq 0.203849 5.389421 0.410651 0.000000 0.000000 0.000000 - 18 Bq 0.529835 5.467080 2.187800 0.000000 0.000000 0.000000 - 19 Bq -0.331041 6.728934 -0.680290 0.000000 0.000000 0.000000 - 20 Bq -3.829095 -4.481424 -6.810105 -0.003985 -0.004739 -0.007416 - 21 Bq -4.779611 -5.941660 -7.541744 0.001503 0.001890 0.002473 - 22 Bq -5.050619 -3.169743 -6.211406 0.003008 0.001941 0.003898 - 23 Bq -5.950321 5.118727 4.548469 -0.007331 0.006129 0.005103 - 24 Bq -6.673395 6.819870 4.155603 0.002672 -0.002671 -0.001503 - 25 Bq -6.658564 4.494884 6.185625 0.002938 -0.001923 -0.002548 - 26 Bq 3.675868 3.937938 4.840834 0.009355 0.009824 0.011456 - 27 Bq 3.859977 5.770741 4.418931 -0.003248 -0.004803 -0.003428 - 28 Bq 4.968493 3.454732 6.131842 -0.003683 -0.002494 -0.004293 + 1 K 0.516625 -0.103891 0.476458 -0.004475 -0.000508 -0.000533 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5168333755378220 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -28866,53 +24582,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 28 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.01844964 0.05916910 0.20187629 - 2 Bq 0.0000 -0.26039333 -2.85329463 -0.53625737 - 3 Bq 0.0000 -0.69824136 -3.30691078 0.18372217 - 4 Bq 0.0000 -0.46132639 -2.99268659 -1.46148426 - 5 Bq 0.0000 2.85750012 0.07049065 -0.01329203 - 6 Bq 0.0000 3.35655251 -0.20845051 0.75416325 - 7 Bq 0.0000 3.05335514 -0.18265232 -0.91518363 - 8 Bq 0.0000 -0.18652107 0.58796455 -2.72080911 - 9 Bq 0.0000 0.44672218 1.19528266 -3.10293048 - 10 Bq 0.0000 -0.99618920 0.30649721 -3.14632369 - 11 Bq 0.0000 0.14069636 -0.72398960 2.97784926 - 12 Bq 0.0000 0.84738118 -1.36514506 3.05109736 - 13 Bq 0.0000 0.06772355 0.05936235 3.52271960 - 14 Bq 0.0000 -2.92736118 0.41194123 0.34631197 - 15 Bq 0.0000 -2.97815455 0.65657246 1.27012183 - 16 Bq 0.0000 -3.19398670 0.96492064 -0.38783624 - 17 Bq 0.0000 0.10433294 2.85707590 0.21500431 - 18 Bq 0.0000 0.28194236 2.88591659 1.15493632 - 19 Bq 0.0000 -0.17695212 3.56158793 -0.36842564 - 20 Bq -0.8476 -2.02749781 -2.37388871 -3.60291155 - 21 Bq 0.4238 -2.53122903 -3.14441343 -3.99348478 - 22 Bq 0.4238 -2.67315282 -1.67922742 -3.28577403 - 23 Bq -0.8476 -3.14794928 2.70925477 2.40563893 - 24 Bq 0.4238 -3.53478332 3.60719213 2.19571380 - 25 Bq 0.4238 -3.51547832 2.38266588 3.27642175 - 26 Bq -0.8476 1.94358573 2.08096608 2.56003073 - 27 Bq 0.4238 2.04151072 3.05089014 2.33718850 - 28 Bq 0.4238 2.62732143 1.82467574 3.24327400 + 1 K 19.0000 0.30740442 -0.04641061 0.24031322 Atomic Mass ----------- @@ -28920,74 +24609,171 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6527627690 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.6624304800 2.1244544675 7.2483264899 + 11.0372921717 -1.6663633616 8.6283965623 + + + + Forming initial guess at 51.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5222135147798115 + + Starting SCF solution at 51.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5222135147798115 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5222135147798115 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5222135147798115 + + + Final RHF results + ------------------ + + Total SCF energy = -593.036835373811 + One-electron energy = -811.991268181523 + Two-electron energy = 219.476646322492 + Nuclear repulsion energy = -0.522213514780 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5222135147798115 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.30740442 -0.04641061 0.24031322 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 11.0372921717 -1.6663633616 8.6283965623 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.580910 -0.087703 0.454126 -0.004461 -0.000513 -0.000558 + + Bq nuclear interaction energy = -0.5222135147798115 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.34110233 -0.03772662 0.22838805 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 12.2472089703 -1.3545664806 8.2002256713 Forming initial guess at 51.3s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5275152592404331 Starting SCF solution at 51.3s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5275152592404331 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5275152592404331 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5275152592404331 Final RHF results ------------------ - Total SCF energy = -593.043711213666 - One-electron energy = -811.867482836931 - Two-electron energy = 219.476534392296 - Nuclear repulsion energy = -0.652762769032 + Total SCF energy = -593.037114555126 + One-electron energy = -811.986241360990 + Two-electron energy = 219.476642065105 + Nuclear repulsion energy = -0.527515259240 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5275152592404331 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.01844964 0.05916910 0.20187629 - 2 Bq 0.0000 -0.26039333 -2.85329463 -0.53625737 - 3 Bq 0.0000 -0.69824136 -3.30691078 0.18372217 - 4 Bq 0.0000 -0.46132639 -2.99268659 -1.46148426 - 5 Bq 0.0000 2.85750012 0.07049065 -0.01329203 - 6 Bq 0.0000 3.35655251 -0.20845051 0.75416325 - 7 Bq 0.0000 3.05335514 -0.18265232 -0.91518363 - 8 Bq 0.0000 -0.18652107 0.58796455 -2.72080911 - 9 Bq 0.0000 0.44672218 1.19528266 -3.10293048 - 10 Bq 0.0000 -0.99618920 0.30649721 -3.14632369 - 11 Bq 0.0000 0.14069636 -0.72398960 2.97784926 - 12 Bq 0.0000 0.84738118 -1.36514506 3.05109736 - 13 Bq 0.0000 0.06772355 0.05936235 3.52271960 - 14 Bq 0.0000 -2.92736118 0.41194123 0.34631197 - 15 Bq 0.0000 -2.97815455 0.65657246 1.27012183 - 16 Bq 0.0000 -3.19398670 0.96492064 -0.38783624 - 17 Bq 0.0000 0.10433294 2.85707590 0.21500431 - 18 Bq 0.0000 0.28194236 2.88591659 1.15493632 - 19 Bq 0.0000 -0.17695212 3.56158793 -0.36842564 - 20 Bq -0.8476 -2.02749781 -2.37388871 -3.60291155 - 21 Bq 0.4238 -2.53122903 -3.14441343 -3.99348478 - 22 Bq 0.4238 -2.67315282 -1.67922742 -3.28577403 - 23 Bq -0.8476 -3.14794928 2.70925477 2.40563893 - 24 Bq 0.4238 -3.53478332 3.60719213 2.19571380 - 25 Bq 0.4238 -3.51547832 2.38266588 3.27642175 - 26 Bq -0.8476 1.94358573 2.08096608 2.56003073 - 27 Bq 0.4238 2.04151072 3.05089014 2.33718850 - 28 Bq 0.4238 2.62732143 1.82467574 3.24327400 + 1 K 19.0000 0.34110233 -0.03772662 0.22838805 Atomic Mass ----------- @@ -28995,13 +24781,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6527627690 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.6624304800 2.1244544675 7.2483264899 + 12.2472089703 -1.3545664806 8.2002256713 @@ -29009,41 +24795,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.034865 0.111813 0.381491 -0.001235 -0.003169 -0.003761 - 2 Bq -0.492072 -5.391945 -1.013379 0.000000 0.000000 0.000000 - 3 Bq -1.319485 -6.249155 0.347185 0.000000 0.000000 0.000000 - 4 Bq -0.871780 -5.655358 -2.761805 0.000000 0.000000 0.000000 - 5 Bq 5.399892 0.133208 -0.025118 0.000000 0.000000 0.000000 - 6 Bq 6.342965 -0.393914 1.425162 0.000000 0.000000 0.000000 - 7 Bq 5.770005 -0.345163 -1.729446 0.000000 0.000000 0.000000 - 8 Bq -0.352474 1.111092 -5.141584 0.000000 0.000000 0.000000 - 9 Bq 0.844183 2.258757 -5.863688 0.000000 0.000000 0.000000 - 10 Bq -1.882525 0.579196 -5.945690 0.000000 0.000000 0.000000 - 11 Bq 0.265878 -1.368142 5.627319 0.000000 0.000000 0.000000 - 12 Bq 1.601318 -2.579750 5.765738 0.000000 0.000000 0.000000 - 13 Bq 0.127979 0.112179 6.656975 0.000000 0.000000 0.000000 - 14 Bq -5.531910 0.778456 0.654435 0.000000 0.000000 0.000000 - 15 Bq -5.627896 1.240742 2.400182 0.000000 0.000000 0.000000 - 16 Bq -6.035760 1.823436 -0.732904 0.000000 0.000000 0.000000 - 17 Bq 0.197161 5.399091 0.406299 0.000000 0.000000 0.000000 - 18 Bq 0.532794 5.453592 2.182513 0.000000 0.000000 0.000000 - 19 Bq -0.334391 6.730425 -0.696223 0.000000 0.000000 0.000000 - 20 Bq -3.831415 -4.485999 -6.808516 -0.003980 -0.004735 -0.007403 - 21 Bq -4.783329 -5.942080 -7.546592 0.001501 0.001886 0.002470 - 22 Bq -5.051526 -3.173280 -6.209213 0.003004 0.001941 0.003893 - 23 Bq -5.948762 5.119749 4.545998 -0.007340 0.006137 0.005101 - 24 Bq -6.679772 6.816605 4.149297 0.002677 -0.002671 -0.001500 - 25 Bq -6.643291 4.502586 6.191539 0.002937 -0.001929 -0.002553 - 26 Bq 3.672844 3.932456 4.837757 0.009389 0.009854 0.011492 - 27 Bq 3.857896 5.765346 4.416646 -0.003257 -0.004816 -0.003435 - 28 Bq 4.964918 3.448137 6.128899 -0.003695 -0.002498 -0.004305 + 1 K 0.644590 -0.071293 0.431591 -0.004446 -0.000513 -0.000583 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5275152592404331 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -29054,53 +24810,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 28 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.01911976 0.05999511 0.20442866 - 2 Bq 0.0000 -0.26047004 -2.85743732 -0.53717061 - 3 Bq 0.0000 -0.70038959 -3.30863535 0.18306558 - 4 Bq 0.0000 -0.46352594 -2.99446895 -1.46228662 - 5 Bq 0.0000 2.86239782 0.07481787 -0.01245723 - 6 Bq 0.0000 3.35814821 -0.21035084 0.75484936 - 7 Bq 0.0000 3.05350333 -0.18394280 -0.91377327 - 8 Bq 0.0000 -0.18764821 0.59038645 -2.72288249 - 9 Bq 0.0000 0.44642078 1.19642677 -3.10566271 - 10 Bq 0.0000 -0.99657398 0.30744677 -3.14883229 - 11 Bq 0.0000 0.14061801 -0.72560090 2.98317279 - 12 Bq 0.0000 0.84972519 -1.36443619 3.05321220 - 13 Bq 0.0000 0.07015237 0.06010735 3.52497177 - 14 Bq 0.0000 -2.93214862 0.41154252 0.34599412 - 15 Bq 0.0000 -2.97785366 0.65783921 1.26962718 - 16 Bq 0.0000 -3.19413226 0.96688555 -0.38804110 - 17 Bq 0.0000 0.10088413 2.86130424 0.21222938 - 18 Bq 0.0000 0.28127819 2.88783986 1.15169886 - 19 Bq 0.0000 -0.17859724 3.56801118 -0.36941009 - 20 Bq -0.8476 -2.02873722 -2.37632114 -3.60204790 - 21 Bq 0.4238 -2.53299647 -3.14477091 -3.99601297 - 22 Bq 0.4238 -2.67382281 -1.68126981 -3.28460637 - 23 Bq -0.8476 -3.14710685 2.70979396 2.40432662 - 24 Bq 0.4238 -3.53788189 3.60558137 2.19252382 - 25 Bq 0.4238 -3.50750255 2.38675711 3.27940533 - 26 Bq -0.8476 1.94195781 2.07802931 2.55837669 - 27 Bq 0.4238 2.04034894 3.04800319 2.33595705 - 28 Bq 0.4238 2.62541031 1.82117064 3.24168989 + 1 K 19.0000 0.37439949 -0.02892088 0.21638761 Atomic Mass ----------- @@ -29108,74 +24837,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6539659497 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.6864910359 2.1541119031 7.3399687833 + 13.4427363498 -1.0383983816 7.7693524290 Forming initial guess at 51.6s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5327241773757256 Starting SCF solution at 51.6s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5327241773757256 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5327241773757256 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5327241773757256 Final RHF results ------------------ - Total SCF energy = -593.043774771630 - One-electron energy = -811.866343214178 - Two-electron energy = 219.476534392296 - Nuclear repulsion energy = -0.653965949748 + Total SCF energy = -593.037388847738 + One-electron energy = -811.981302523505 + Two-electron energy = 219.476637853142 + Nuclear repulsion energy = -0.532724177376 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5327241773757256 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.01911976 0.05999511 0.20442866 - 2 Bq 0.0000 -0.26047004 -2.85743732 -0.53717061 - 3 Bq 0.0000 -0.70038959 -3.30863535 0.18306558 - 4 Bq 0.0000 -0.46352594 -2.99446895 -1.46228662 - 5 Bq 0.0000 2.86239782 0.07481787 -0.01245723 - 6 Bq 0.0000 3.35814821 -0.21035084 0.75484936 - 7 Bq 0.0000 3.05350333 -0.18394280 -0.91377327 - 8 Bq 0.0000 -0.18764821 0.59038645 -2.72288249 - 9 Bq 0.0000 0.44642078 1.19642677 -3.10566271 - 10 Bq 0.0000 -0.99657398 0.30744677 -3.14883229 - 11 Bq 0.0000 0.14061801 -0.72560090 2.98317279 - 12 Bq 0.0000 0.84972519 -1.36443619 3.05321220 - 13 Bq 0.0000 0.07015237 0.06010735 3.52497177 - 14 Bq 0.0000 -2.93214862 0.41154252 0.34599412 - 15 Bq 0.0000 -2.97785366 0.65783921 1.26962718 - 16 Bq 0.0000 -3.19413226 0.96688555 -0.38804110 - 17 Bq 0.0000 0.10088413 2.86130424 0.21222938 - 18 Bq 0.0000 0.28127819 2.88783986 1.15169886 - 19 Bq 0.0000 -0.17859724 3.56801118 -0.36941009 - 20 Bq -0.8476 -2.02873722 -2.37632114 -3.60204790 - 21 Bq 0.4238 -2.53299647 -3.14477091 -3.99601297 - 22 Bq 0.4238 -2.67382281 -1.68126981 -3.28460637 - 23 Bq -0.8476 -3.14710685 2.70979396 2.40432662 - 24 Bq 0.4238 -3.53788189 3.60558137 2.19252382 - 25 Bq 0.4238 -3.50750255 2.38675711 3.27940533 - 26 Bq -0.8476 1.94195781 2.07802931 2.55837669 - 27 Bq 0.4238 2.04034894 3.04800319 2.33595705 - 28 Bq 0.4238 2.62541031 1.82117064 3.24168989 + 1 K 19.0000 0.37439949 -0.02892088 0.21638761 Atomic Mass ----------- @@ -29183,13 +24895,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6539659497 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.6864910359 2.1541119031 7.3399687833 + 13.4427363498 -1.0383983816 7.7693524290 @@ -29197,41 +24909,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.036131 0.113374 0.386314 -0.001242 -0.003183 -0.003777 - 2 Bq -0.492217 -5.399774 -1.015105 0.000000 0.000000 0.000000 - 3 Bq -1.323544 -6.252414 0.345944 0.000000 0.000000 0.000000 - 4 Bq -0.875937 -5.658726 -2.763321 0.000000 0.000000 0.000000 - 5 Bq 5.409148 0.141385 -0.023541 0.000000 0.000000 0.000000 - 6 Bq 6.345980 -0.397505 1.426458 0.000000 0.000000 0.000000 - 7 Bq 5.770285 -0.347601 -1.726781 0.000000 0.000000 0.000000 - 8 Bq -0.354604 1.115669 -5.145502 0.000000 0.000000 0.000000 - 9 Bq 0.843613 2.260919 -5.868852 0.000000 0.000000 0.000000 - 10 Bq -1.883252 0.580990 -5.950430 0.000000 0.000000 0.000000 - 11 Bq 0.265730 -1.371187 5.637379 0.000000 0.000000 0.000000 - 12 Bq 1.605748 -2.578411 5.769734 0.000000 0.000000 0.000000 - 13 Bq 0.132569 0.113586 6.661231 0.000000 0.000000 0.000000 - 14 Bq -5.540957 0.777703 0.653834 0.000000 0.000000 0.000000 - 15 Bq -5.627327 1.243136 2.399247 0.000000 0.000000 0.000000 - 16 Bq -6.036035 1.827149 -0.733291 0.000000 0.000000 0.000000 - 17 Bq 0.190643 5.407081 0.401055 0.000000 0.000000 0.000000 - 18 Bq 0.531539 5.457226 2.176395 0.000000 0.000000 0.000000 - 19 Bq -0.337500 6.742563 -0.698084 0.000000 0.000000 0.000000 - 20 Bq -3.833757 -4.490596 -6.806884 -0.003975 -0.004730 -0.007390 - 21 Bq -4.786669 -5.942755 -7.551370 0.001498 0.001881 0.002466 - 22 Bq -5.052792 -3.177139 -6.207006 0.003000 0.001941 0.003888 - 23 Bq -5.947170 5.120768 4.543518 -0.007350 0.006144 0.005099 - 24 Bq -6.685627 6.813561 4.143269 0.002682 -0.002671 -0.001497 - 25 Bq -6.628219 4.510317 6.197177 0.002937 -0.001935 -0.002558 - 26 Bq 3.669768 3.926906 4.834631 0.009425 0.009884 0.011529 - 27 Bq 3.855700 5.759891 4.414319 -0.003267 -0.004829 -0.003442 - 28 Bq 4.961306 3.441513 6.125906 -0.003707 -0.002502 -0.004317 + 1 K 0.707512 -0.054653 0.408913 -0.004430 -0.000510 -0.000608 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5327241773757256 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -29242,53 +24924,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 28 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.01980274 0.06083988 0.20701709 - 2 Bq 0.0000 -0.25996691 -2.86108178 -0.53790652 - 3 Bq 0.0000 -0.70661911 -3.31386960 0.17716972 - 4 Bq 0.0000 -0.47089143 -3.00119953 -1.46079701 - 5 Bq 0.0000 2.86669117 0.07969877 -0.01148888 - 6 Bq 0.0000 3.36416041 -0.21625798 0.75060232 - 7 Bq 0.0000 3.05949862 -0.18936158 -0.90942029 - 8 Bq 0.0000 -0.18862270 0.59252855 -2.72421381 - 9 Bq 0.0000 0.44147425 1.19791499 -3.11451386 - 10 Bq 0.0000 -0.99491476 0.31286093 -3.15725900 - 11 Bq 0.0000 0.13996702 -0.72735831 2.98799743 - 12 Bq 0.0000 0.85484586 -1.35941905 3.06077441 - 13 Bq 0.0000 0.07892495 0.05864354 3.53051375 - 14 Bq 0.0000 -2.93667455 0.41035431 0.34548364 - 15 Bq 0.0000 -2.98044530 0.66604538 1.26665422 - 16 Bq 0.0000 -3.19614514 0.97432633 -0.38284291 - 17 Bq 0.0000 0.09751801 2.86464293 0.20897282 - 18 Bq 0.0000 0.27842805 2.89887697 1.14809404 - 19 Bq 0.0000 -0.18005007 3.58004232 -0.36287390 - 20 Bq -0.8476 -2.02998797 -2.37876360 -3.60116081 - 21 Bq 0.4238 -2.53456085 -3.14526993 -3.99849591 - 22 Bq 0.4238 -2.67468712 -1.68348523 -3.28343156 - 23 Bq -0.8476 -3.14624699 2.71033097 2.40300927 - 24 Bq 0.4238 -3.54069665 3.60409533 2.18947848 - 25 Bq 0.4238 -3.49963500 2.39085892 3.28224482 - 26 Bq -0.8476 1.94030106 2.07505588 2.55669658 - 27 Bq 0.4238 2.03912486 3.04508323 2.33470237 - 28 Bq 0.4238 2.62347904 1.81765055 3.24007859 + 1 K 19.0000 0.40720019 -0.01998493 0.20434441 Atomic Mass ----------- @@ -29296,74 +24951,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6552206124 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.7110134122 2.1844432454 7.4329060578 + 14.6204388027 -0.7175547201 7.3369439180 Forming initial guess at 51.8s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5378239167184942 Starting SCF solution at 51.8s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5378239167184942 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5378239167184942 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5378239167184942 Final RHF results ------------------ - Total SCF energy = -593.043841045512 - One-electron energy = -811.865145387080 - Two-electron energy = 219.476524953995 - Nuclear repulsion energy = -0.655220612426 + Total SCF energy = -593.037657391530 + One-electron energy = -811.976467153352 + Two-electron energy = 219.476633678541 + Nuclear repulsion energy = -0.537823916718 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5378239167184942 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.01980274 0.06083988 0.20701709 - 2 Bq 0.0000 -0.25996691 -2.86108178 -0.53790652 - 3 Bq 0.0000 -0.70661911 -3.31386960 0.17716972 - 4 Bq 0.0000 -0.47089143 -3.00119953 -1.46079701 - 5 Bq 0.0000 2.86669117 0.07969877 -0.01148888 - 6 Bq 0.0000 3.36416041 -0.21625798 0.75060232 - 7 Bq 0.0000 3.05949862 -0.18936158 -0.90942029 - 8 Bq 0.0000 -0.18862270 0.59252855 -2.72421381 - 9 Bq 0.0000 0.44147425 1.19791499 -3.11451386 - 10 Bq 0.0000 -0.99491476 0.31286093 -3.15725900 - 11 Bq 0.0000 0.13996702 -0.72735831 2.98799743 - 12 Bq 0.0000 0.85484586 -1.35941905 3.06077441 - 13 Bq 0.0000 0.07892495 0.05864354 3.53051375 - 14 Bq 0.0000 -2.93667455 0.41035431 0.34548364 - 15 Bq 0.0000 -2.98044530 0.66604538 1.26665422 - 16 Bq 0.0000 -3.19614514 0.97432633 -0.38284291 - 17 Bq 0.0000 0.09751801 2.86464293 0.20897282 - 18 Bq 0.0000 0.27842805 2.89887697 1.14809404 - 19 Bq 0.0000 -0.18005007 3.58004232 -0.36287390 - 20 Bq -0.8476 -2.02998797 -2.37876360 -3.60116081 - 21 Bq 0.4238 -2.53456085 -3.14526993 -3.99849591 - 22 Bq 0.4238 -2.67468712 -1.68348523 -3.28343156 - 23 Bq -0.8476 -3.14624699 2.71033097 2.40300927 - 24 Bq 0.4238 -3.54069665 3.60409533 2.18947848 - 25 Bq 0.4238 -3.49963500 2.39085892 3.28224482 - 26 Bq -0.8476 1.94030106 2.07505588 2.55669658 - 27 Bq 0.4238 2.03912486 3.04508323 2.33470237 - 28 Bq 0.4238 2.62347904 1.81765055 3.24007859 + 1 K 19.0000 0.40720019 -0.01998493 0.20434441 Atomic Mass ----------- @@ -29371,13 +25009,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.6552206124 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.7110134122 2.1844432454 7.4329060578 + 14.6204388027 -0.7175547201 7.3369439180 @@ -29385,41 +25023,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.037422 0.114971 0.391206 -0.001249 -0.003197 -0.003794 - 2 Bq -0.491266 -5.406661 -1.016496 0.000000 0.000000 0.000000 - 3 Bq -1.335317 -6.262305 0.334802 0.000000 0.000000 0.000000 - 4 Bq -0.889856 -5.671445 -2.760506 0.000000 0.000000 0.000000 - 5 Bq 5.417261 0.150609 -0.021711 0.000000 0.000000 0.000000 - 6 Bq 6.357341 -0.408668 1.418433 0.000000 0.000000 0.000000 - 7 Bq 5.781614 -0.357841 -1.718555 0.000000 0.000000 0.000000 - 8 Bq -0.356445 1.119717 -5.148018 0.000000 0.000000 0.000000 - 9 Bq 0.834265 2.263731 -5.885578 0.000000 0.000000 0.000000 - 10 Bq -1.880116 0.591221 -5.966354 0.000000 0.000000 0.000000 - 11 Bq 0.264499 -1.374508 5.646496 0.000000 0.000000 0.000000 - 12 Bq 1.615424 -2.568930 5.784025 0.000000 0.000000 0.000000 - 13 Bq 0.149147 0.110820 6.671704 0.000000 0.000000 0.000000 - 14 Bq -5.549510 0.775457 0.652869 0.000000 0.000000 0.000000 - 15 Bq -5.632225 1.258643 2.393629 0.000000 0.000000 0.000000 - 16 Bq -6.039839 1.841210 -0.723468 0.000000 0.000000 0.000000 - 17 Bq 0.184282 5.413390 0.394901 0.000000 0.000000 0.000000 - 18 Bq 0.526153 5.478083 2.169583 0.000000 0.000000 0.000000 - 19 Bq -0.340245 6.765299 -0.685732 0.000000 0.000000 0.000000 - 20 Bq -3.836121 -4.495211 -6.805207 -0.003970 -0.004726 -0.007377 - 21 Bq -4.789626 -5.943698 -7.556062 0.001495 0.001877 0.002462 - 22 Bq -5.054426 -3.181326 -6.204786 0.002996 0.001940 0.003882 - 23 Bq -5.945545 5.121783 4.541029 -0.007359 0.006152 0.005097 - 24 Bq -6.690946 6.810753 4.137514 0.002686 -0.002671 -0.001493 - 25 Bq -6.613351 4.518068 6.202543 0.002936 -0.001942 -0.002563 - 26 Bq 3.666637 3.921287 4.831456 0.009461 0.009915 0.011566 - 27 Bq 3.853387 5.754373 4.411948 -0.003277 -0.004842 -0.003450 - 28 Bq 4.957657 3.434861 6.122861 -0.003719 -0.002507 -0.004330 + 1 K 0.769497 -0.037766 0.386155 -0.004414 -0.000504 -0.000633 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5378239167184942 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -29430,50 +25038,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 25 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.02049867 0.06170355 0.20964158 - 2 Bq 0.0000 -0.25891513 -2.86426318 -0.53847646 - 3 Bq 0.0000 -0.71668323 -3.32233085 0.16613082 - 4 Bq 0.0000 -0.48317372 -3.01259271 -1.45692920 - 5 Bq 0.0000 2.87043039 0.08510841 -0.01039449 - 6 Bq 0.0000 3.37417751 -0.22597431 0.74148013 - 7 Bq 0.0000 3.07094772 -0.19872266 -0.90206804 - 8 Bq 0.0000 -0.18945520 0.59441089 -2.72484684 - 9 Bq 0.0000 0.43196870 1.19958366 -3.12913301 - 10 Bq 0.0000 -0.99112516 0.32257792 -3.17125597 - 11 Bq 0.0000 0.13877414 -0.72925730 2.99236127 - 12 Bq 0.0000 0.86250261 -1.35013305 3.07347509 - 13 Bq 0.0000 0.09379316 0.05494247 3.53903890 - 14 Bq 0.0000 -2.94096610 0.40842251 0.34479141 - 15 Bq 0.0000 -2.98571196 0.68083280 1.26110985 - 16 Bq 0.0000 -3.19980091 0.98687151 -0.37232106 - 17 Bq 0.0000 0.09422010 2.86715243 0.20525640 - 18 Bq 0.0000 0.27348595 2.91860673 1.14390719 - 19 Bq 0.0000 -0.18116788 3.59713657 -0.34893996 - 20 Bq -0.8476 -3.14536954 2.71086544 2.40168718 - 21 Bq 0.4238 -3.54321973 3.60274161 2.18657611 - 22 Bq 0.4238 -3.49187977 2.39496487 3.28494146 - 23 Bq -0.8476 1.93861530 2.07204598 2.55499024 - 24 Bq 0.4238 2.03783738 3.04213052 2.33342398 - 25 Bq 0.4238 2.62152733 1.81411667 3.23844051 + 1 K 19.0000 0.43939148 -0.01090517 0.19229105 Atomic Mass ----------- @@ -29481,71 +25065,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.5643980265 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.7360006371 2.2154532210 7.5271375819 + 15.7762604450 -0.3915480423 6.9041703768 - Forming initial guess at 52.2s + Forming initial guess at 52.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5427959564696609 - Starting SCF solution at 52.2s + Starting SCF solution at 52.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5427959564696609 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5427959564696609 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5427959564696609 Final RHF results ------------------ - Total SCF energy = -593.039067558719 - One-electron energy = -811.951061751619 - Two-electron energy = 219.476392219423 - Nuclear repulsion energy = -0.564398026523 + Total SCF energy = -593.037919212213 + One-electron energy = -811.971752789233 + Two-electron energy = 219.476629533489 + Nuclear repulsion energy = -0.542795956470 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5427959564696609 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.02049867 0.06170355 0.20964158 - 2 Bq 0.0000 -0.25891513 -2.86426318 -0.53847646 - 3 Bq 0.0000 -0.71668323 -3.32233085 0.16613082 - 4 Bq 0.0000 -0.48317372 -3.01259271 -1.45692920 - 5 Bq 0.0000 2.87043039 0.08510841 -0.01039449 - 6 Bq 0.0000 3.37417751 -0.22597431 0.74148013 - 7 Bq 0.0000 3.07094772 -0.19872266 -0.90206804 - 8 Bq 0.0000 -0.18945520 0.59441089 -2.72484684 - 9 Bq 0.0000 0.43196870 1.19958366 -3.12913301 - 10 Bq 0.0000 -0.99112516 0.32257792 -3.17125597 - 11 Bq 0.0000 0.13877414 -0.72925730 2.99236127 - 12 Bq 0.0000 0.86250261 -1.35013305 3.07347509 - 13 Bq 0.0000 0.09379316 0.05494247 3.53903890 - 14 Bq 0.0000 -2.94096610 0.40842251 0.34479141 - 15 Bq 0.0000 -2.98571196 0.68083280 1.26110985 - 16 Bq 0.0000 -3.19980091 0.98687151 -0.37232106 - 17 Bq 0.0000 0.09422010 2.86715243 0.20525640 - 18 Bq 0.0000 0.27348595 2.91860673 1.14390719 - 19 Bq 0.0000 -0.18116788 3.59713657 -0.34893996 - 20 Bq -0.8476 -3.14536954 2.71086544 2.40168718 - 21 Bq 0.4238 -3.54321973 3.60274161 2.18657611 - 22 Bq 0.4238 -3.49187977 2.39496487 3.28494146 - 23 Bq -0.8476 1.93861530 2.07204598 2.55499024 - 24 Bq 0.4238 2.03783738 3.04213052 2.33342398 - 25 Bq 0.4238 2.62152733 1.81411667 3.23844051 + 1 K 19.0000 0.43939148 -0.01090517 0.19229105 Atomic Mass ----------- @@ -29553,13 +25123,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.5643980265 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.7360006371 2.2154532210 7.5271375819 + 15.7762604450 -0.3915480423 6.9041703768 @@ -29567,38 +25137,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.038737 0.116603 0.396165 -0.000737 -0.004122 -0.004842 - 2 Bq -0.489279 -5.412673 -1.017573 0.000000 0.000000 0.000000 - 3 Bq -1.354335 -6.278295 0.313942 0.000000 0.000000 0.000000 - 4 Bq -0.913066 -5.692975 -2.753197 0.000000 0.000000 0.000000 - 5 Bq 5.424327 0.160832 -0.019643 0.000000 0.000000 0.000000 - 6 Bq 6.376271 -0.427030 1.401194 0.000000 0.000000 0.000000 - 7 Bq 5.803250 -0.375531 -1.704661 0.000000 0.000000 0.000000 - 8 Bq -0.358018 1.123274 -5.149214 0.000000 0.000000 0.000000 - 9 Bq 0.816302 2.266884 -5.913204 0.000000 0.000000 0.000000 - 10 Bq -1.872955 0.609584 -5.992805 0.000000 0.000000 0.000000 - 11 Bq 0.262245 -1.378096 5.654743 0.000000 0.000000 0.000000 - 12 Bq 1.629894 -2.551382 5.808026 0.000000 0.000000 0.000000 - 13 Bq 0.177243 0.103826 6.687814 0.000000 0.000000 0.000000 - 14 Bq -5.557620 0.771807 0.651561 0.000000 0.000000 0.000000 - 15 Bq -5.642177 1.286587 2.383152 0.000000 0.000000 0.000000 - 16 Bq -6.046747 1.864917 -0.703585 0.000000 0.000000 0.000000 - 17 Bq 0.178050 5.418132 0.387878 0.000000 0.000000 0.000000 - 18 Bq 0.516814 5.515367 2.161671 0.000000 0.000000 0.000000 - 19 Bq -0.342358 6.797602 -0.659401 0.000000 0.000000 0.000000 - 20 Bq -5.943887 5.122793 4.538531 -0.007372 0.006162 0.005096 - 21 Bq -6.695714 6.808194 4.132030 0.002691 -0.002672 -0.001491 - 22 Bq -6.598696 4.525827 6.207639 0.002937 -0.001948 -0.002568 - 23 Bq 3.663452 3.915599 4.828231 0.009502 0.009949 0.011606 - 24 Bq 3.850954 5.748793 4.409532 -0.003289 -0.004856 -0.003458 - 25 Bq 4.953968 3.428183 6.119765 -0.003733 -0.002512 -0.004343 + 1 K 0.830329 -0.020608 0.363377 -0.004396 -0.000493 -0.000658 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5427959564696609 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -29609,50 +25152,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 25 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.02120575 0.06258884 0.21230462 - 2 Bq 0.0000 -0.25738249 -2.86704691 -0.53890278 - 3 Bq 0.0000 -0.73005263 -3.33349837 0.15019448 - 4 Bq 0.0000 -0.49982372 -3.02810190 -1.45056749 - 5 Bq 0.0000 2.87370206 0.09098573 -0.00918957 - 6 Bq 0.0000 3.38749989 -0.23902631 0.72766381 - 7 Bq 0.0000 3.08714693 -0.21156271 -0.89166039 - 8 Bq 0.0000 -0.19016568 0.59607067 -2.72487153 - 9 Bq 0.0000 0.41811623 1.20115749 -3.14879618 - 10 Bq 0.0000 -0.98509138 0.33626368 -3.19010530 - 11 Bq 0.0000 0.13710648 -0.73128372 2.99633295 - 12 Bq 0.0000 0.87219514 -1.33674423 3.09073253 - 13 Bq 0.0000 0.11419078 0.04895557 3.55000300 - 14 Bq 0.0000 -2.94506495 0.40584268 0.34393987 - 15 Bq 0.0000 -2.99330300 0.70143999 1.25286473 - 16 Bq 0.0000 -3.20475627 1.00376630 -0.35670039 - 17 Bq 0.0000 0.09097086 2.86895076 0.20113210 - 18 Bq 0.0000 0.26659941 2.94613790 1.13870657 - 19 Bq 0.0000 -0.18176299 3.61828830 -0.32797895 - 20 Bq -0.8476 -3.14447453 2.71139684 2.40036103 - 21 Bq 0.4238 -3.54544338 3.60152749 2.18381531 - 22 Bq 0.4238 -3.48424309 2.39906723 3.28749584 - 23 Bq -0.8476 1.93690081 2.06900068 2.55325804 - 24 Bq 0.4238 2.03648587 3.03914615 2.33212182 - 25 Bq 0.4238 2.61955536 1.81057109 3.23677654 + 1 K 19.0000 0.47084096 -0.00166216 0.18026039 Atomic Mass ----------- @@ -29660,71 +25179,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.5657489344 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.7613881870 2.2472395320 7.6227535349 + 16.9054474799 -0.0596793723 6.4722120374 - Forming initial guess at 52.5s + Forming initial guess at 52.3s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5476191896146023 - Starting SCF solution at 52.5s + Starting SCF solution at 52.3s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5476191896146023 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5476191896146023 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5476191896146023 Final RHF results ------------------ - Total SCF energy = -593.039138925322 - One-electron energy = -811.949782210396 - Two-electron energy = 219.476392219424 - Nuclear repulsion energy = -0.565748934350 + Total SCF energy = -593.038173199491 + One-electron energy = -811.967179421408 + Two-electron energy = 219.476625411532 + Nuclear repulsion energy = -0.547619189615 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5476191896146023 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.02120575 0.06258884 0.21230462 - 2 Bq 0.0000 -0.25738249 -2.86704691 -0.53890278 - 3 Bq 0.0000 -0.73005263 -3.33349837 0.15019448 - 4 Bq 0.0000 -0.49982372 -3.02810190 -1.45056749 - 5 Bq 0.0000 2.87370206 0.09098573 -0.00918957 - 6 Bq 0.0000 3.38749989 -0.23902631 0.72766381 - 7 Bq 0.0000 3.08714693 -0.21156271 -0.89166039 - 8 Bq 0.0000 -0.19016568 0.59607067 -2.72487153 - 9 Bq 0.0000 0.41811623 1.20115749 -3.14879618 - 10 Bq 0.0000 -0.98509138 0.33626368 -3.19010530 - 11 Bq 0.0000 0.13710648 -0.73128372 2.99633295 - 12 Bq 0.0000 0.87219514 -1.33674423 3.09073253 - 13 Bq 0.0000 0.11419078 0.04895557 3.55000300 - 14 Bq 0.0000 -2.94506495 0.40584268 0.34393987 - 15 Bq 0.0000 -2.99330300 0.70143999 1.25286473 - 16 Bq 0.0000 -3.20475627 1.00376630 -0.35670039 - 17 Bq 0.0000 0.09097086 2.86895076 0.20113210 - 18 Bq 0.0000 0.26659941 2.94613790 1.13870657 - 19 Bq 0.0000 -0.18176299 3.61828830 -0.32797895 - 20 Bq -0.8476 -3.14447453 2.71139684 2.40036103 - 21 Bq 0.4238 -3.54544338 3.60152749 2.18381531 - 22 Bq 0.4238 -3.48424309 2.39906723 3.28749584 - 23 Bq -0.8476 1.93690081 2.06900068 2.55325804 - 24 Bq 0.4238 2.03648587 3.03914615 2.33212182 - 25 Bq 0.4238 2.61955536 1.81057109 3.23677654 + 1 K 19.0000 0.47084096 -0.00166216 0.18026039 Atomic Mass ----------- @@ -29732,13 +25237,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.5657489344 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.7613881870 2.2472395320 7.6227535349 + 16.9054474799 -0.0596793723 6.4722120374 @@ -29746,38 +25251,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.040073 0.118276 0.401198 -0.000745 -0.004137 -0.004856 - 2 Bq -0.486382 -5.417933 -1.018379 0.000000 0.000000 0.000000 - 3 Bq -1.379599 -6.299399 0.283826 0.000000 0.000000 0.000000 - 4 Bq -0.944530 -5.722283 -2.741175 0.000000 0.000000 0.000000 - 5 Bq 5.430509 0.171938 -0.017366 0.000000 0.000000 0.000000 - 6 Bq 6.401447 -0.451694 1.375085 0.000000 0.000000 0.000000 - 7 Bq 5.833862 -0.399796 -1.684994 0.000000 0.000000 0.000000 - 8 Bq -0.359361 1.126410 -5.149261 0.000000 0.000000 0.000000 - 9 Bq 0.790125 2.269859 -5.950362 0.000000 0.000000 0.000000 - 10 Bq -1.861553 0.635446 -6.028425 0.000000 0.000000 0.000000 - 11 Bq 0.259094 -1.381926 5.662248 0.000000 0.000000 0.000000 - 12 Bq 1.648210 -2.526080 5.840638 0.000000 0.000000 0.000000 - 13 Bq 0.215789 0.092513 6.708533 0.000000 0.000000 0.000000 - 14 Bq -5.565366 0.766931 0.649952 0.000000 0.000000 0.000000 - 15 Bq -5.656522 1.325529 2.367571 0.000000 0.000000 0.000000 - 16 Bq -6.056111 1.896843 -0.674066 0.000000 0.000000 0.000000 - 17 Bq 0.171910 5.421531 0.380085 0.000000 0.000000 0.000000 - 18 Bq 0.503800 5.567393 2.151843 0.000000 0.000000 0.000000 - 19 Bq -0.343482 6.837573 -0.619790 0.000000 0.000000 0.000000 - 20 Bq -5.942195 5.123797 4.536025 -0.007382 0.006170 0.005094 - 21 Bq -6.699917 6.805900 4.126813 0.002696 -0.002673 -0.001488 - 22 Bq -6.584265 4.533580 6.212466 0.002936 -0.001955 -0.002573 - 23 Bq 3.660212 3.909844 4.824958 0.009539 0.009981 0.011644 - 24 Bq 3.848400 5.743153 4.407071 -0.003299 -0.004870 -0.003466 - 25 Bq 4.950242 3.421483 6.116621 -0.003745 -0.002516 -0.004356 + 1 K 0.889760 -0.003141 0.340643 -0.004378 -0.000479 -0.000683 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5476191896146023 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -29788,50 +25266,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 25 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.02192370 0.06349540 0.21500503 - 2 Bq 0.0000 -0.25546811 -2.86952315 -0.53921701 - 3 Bq 0.0000 -0.74596659 -3.34667285 0.12980352 - 4 Bq 0.0000 -0.52002558 -3.04695501 -1.44164500 - 5 Bq 0.0000 2.87662152 0.09723818 -0.00789625 - 6 Bq 0.0000 3.40321931 -0.25469874 0.70951872 - 7 Bq 0.0000 3.10713402 -0.22717236 -0.87822423 - 8 Bq 0.0000 -0.19078177 0.59755911 -2.72441692 - 9 Bq 0.0000 0.40029872 1.20231280 -3.17246369 - 10 Bq 0.0000 -0.97674519 0.35340298 -3.21277978 - 11 Bq 0.0000 0.13506226 -0.73341465 3.00000596 - 12 Bq 0.0000 0.88323470 -1.31959366 3.11172541 - 13 Bq 0.0000 0.13924542 0.04067457 3.56269360 - 14 Bq 0.0000 -2.94902336 0.40275230 0.34296114 - 15 Bq 0.0000 -3.00276077 0.72674942 1.24184225 - 16 Bq 0.0000 -3.21059478 1.02394798 -0.33641013 - 17 Bq 0.0000 0.08774750 2.87020413 0.19667766 - 18 Bq 0.0000 0.25798222 2.98014104 1.13197610 - 19 Bq 0.0000 -0.18165183 3.64215651 -0.30067787 - 20 Bq -0.8476 -3.14356212 2.71192462 2.39903169 - 21 Bq 0.4238 -3.54736058 3.60045963 2.18119457 - 22 Bq 0.4238 -3.47673216 2.40315757 3.28990837 - 23 Bq -0.8476 1.93515814 2.06592153 2.55150060 - 24 Bq 0.4238 2.03507002 3.03613171 2.33079606 - 25 Bq 0.4238 2.61756358 1.80701641 3.23508789 + 1 K 19.0000 0.50139489 0.00777029 0.16828570 Atomic Mass ----------- @@ -29839,71 +25293,171 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.5671238168 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.7871660322 2.2797892088 7.7197113487 + 18.0024801118 0.2789907654 6.0422634416 + + + + Forming initial guess at 52.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5522699742766637 + + Starting SCF solution at 52.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5522699742766637 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5522699742766637 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5522699742766637 + + + Final RHF results + ------------------ + + Total SCF energy = -593.038418109524 + One-electron energy = -811.962769443244 + Two-electron energy = 219.476621307997 + Nuclear repulsion energy = -0.552269974277 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5522699742766637 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.50139489 0.00777029 0.16828570 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 18.0024801118 0.2789907654 6.0422634416 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.947499 0.014684 0.318014 -0.004359 -0.000462 -0.000707 + + Bq nuclear interaction energy = -0.5522699742766637 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.53087690 0.01742579 0.15640066 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 19.0610256073 0.6256695064 5.6155333309 Forming initial guess at 52.8s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5567215354890298 Starting SCF solution at 52.8s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5567215354890298 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5567215354890298 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5567215354890298 Final RHF results ------------------ - Total SCF energy = -593.039211562164 - One-electron energy = -811.948462541872 - Two-electron energy = 219.476374796533 - Nuclear repulsion energy = -0.567123816826 + Total SCF energy = -593.038652533588 + One-electron energy = -811.958548219855 + Two-electron energy = 219.476617221756 + Nuclear repulsion energy = -0.556721535489 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5567215354890298 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.02192370 0.06349540 0.21500503 - 2 Bq 0.0000 -0.25546811 -2.86952315 -0.53921701 - 3 Bq 0.0000 -0.74596659 -3.34667285 0.12980352 - 4 Bq 0.0000 -0.52002558 -3.04695501 -1.44164500 - 5 Bq 0.0000 2.87662152 0.09723818 -0.00789625 - 6 Bq 0.0000 3.40321931 -0.25469874 0.70951872 - 7 Bq 0.0000 3.10713402 -0.22717236 -0.87822423 - 8 Bq 0.0000 -0.19078177 0.59755911 -2.72441692 - 9 Bq 0.0000 0.40029872 1.20231280 -3.17246369 - 10 Bq 0.0000 -0.97674519 0.35340298 -3.21277978 - 11 Bq 0.0000 0.13506226 -0.73341465 3.00000596 - 12 Bq 0.0000 0.88323470 -1.31959366 3.11172541 - 13 Bq 0.0000 0.13924542 0.04067457 3.56269360 - 14 Bq 0.0000 -2.94902336 0.40275230 0.34296114 - 15 Bq 0.0000 -3.00276077 0.72674942 1.24184225 - 16 Bq 0.0000 -3.21059478 1.02394798 -0.33641013 - 17 Bq 0.0000 0.08774750 2.87020413 0.19667766 - 18 Bq 0.0000 0.25798222 2.98014104 1.13197610 - 19 Bq 0.0000 -0.18165183 3.64215651 -0.30067787 - 20 Bq -0.8476 -3.14356212 2.71192462 2.39903169 - 21 Bq 0.4238 -3.54736058 3.60045963 2.18119457 - 22 Bq 0.4238 -3.47673216 2.40315757 3.28990837 - 23 Bq -0.8476 1.93515814 2.06592153 2.55150060 - 24 Bq 0.4238 2.03507002 3.03613171 2.33079606 - 25 Bq 0.4238 2.61756358 1.80701641 3.23508789 + 1 K 19.0000 0.53087690 0.01742579 0.15640066 Atomic Mass ----------- @@ -29911,13 +25465,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.5671238168 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.7871660322 2.2797892088 7.7197113487 + 19.0610256073 0.6256695064 5.6155333309 @@ -29925,38 +25479,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.041430 0.119989 0.406301 -0.000755 -0.004152 -0.004870 - 2 Bq -0.482765 -5.422612 -1.018972 0.000000 0.000000 0.000000 - 3 Bq -1.409672 -6.324295 0.245293 0.000000 0.000000 0.000000 - 4 Bq -0.982706 -5.757910 -2.724314 0.000000 0.000000 0.000000 - 5 Bq 5.436026 0.183754 -0.014922 0.000000 0.000000 0.000000 - 6 Bq 6.431152 -0.481311 1.340796 0.000000 0.000000 0.000000 - 7 Bq 5.871632 -0.429294 -1.659603 0.000000 0.000000 0.000000 - 8 Bq -0.360525 1.129223 -5.148401 0.000000 0.000000 0.000000 - 9 Bq 0.756455 2.272042 -5.995087 0.000000 0.000000 0.000000 - 10 Bq -1.845781 0.667835 -6.071273 0.000000 0.000000 0.000000 - 11 Bq 0.255231 -1.385953 5.669189 0.000000 0.000000 0.000000 - 12 Bq 1.669072 -2.493670 5.880308 0.000000 0.000000 0.000000 - 13 Bq 0.263136 0.076864 6.732515 0.000000 0.000000 0.000000 - 14 Bq -5.572846 0.761091 0.648103 0.000000 0.000000 0.000000 - 15 Bq -5.674395 1.373357 2.346742 0.000000 0.000000 0.000000 - 16 Bq -6.067144 1.934981 -0.635723 0.000000 0.000000 0.000000 - 17 Bq 0.165819 5.423899 0.371667 0.000000 0.000000 0.000000 - 18 Bq 0.487516 5.631650 2.139125 0.000000 0.000000 0.000000 - 19 Bq -0.343272 6.882678 -0.568199 0.000000 0.000000 0.000000 - 20 Bq -5.940471 5.124794 4.533513 -0.007392 0.006178 0.005092 - 21 Bq -6.703539 6.803882 4.121860 0.002700 -0.002673 -0.001485 - 22 Bq -6.570071 4.541309 6.217025 0.002936 -0.001961 -0.002578 - 23 Bq 3.656919 3.904026 4.821637 0.009578 0.010014 0.011684 - 24 Bq 3.845725 5.737457 4.404566 -0.003310 -0.004884 -0.003474 - 25 Bq 4.946478 3.414766 6.113430 -0.003758 -0.002521 -0.004369 + 1 K 1.003212 0.032930 0.295554 -0.004341 -0.000440 -0.000732 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5567215354890298 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -29967,50 +25494,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 25 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.02265222 0.06442280 0.21774160 - 2 Bq 0.0000 -0.25329371 -2.87179910 -0.53945715 - 3 Bq 0.0000 -0.76351222 -3.36105620 0.10564256 - 4 Bq 0.0000 -0.54275654 -3.06820857 -1.43023411 - 5 Bq 0.0000 2.87932261 0.10375036 -0.00654108 - 6 Bq 0.0000 3.42032076 -0.27209926 0.68765424 - 7 Bq 0.0000 3.12976077 -0.24465736 -0.86196015 - 8 Bq 0.0000 -0.19133629 0.59893706 -2.72363983 - 9 Bq 0.0000 0.37911017 1.20275451 -3.19887073 - 10 Bq 0.0000 -0.96614729 0.37329884 -3.23803685 - 11 Bq 0.0000 0.13276220 -0.73562054 3.00349060 - 12 Bq 0.0000 0.89484474 -1.29924062 3.13544393 - 13 Bq 0.0000 0.16781589 0.03020395 3.57631962 - 14 Bq 0.0000 -2.95289968 0.39931831 0.34189401 - 15 Bq 0.0000 -3.01355187 0.75537047 1.22812043 - 16 Bq 0.0000 -3.21687925 1.04615944 -0.31213989 - 17 Bq 0.0000 0.08452585 2.87111208 0.19198924 - 18 Bq 0.0000 0.24792932 3.01891829 1.12327964 - 19 Bq 0.0000 -0.18070877 3.66724148 -0.26809507 - 20 Bq -0.8476 -3.14263248 2.71244829 2.39770000 - 21 Bq 0.4238 -3.54896536 3.59954382 2.17871190 - 22 Bq 0.4238 -3.46935408 2.40722735 3.29217963 - 23 Bq -0.8476 1.93338788 2.06281015 2.54971857 - 24 Bq 0.4238 2.03358961 3.03308881 2.32944696 - 25 Bq 0.4238 2.61555238 1.80345520 3.23337583 + 1 K 19.0000 0.55908770 0.02734602 0.14463912 Atomic Mass ----------- @@ -30018,71 +25521,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.5685221559 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.8133232705 2.3130872356 7.8179673565 + 20.0739286896 0.9818533426 5.1932377602 - Forming initial guess at 53.1s + Forming initial guess at 53.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5609443868403146 Starting SCF solution at 53.1s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5609443868403146 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5609443868403146 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5609443868403146 Final RHF results ------------------ - Total SCF energy = -593.039285440571 - One-electron energy = -811.947138081197 - Two-electron energy = 219.476374796532 - Nuclear repulsion energy = -0.568522155906 + Total SCF energy = -593.038874920145 + One-electron energy = -811.954543688318 + Two-electron energy = 219.476613155013 + Nuclear repulsion energy = -0.560944386840 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5609443868403146 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.02265222 0.06442280 0.21774160 - 2 Bq 0.0000 -0.25329371 -2.87179910 -0.53945715 - 3 Bq 0.0000 -0.76351222 -3.36105620 0.10564256 - 4 Bq 0.0000 -0.54275654 -3.06820857 -1.43023411 - 5 Bq 0.0000 2.87932261 0.10375036 -0.00654108 - 6 Bq 0.0000 3.42032076 -0.27209926 0.68765424 - 7 Bq 0.0000 3.12976077 -0.24465736 -0.86196015 - 8 Bq 0.0000 -0.19133629 0.59893706 -2.72363983 - 9 Bq 0.0000 0.37911017 1.20275451 -3.19887073 - 10 Bq 0.0000 -0.96614729 0.37329884 -3.23803685 - 11 Bq 0.0000 0.13276220 -0.73562054 3.00349060 - 12 Bq 0.0000 0.89484474 -1.29924062 3.13544393 - 13 Bq 0.0000 0.16781589 0.03020395 3.57631962 - 14 Bq 0.0000 -2.95289968 0.39931831 0.34189401 - 15 Bq 0.0000 -3.01355187 0.75537047 1.22812043 - 16 Bq 0.0000 -3.21687925 1.04615944 -0.31213989 - 17 Bq 0.0000 0.08452585 2.87111208 0.19198924 - 18 Bq 0.0000 0.24792932 3.01891829 1.12327964 - 19 Bq 0.0000 -0.18070877 3.66724148 -0.26809507 - 20 Bq -0.8476 -3.14263248 2.71244829 2.39770000 - 21 Bq 0.4238 -3.54896536 3.59954382 2.17871190 - 22 Bq 0.4238 -3.46935408 2.40722735 3.29217963 - 23 Bq -0.8476 1.93338788 2.06281015 2.54971857 - 24 Bq 0.4238 2.03358961 3.03308881 2.32944696 - 25 Bq 0.4238 2.61555238 1.80345520 3.23337583 + 1 K 19.0000 0.55908770 0.02734602 0.14463912 Atomic Mass ----------- @@ -30090,13 +25579,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.5685221559 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.8133232705 2.3130872356 7.8179673565 + 20.0739286896 0.9818533426 5.1932377602 @@ -30104,38 +25593,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.042806 0.121741 0.411472 -0.000764 -0.004167 -0.004885 - 2 Bq -0.478656 -5.426913 -1.019426 0.000000 0.000000 0.000000 - 3 Bq -1.442829 -6.351475 0.199635 0.000000 0.000000 0.000000 - 4 Bq -1.025661 -5.798073 -2.702751 0.000000 0.000000 0.000000 - 5 Bq 5.441131 0.196060 -0.012361 0.000000 0.000000 0.000000 - 6 Bq 6.463469 -0.514193 1.299478 0.000000 0.000000 0.000000 - 7 Bq 5.914390 -0.462335 -1.628868 0.000000 0.000000 0.000000 - 8 Bq -0.361573 1.131827 -5.146933 0.000000 0.000000 0.000000 - 9 Bq 0.716414 2.272876 -6.044989 0.000000 0.000000 0.000000 - 10 Bq -1.825754 0.705433 -6.119002 0.000000 0.000000 0.000000 - 11 Bq 0.250884 -1.390121 5.675774 0.000000 0.000000 0.000000 - 12 Bq 1.691011 -2.455209 5.925130 0.000000 0.000000 0.000000 - 13 Bq 0.317126 0.057077 6.758264 0.000000 0.000000 0.000000 - 14 Bq -5.580171 0.754602 0.646086 0.000000 0.000000 0.000000 - 15 Bq -5.694787 1.427443 2.320811 0.000000 0.000000 0.000000 - 16 Bq -6.079020 1.976955 -0.589859 0.000000 0.000000 0.000000 - 17 Bq 0.159731 5.425615 0.362807 0.000000 0.000000 0.000000 - 18 Bq 0.468518 5.704928 2.122691 0.000000 0.000000 0.000000 - 19 Bq -0.341490 6.930082 -0.506626 0.000000 0.000000 0.000000 - 20 Bq -5.938714 5.125784 4.530996 -0.007402 0.006186 0.005090 - 21 Bq -6.706572 6.802151 4.117169 0.002704 -0.002674 -0.001482 - 22 Bq -6.556129 4.549000 6.221317 0.002936 -0.001968 -0.002582 - 23 Bq 3.653573 3.898146 4.818269 0.009617 0.010048 0.011724 - 24 Bq 3.842927 5.731707 4.402016 -0.003320 -0.004899 -0.003482 - 25 Bq 4.942677 3.408036 6.110194 -0.003771 -0.002526 -0.004382 + 1 K 1.056523 0.051676 0.273328 -0.004322 -0.000415 -0.000758 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5609443868403146 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -30146,50 +25608,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 25 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.02339105 0.06537066 0.22051334 - 2 Bq 0.0000 -0.25099269 -2.87398960 -0.53966430 - 3 Bq 0.0000 -0.78171906 -3.37583864 0.07866096 - 4 Bq 0.0000 -0.56686716 -3.09081571 -1.41662425 - 5 Bq 0.0000 2.88194579 0.11039492 -0.00515266 - 6 Bq 0.0000 3.43779110 -0.29024362 0.66295946 - 7 Bq 0.0000 3.15377914 -0.26302067 -0.84331519 - 8 Bq 0.0000 -0.19186443 0.60026966 -2.72271081 - 9 Bq 0.0000 0.35538031 1.20228986 -3.22663931 - 10 Bq 0.0000 -0.95355858 0.39508757 -3.26453304 - 11 Bq 0.0000 0.13033853 -0.73786798 3.00690444 - 12 Bq 0.0000 0.90627098 -1.27648444 3.16075572 - 13 Bq 0.0000 0.19855569 0.01782480 3.59010581 - 14 Bq 0.0000 -2.95675341 0.39572176 0.34078042 - 15 Bq 0.0000 -3.02510168 0.78574958 1.21201855 - 16 Bq 0.0000 -3.22320242 1.06908258 -0.28487055 - 17 Bq 0.0000 0.08128237 2.87188865 0.18717213 - 18 Bq 0.0000 0.23682529 3.06051209 1.11241629 - 19 Bq 0.0000 -0.17891199 3.69208148 -0.23167345 - 20 Bq -0.8476 -3.14168566 2.71296743 2.39636671 - 21 Bq 0.4238 -3.55025294 3.59878487 2.17636465 - 22 Bq 0.4238 -3.46211514 2.41126837 3.29431062 - 23 Bq -0.8476 1.93159046 2.05966787 2.54791247 - 24 Bq 0.4238 2.03204445 3.03001885 2.32807471 - 25 Bq 0.4238 2.61352192 1.79988964 3.23164151 + 1 K 19.0000 0.58580644 0.03758103 0.13303472 Atomic Mass ----------- @@ -30197,71 +25635,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.5699435357 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.8398508305 2.3471201931 7.9174860009 + 21.0332592650 1.3493390634 4.7765842666 - Forming initial guess at 53.4s + Forming initial guess at 53.3s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5649061560555175 - Starting SCF solution at 53.4s + Starting SCF solution at 53.3s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5649061560555175 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5649061560555175 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5649061560555175 Final RHF results ------------------ - Total SCF energy = -593.039360540481 - One-electron energy = -811.945779954886 - Two-electron energy = 219.476362950071 - Nuclear repulsion energy = -0.569943535666 + Total SCF energy = -593.039083565572 + One-electron energy = -811.950786525005 + Two-electron energy = 219.476609115488 + Nuclear repulsion energy = -0.564906156056 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5649061560555175 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.02339105 0.06537066 0.22051334 - 2 Bq 0.0000 -0.25099269 -2.87398960 -0.53966430 - 3 Bq 0.0000 -0.78171906 -3.37583864 0.07866096 - 4 Bq 0.0000 -0.56686716 -3.09081571 -1.41662425 - 5 Bq 0.0000 2.88194579 0.11039492 -0.00515266 - 6 Bq 0.0000 3.43779110 -0.29024362 0.66295946 - 7 Bq 0.0000 3.15377914 -0.26302067 -0.84331519 - 8 Bq 0.0000 -0.19186443 0.60026966 -2.72271081 - 9 Bq 0.0000 0.35538031 1.20228986 -3.22663931 - 10 Bq 0.0000 -0.95355858 0.39508757 -3.26453304 - 11 Bq 0.0000 0.13033853 -0.73786798 3.00690444 - 12 Bq 0.0000 0.90627098 -1.27648444 3.16075572 - 13 Bq 0.0000 0.19855569 0.01782480 3.59010581 - 14 Bq 0.0000 -2.95675341 0.39572176 0.34078042 - 15 Bq 0.0000 -3.02510168 0.78574958 1.21201855 - 16 Bq 0.0000 -3.22320242 1.06908258 -0.28487055 - 17 Bq 0.0000 0.08128237 2.87188865 0.18717213 - 18 Bq 0.0000 0.23682529 3.06051209 1.11241629 - 19 Bq 0.0000 -0.17891199 3.69208148 -0.23167345 - 20 Bq -0.8476 -3.14168566 2.71296743 2.39636671 - 21 Bq 0.4238 -3.55025294 3.59878487 2.17636465 - 22 Bq 0.4238 -3.46211514 2.41126837 3.29431062 - 23 Bq -0.8476 1.93159046 2.05966787 2.54791247 - 24 Bq 0.4238 2.03204445 3.03001885 2.32807471 - 25 Bq 0.4238 2.61352192 1.79988964 3.23164151 + 1 K 19.0000 0.58580644 0.03758103 0.13303472 Atomic Mass ----------- @@ -30269,13 +25693,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.5699435357 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.8398508305 2.3471201931 7.9174860009 + 21.0332592650 1.3493390634 4.7765842666 @@ -30283,38 +25707,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.044203 0.123533 0.416710 -0.000773 -0.004182 -0.004900 - 2 Bq -0.474307 -5.431053 -1.019818 0.000000 0.000000 0.000000 - 3 Bq -1.477235 -6.379410 0.148648 0.000000 0.000000 0.000000 - 4 Bq -1.071224 -5.840795 -2.677032 0.000000 0.000000 0.000000 - 5 Bq 5.446088 0.208616 -0.009737 0.000000 0.000000 0.000000 - 6 Bq 6.496483 -0.548481 1.252812 0.000000 0.000000 0.000000 - 7 Bq 5.959778 -0.497037 -1.593635 0.000000 0.000000 0.000000 - 8 Bq -0.362571 1.134345 -5.145177 0.000000 0.000000 0.000000 - 9 Bq 0.671571 2.271998 -6.097464 0.000000 0.000000 0.000000 - 10 Bq -1.801964 0.746607 -6.169073 0.000000 0.000000 0.000000 - 11 Bq 0.246304 -1.394368 5.682225 0.000000 0.000000 0.000000 - 12 Bq 1.712604 -2.412206 5.972962 0.000000 0.000000 0.000000 - 13 Bq 0.375216 0.033684 6.784316 0.000000 0.000000 0.000000 - 14 Bq -5.587454 0.747806 0.643982 0.000000 0.000000 0.000000 - 15 Bq -5.716613 1.484851 2.290383 0.000000 0.000000 0.000000 - 16 Bq -6.090969 2.020273 -0.538327 0.000000 0.000000 0.000000 - 17 Bq 0.153601 5.427083 0.353704 0.000000 0.000000 0.000000 - 18 Bq 0.447535 5.783529 2.102162 0.000000 0.000000 0.000000 - 19 Bq -0.338095 6.977022 -0.437799 0.000000 0.000000 0.000000 - 20 Bq -5.936925 5.126765 4.528476 -0.007413 0.006194 0.005088 - 21 Bq -6.709005 6.800717 4.112733 0.002708 -0.002675 -0.001480 - 22 Bq -6.542449 4.556637 6.225344 0.002937 -0.001974 -0.002587 - 23 Bq 3.650177 3.892208 4.814856 0.009657 0.010082 0.011765 - 24 Bq 3.840007 5.725905 4.399423 -0.003331 -0.004914 -0.003491 - 25 Bq 4.938840 3.401298 6.106917 -0.003785 -0.002531 -0.004396 + 1 K 1.107014 0.071018 0.251399 -0.004304 -0.000387 -0.000784 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5649061560555175 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -30325,50 +25722,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 25 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.02414003 0.06633873 0.22331960 - 2 Bq 0.0000 -0.24869848 -2.87620756 -0.53987915 - 3 Bq 0.0000 -0.79965322 -3.39027902 0.05006021 - 4 Bq 0.0000 -0.59117114 -3.11370072 -1.40136536 - 5 Bq 0.0000 2.88462653 0.11704419 -0.00375919 - 6 Bq 0.0000 3.45471714 -0.30814721 0.63659853 - 7 Bq 0.0000 3.17793154 -0.28125209 -0.82301570 - 8 Bq 0.0000 -0.19240076 0.60162085 -2.72179944 - 9 Bq 0.0000 0.33016608 1.20088237 -3.25439551 - 10 Bq 0.0000 -0.93947927 0.41777359 -3.29094168 - 11 Bq 0.0000 0.12792357 -0.74012278 3.01036252 - 12 Bq 0.0000 0.91687954 -1.25235313 3.18648061 - 13 Bq 0.0000 0.22999759 0.00403109 3.60337595 - 14 Bq 0.0000 -2.96064053 0.39214182 0.33966178 - 15 Bq 0.0000 -3.03683009 0.81629294 1.19414410 - 16 Bq 0.0000 -3.22922816 1.09146937 -0.25586374 - 17 Bq 0.0000 0.07799591 2.87274245 0.18233095 - 18 Bq 0.0000 0.22513973 3.10284328 1.09952854 - 19 Bq 0.0000 -0.17637079 3.71543278 -0.19319480 - 20 Bq -0.8476 -3.14072158 2.71348176 2.39503238 - 21 Bq 0.4238 -3.55121977 3.59818660 2.17414951 - 22 Bq 0.4238 -3.45502061 2.41527293 3.29630273 - 23 Bq -0.8476 1.92976609 2.05649568 2.54608258 - 24 Bq 0.4238 2.03043424 3.02692281 2.32667937 - 25 Bq 0.4238 2.61147207 1.79632136 3.22988587 + 1 K 19.0000 0.61079420 0.04818903 0.12162012 Atomic Mass ----------- @@ -30376,71 +25749,171 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.5713877112 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.8667428606 2.3818783412 8.0182440346 + 21.9304396974 1.7302171409 4.3667452127 + + + + Forming initial guess at 53.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5685722433406379 + + Starting SCF solution at 53.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5685722433406379 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5685722433406379 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5685722433406379 + + + Final RHF results + ------------------ + + Total SCF energy = -593.039276648932 + One-electron energy = -811.947309521520 + Two-electron energy = 219.476605115928 + Nuclear repulsion energy = -0.568572243341 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5685722433406379 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.61079420 0.04818903 0.12162012 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 21.9304396974 1.7302171409 4.3667452127 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.154234 0.091064 0.229829 -0.004286 -0.000356 -0.000811 + + Bq nuclear interaction energy = -0.5685722433406379 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.63380038 0.05923554 0.11042591 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 22.7564720814 2.1268398209 3.9648195092 Forming initial guess at 53.7s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5719068054023928 Starting SCF solution at 53.7s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5719068054023928 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5719068054023928 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5719068054023928 Final RHF results ------------------ - Total SCF energy = -593.039436847507 - One-electron energy = -811.944412086338 - Two-electron energy = 219.476362950072 - Nuclear repulsion energy = -0.571387711240 + Total SCF energy = -593.039452283594 + One-electron energy = -811.944146652353 + Two-electron energy = 219.476601174161 + Nuclear repulsion energy = -0.571906805402 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5719068054023928 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.02414003 0.06633873 0.22331960 - 2 Bq 0.0000 -0.24869848 -2.87620756 -0.53987915 - 3 Bq 0.0000 -0.79965322 -3.39027902 0.05006021 - 4 Bq 0.0000 -0.59117114 -3.11370072 -1.40136536 - 5 Bq 0.0000 2.88462653 0.11704419 -0.00375919 - 6 Bq 0.0000 3.45471714 -0.30814721 0.63659853 - 7 Bq 0.0000 3.17793154 -0.28125209 -0.82301570 - 8 Bq 0.0000 -0.19240076 0.60162085 -2.72179944 - 9 Bq 0.0000 0.33016608 1.20088237 -3.25439551 - 10 Bq 0.0000 -0.93947927 0.41777359 -3.29094168 - 11 Bq 0.0000 0.12792357 -0.74012278 3.01036252 - 12 Bq 0.0000 0.91687954 -1.25235313 3.18648061 - 13 Bq 0.0000 0.22999759 0.00403109 3.60337595 - 14 Bq 0.0000 -2.96064053 0.39214182 0.33966178 - 15 Bq 0.0000 -3.03683009 0.81629294 1.19414410 - 16 Bq 0.0000 -3.22922816 1.09146937 -0.25586374 - 17 Bq 0.0000 0.07799591 2.87274245 0.18233095 - 18 Bq 0.0000 0.22513973 3.10284328 1.09952854 - 19 Bq 0.0000 -0.17637079 3.71543278 -0.19319480 - 20 Bq -0.8476 -3.14072158 2.71348176 2.39503238 - 21 Bq 0.4238 -3.55121977 3.59818660 2.17414951 - 22 Bq 0.4238 -3.45502061 2.41527293 3.29630273 - 23 Bq -0.8476 1.92976609 2.05649568 2.54608258 - 24 Bq 0.4238 2.03043424 3.02692281 2.32667937 - 25 Bq 0.4238 2.61147207 1.79632136 3.22988587 + 1 K 19.0000 0.63380038 0.05923554 0.11042591 Atomic Mass ----------- @@ -30448,13 +25921,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.5713877112 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.8667428606 2.3818783412 8.0182440346 + 22.7564720814 2.1268398209 3.9648195092 @@ -30462,38 +25935,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.045618 0.125362 0.422013 -0.000783 -0.004197 -0.004916 - 2 Bq -0.469972 -5.435244 -1.020224 0.000000 0.000000 0.000000 - 3 Bq -1.511125 -6.406698 0.094600 0.000000 0.000000 0.000000 - 4 Bq -1.117151 -5.884041 -2.648197 0.000000 0.000000 0.000000 - 5 Bq 5.451154 0.221181 -0.007104 0.000000 0.000000 0.000000 - 6 Bq 6.528469 -0.582314 1.202997 0.000000 0.000000 0.000000 - 7 Bq 6.005420 -0.531489 -1.555274 0.000000 0.000000 0.000000 - 8 Bq -0.363585 1.136899 -5.143455 0.000000 0.000000 0.000000 - 9 Bq 0.623923 2.269339 -6.149916 0.000000 0.000000 0.000000 - 10 Bq -1.775358 0.789478 -6.218978 0.000000 0.000000 0.000000 - 11 Bq 0.241740 -1.398629 5.688760 0.000000 0.000000 0.000000 - 12 Bq 1.732651 -2.366604 6.021575 0.000000 0.000000 0.000000 - 13 Bq 0.434632 0.007618 6.809393 0.000000 0.000000 0.000000 - 14 Bq -5.594799 0.741041 0.641868 0.000000 0.000000 0.000000 - 15 Bq -5.738777 1.542570 2.256605 0.000000 0.000000 0.000000 - 16 Bq -6.102356 2.062578 -0.483512 0.000000 0.000000 0.000000 - 17 Bq 0.147391 5.428696 0.344556 0.000000 0.000000 0.000000 - 18 Bq 0.425452 5.863524 2.077808 0.000000 0.000000 0.000000 - 19 Bq -0.333292 7.021150 -0.365085 0.000000 0.000000 0.000000 - 20 Bq -5.935103 5.127737 4.525955 -0.007423 0.006202 0.005086 - 21 Bq -6.710832 6.799587 4.108547 0.002712 -0.002677 -0.001477 - 22 Bq -6.529042 4.564204 6.229109 0.002937 -0.001980 -0.002591 - 23 Bq 3.646729 3.886213 4.811398 0.009697 0.010117 0.011807 - 24 Bq 3.836964 5.720055 4.396786 -0.003342 -0.004929 -0.003499 - 25 Bq 4.934967 3.394555 6.103599 -0.003798 -0.002536 -0.004410 + 1 K 1.197709 0.111939 0.208675 -0.004270 -0.000323 -0.000839 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5719068054023928 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -30504,50 +25950,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 25 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.02489911 0.06732685 0.22616010 - 2 Bq 0.0000 -0.24653418 -2.87855565 -0.54013894 - 3 Bq 0.0000 -0.81649574 -3.40376586 0.02124068 - 4 Bq 0.0000 -0.61453212 -3.13583120 -1.38526367 - 5 Bq 0.0000 2.88748545 0.12358066 -0.00238638 - 6 Bq 0.0000 3.47035819 -0.32490726 0.60995908 - 7 Bq 0.0000 3.20103411 -0.29841043 -0.80204866 - 8 Bq 0.0000 -0.19297668 0.60304859 -2.72106118 - 9 Bq 0.0000 0.30470583 1.19867447 -3.28087450 - 10 Bq 0.0000 -0.92464421 0.44028304 -3.31605614 - 11 Bq 0.0000 0.12563934 -0.74235276 3.01396905 - 12 Bq 0.0000 0.92622471 -1.22805535 3.21146607 - 13 Bq 0.0000 0.26064962 -0.01047334 3.61561158 - 14 Bq 0.0000 -2.96460981 0.38874161 0.33857584 - 15 Bq 0.0000 -3.04818528 0.84548391 1.17538564 - 16 Bq 0.0000 -3.23471755 1.11224848 -0.22660432 - 17 Bq 0.0000 0.07464915 2.87385913 0.17756080 - 18 Bq 0.0000 0.21340700 3.14385941 1.08513733 - 19 Bq 0.0000 -0.17332815 3.73639921 -0.15467537 - 20 Bq -0.8476 -3.13973998 2.71399113 2.39369739 - 21 Bq 0.4238 -3.55186331 3.59775188 2.17206260 - 22 Bq 0.4238 -3.44807478 2.41923389 3.29815770 - 23 Bq -0.8476 1.92791475 2.05329413 2.54422895 - 24 Bq 0.4238 2.02875857 3.02380130 2.32526085 - 25 Bq 0.4238 2.60940237 1.79275144 3.22810963 + 1 K 19.0000 0.65457215 0.07079157 0.09947930 Atomic Mass ----------- @@ -30555,71 +25977,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.5728546334 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.8939972921 2.4173566892 8.1202317268 + 23.5022778910 2.5417566025 3.5717838310 - Forming initial guess at 54.0s + Forming initial guess at 54.1s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5748738795255250 - Starting SCF solution at 54.0s + Starting SCF solution at 54.1s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5748738795255250 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5748738795255250 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5748738795255250 Final RHF results ------------------ - Total SCF energy = -593.039514361112 - One-electron energy = -811.943007180404 - Two-electron energy = 219.476347452650 - Nuclear repulsion energy = -0.572854633357 + Total SCF energy = -593.039608576554 + One-electron energy = -811.941332008823 + Two-electron energy = 219.476597311794 + Nuclear repulsion energy = -0.574873879526 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5748738795255250 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.02489911 0.06732685 0.22616010 - 2 Bq 0.0000 -0.24653418 -2.87855565 -0.54013894 - 3 Bq 0.0000 -0.81649574 -3.40376586 0.02124068 - 4 Bq 0.0000 -0.61453212 -3.13583120 -1.38526367 - 5 Bq 0.0000 2.88748545 0.12358066 -0.00238638 - 6 Bq 0.0000 3.47035819 -0.32490726 0.60995908 - 7 Bq 0.0000 3.20103411 -0.29841043 -0.80204866 - 8 Bq 0.0000 -0.19297668 0.60304859 -2.72106118 - 9 Bq 0.0000 0.30470583 1.19867447 -3.28087450 - 10 Bq 0.0000 -0.92464421 0.44028304 -3.31605614 - 11 Bq 0.0000 0.12563934 -0.74235276 3.01396905 - 12 Bq 0.0000 0.92622471 -1.22805535 3.21146607 - 13 Bq 0.0000 0.26064962 -0.01047334 3.61561158 - 14 Bq 0.0000 -2.96460981 0.38874161 0.33857584 - 15 Bq 0.0000 -3.04818528 0.84548391 1.17538564 - 16 Bq 0.0000 -3.23471755 1.11224848 -0.22660432 - 17 Bq 0.0000 0.07464915 2.87385913 0.17756080 - 18 Bq 0.0000 0.21340700 3.14385941 1.08513733 - 19 Bq 0.0000 -0.17332815 3.73639921 -0.15467537 - 20 Bq -0.8476 -3.13973998 2.71399113 2.39369739 - 21 Bq 0.4238 -3.55186331 3.59775188 2.17206260 - 22 Bq 0.4238 -3.44807478 2.41923389 3.29815770 - 23 Bq -0.8476 1.92791475 2.05329413 2.54422895 - 24 Bq 0.4238 2.02875857 3.02380130 2.32526085 - 25 Bq 0.4238 2.60940237 1.79275144 3.22810963 + 1 K 19.0000 0.65457215 0.07079157 0.09947930 Atomic Mass ----------- @@ -30627,13 +26035,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.5728546334 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.8939972921 2.4173566892 8.1202317268 + 23.5022778910 2.5417566025 3.5717838310 @@ -30641,38 +26049,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.047052 0.127229 0.427381 -0.000793 -0.004212 -0.004932 - 2 Bq -0.465882 -5.439681 -1.020715 0.000000 0.000000 0.000000 - 3 Bq -1.542953 -6.432185 0.040139 0.000000 0.000000 0.000000 - 4 Bq -1.161297 -5.925862 -2.617769 0.000000 0.000000 0.000000 - 5 Bq 5.456556 0.233534 -0.004510 0.000000 0.000000 0.000000 - 6 Bq 6.558026 -0.613986 1.152656 0.000000 0.000000 0.000000 - 7 Bq 6.049077 -0.563914 -1.515652 0.000000 0.000000 0.000000 - 8 Bq -0.364673 1.139597 -5.142060 0.000000 0.000000 0.000000 - 9 Bq 0.575811 2.265166 -6.199954 0.000000 0.000000 0.000000 - 10 Bq -1.747324 0.832014 -6.266437 0.000000 0.000000 0.000000 - 11 Bq 0.237424 -1.402843 5.695576 0.000000 0.000000 0.000000 - 12 Bq 1.750311 -2.320688 6.068791 0.000000 0.000000 0.000000 - 13 Bq 0.492556 -0.019792 6.832515 0.000000 0.000000 0.000000 - 14 Bq -5.602300 0.734615 0.639816 0.000000 0.000000 0.000000 - 15 Bq -5.760235 1.597733 2.221157 0.000000 0.000000 0.000000 - 16 Bq -6.112730 2.101845 -0.428220 0.000000 0.000000 0.000000 - 17 Bq 0.141066 5.430806 0.335541 0.000000 0.000000 0.000000 - 18 Bq 0.403281 5.941033 2.050612 0.000000 0.000000 0.000000 - 19 Bq -0.327543 7.060771 -0.292294 0.000000 0.000000 0.000000 - 20 Bq -5.933248 5.128700 4.523432 -0.007434 0.006210 0.005084 - 21 Bq -6.712048 6.798765 4.104603 0.002716 -0.002678 -0.001475 - 22 Bq -6.515917 4.571689 6.232614 0.002938 -0.001987 -0.002595 - 23 Bq 3.643231 3.880163 4.807896 0.009739 0.010153 0.011850 - 24 Bq 3.833798 5.714156 4.394106 -0.003353 -0.004945 -0.003508 - 25 Bq 4.931055 3.387809 6.100243 -0.003812 -0.002541 -0.004424 + 1 K 1.236962 0.133777 0.187989 -0.004254 -0.000287 -0.000868 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5748738795255250 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -30683,50 +26064,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 25 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.02566833 0.06833504 0.22903496 - 2 Bq 0.0000 -0.24460489 -2.88112032 -0.54047519 - 3 Bq 0.0000 -0.83159338 -3.41585056 -0.00628694 - 4 Bq 0.0000 -0.63593487 -3.15627841 -1.36932854 - 5 Bq 0.0000 2.89062184 0.12990458 -0.00105599 - 6 Bq 0.0000 3.48418355 -0.33976271 0.58456003 - 7 Bq 0.0000 3.22204246 -0.31368509 -0.78159272 - 8 Bq 0.0000 -0.19361858 0.60460151 -2.72062784 - 9 Bq 0.0000 0.28034101 1.19597495 -3.30499825 - 10 Bq 0.0000 -0.90997337 0.46152977 -3.33886346 - 11 Bq 0.0000 0.12359001 -0.74453006 3.01781146 - 12 Bq 0.0000 0.93407555 -1.20490111 3.23465405 - 13 Bq 0.0000 0.28908927 -0.02481898 3.62647800 - 14 Bq 0.0000 -2.96870051 0.38565810 0.33755433 - 15 Bq 0.0000 -3.05867202 0.87197792 1.15685109 - 16 Bq 0.0000 -3.23953663 1.13059123 -0.19870253 - 17 Bq 0.0000 0.07122926 2.87538931 0.17294085 - 18 Bq 0.0000 0.20219273 3.18166934 1.07009754 - 19 Bq 0.0000 -0.17013850 3.75448876 -0.11822021 - 20 Bq -0.8476 -3.13874047 2.71449556 2.39236196 - 21 Bq 0.4238 -3.55218199 3.59748268 2.17009964 - 22 Bq 0.4238 -3.44128100 2.42314468 3.29987755 - 23 Bq -0.8476 1.92603615 2.05006333 2.54235136 - 24 Bq 0.4238 2.02701688 3.02065446 2.32381893 - 25 Bq 0.4238 2.60731207 1.78918039 3.22631325 + 1 K 19.0000 0.67286687 0.08293077 0.08880255 Atomic Mass ----------- @@ -30734,71 +26091,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.5743444613 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.9216160997 2.4535556635 8.2234530043 + 24.1591462418 2.9776122978 3.1884372486 Forming initial guess at 54.3s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5774390492140433 Starting SCF solution at 54.3s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5774390492140433 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5774390492140433 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5774390492140433 Final RHF results ------------------ - Total SCF energy = -593.039593088181 - One-electron energy = -811.941596079509 - Two-electron energy = 219.476347452650 - Nuclear repulsion energy = -0.574344461322 + Total SCF energy = -593.039743716038 + One-electron energy = -811.938898218560 + Two-electron energy = 219.476593551736 + Nuclear repulsion energy = -0.577439049214 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5774390492140433 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.02566833 0.06833504 0.22903496 - 2 Bq 0.0000 -0.24460489 -2.88112032 -0.54047519 - 3 Bq 0.0000 -0.83159338 -3.41585056 -0.00628694 - 4 Bq 0.0000 -0.63593487 -3.15627841 -1.36932854 - 5 Bq 0.0000 2.89062184 0.12990458 -0.00105599 - 6 Bq 0.0000 3.48418355 -0.33976271 0.58456003 - 7 Bq 0.0000 3.22204246 -0.31368509 -0.78159272 - 8 Bq 0.0000 -0.19361858 0.60460151 -2.72062784 - 9 Bq 0.0000 0.28034101 1.19597495 -3.30499825 - 10 Bq 0.0000 -0.90997337 0.46152977 -3.33886346 - 11 Bq 0.0000 0.12359001 -0.74453006 3.01781146 - 12 Bq 0.0000 0.93407555 -1.20490111 3.23465405 - 13 Bq 0.0000 0.28908927 -0.02481898 3.62647800 - 14 Bq 0.0000 -2.96870051 0.38565810 0.33755433 - 15 Bq 0.0000 -3.05867202 0.87197792 1.15685109 - 16 Bq 0.0000 -3.23953663 1.13059123 -0.19870253 - 17 Bq 0.0000 0.07122926 2.87538931 0.17294085 - 18 Bq 0.0000 0.20219273 3.18166934 1.07009754 - 19 Bq 0.0000 -0.17013850 3.75448876 -0.11822021 - 20 Bq -0.8476 -3.13874047 2.71449556 2.39236196 - 21 Bq 0.4238 -3.55218199 3.59748268 2.17009964 - 22 Bq 0.4238 -3.44128100 2.42314468 3.29987755 - 23 Bq -0.8476 1.92603615 2.05006333 2.54235136 - 24 Bq 0.4238 2.02701688 3.02065446 2.32381893 - 25 Bq 0.4238 2.60731207 1.78918039 3.22631325 + 1 K 19.0000 0.67286687 0.08293077 0.08880255 Atomic Mass ----------- @@ -30806,13 +26149,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.5743444613 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.9216160997 2.4535556635 8.2234530043 + 24.1591462418 2.9776122978 3.1884372486 @@ -30820,38 +26163,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.048506 0.129135 0.432813 -0.000803 -0.004228 -0.004948 - 2 Bq -0.462236 -5.444528 -1.021350 0.000000 0.000000 0.000000 - 3 Bq -1.571484 -6.455022 -0.011881 0.000000 0.000000 0.000000 - 4 Bq -1.201743 -5.964501 -2.587656 0.000000 0.000000 0.000000 - 5 Bq 5.462483 0.245484 -0.001996 0.000000 0.000000 0.000000 - 6 Bq 6.584152 -0.642058 1.104658 0.000000 0.000000 0.000000 - 7 Bq 6.088777 -0.592779 -1.476996 0.000000 0.000000 0.000000 - 8 Bq -0.365886 1.142531 -5.141241 0.000000 0.000000 0.000000 - 9 Bq 0.529768 2.260065 -6.245541 0.000000 0.000000 0.000000 - 10 Bq -1.719600 0.872165 -6.309537 0.000000 0.000000 0.000000 - 11 Bq 0.233551 -1.406958 5.702837 0.000000 0.000000 0.000000 - 12 Bq 1.765147 -2.276933 6.112610 0.000000 0.000000 0.000000 - 13 Bq 0.546300 -0.046901 6.853050 0.000000 0.000000 0.000000 - 14 Bq -5.610031 0.728788 0.637885 0.000000 0.000000 0.000000 - 15 Bq -5.780052 1.647799 2.186132 0.000000 0.000000 0.000000 - 16 Bq -6.121837 2.136508 -0.375493 0.000000 0.000000 0.000000 - 17 Bq 0.134604 5.433698 0.326811 0.000000 0.000000 0.000000 - 18 Bq 0.382089 6.012483 2.022191 0.000000 0.000000 0.000000 - 19 Bq -0.321515 7.094955 -0.223404 0.000000 0.000000 0.000000 - 20 Bq -5.931359 5.129653 4.520909 -0.007445 0.006219 0.005082 - 21 Bq -6.712651 6.798257 4.100894 0.002719 -0.002680 -0.001473 - 22 Bq -6.503078 4.579079 6.235864 0.002938 -0.001993 -0.002600 - 23 Bq 3.639681 3.874058 4.804347 0.009781 0.010189 0.011893 - 24 Bq 3.830506 5.708209 4.391381 -0.003365 -0.004961 -0.003517 - 25 Bq 4.927105 3.381061 6.096848 -0.003825 -0.002546 -0.004438 + 1 K 1.271534 0.156716 0.167812 -0.004240 -0.000249 -0.000900 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5774390492140433 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -30862,50 +26178,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 25 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.02644787 0.06936348 0.23194466 - 2 Bq 0.0000 -0.24299361 -2.88396903 -0.54091259 - 3 Bq 0.0000 -0.84447610 -3.42625033 -0.03101182 - 4 Bq 0.0000 -0.65453215 -3.17425898 -1.35468001 - 5 Bq 0.0000 2.89411100 0.13593795 0.00021489 - 6 Bq 0.0000 3.49587227 -0.35212391 0.56193368 - 7 Bq 0.0000 3.24009294 -0.32642961 -0.76291181 - 8 Bq 0.0000 -0.19434696 0.60631733 -2.72060270 - 9 Bq 0.0000 0.25841736 1.19321476 -3.32591657 - 10 Bq 0.0000 -0.89648697 0.48048452 -3.35858012 - 11 Bq 0.0000 0.12185789 -0.74663234 3.02195775 - 12 Bq 0.0000 0.94039947 -1.18420378 3.25513130 - 13 Bq 0.0000 0.31404333 -0.03804807 3.63581662 - 14 Bq 0.0000 -2.97294173 0.38299715 0.33662194 - 15 Bq 0.0000 -3.06787161 0.89466262 1.13976312 - 16 Bq 0.0000 -3.24364691 1.14592982 -0.17377233 - 17 Bq 0.0000 0.06772786 2.87744358 0.16853141 - 18 Bq 0.0000 0.19205310 3.21464288 1.05548599 - 19 Bq 0.0000 -0.16722631 3.76959202 -0.08586336 - 20 Bq -0.8476 -3.13772249 2.71499518 2.39102616 - 21 Bq 0.4238 -3.55217505 3.59738013 2.16825598 - 22 Bq 0.4238 -3.43464183 2.42699928 3.30146447 - 23 Bq -0.8476 1.92412976 2.04680300 2.54044935 - 24 Bq 0.4238 2.02520846 3.01748206 2.32235319 - 25 Bq 0.4238 2.60520010 1.78560819 3.22449695 + 1 K 19.0000 0.68846694 0.09572560 0.07841143 Atomic Mass ----------- @@ -30913,71 +26205,57 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.5758575682 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.9496054203 2.4904815540 8.3279252822 + 24.7192635172 3.4370079885 2.8153462335 Forming initial guess at 54.6s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5795713582252824 Starting SCF solution at 54.6s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5795713582252824 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5795713582252824 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5795713582252824 Final RHF results ------------------ - Total SCF energy = -593.039673050665 - One-electron energy = -811.940147778564 - Two-electron energy = 219.476332296052 - Nuclear repulsion energy = -0.575857568153 + Total SCF energy = -593.039856072472 + One-electron energy = -811.936874629042 + Two-electron energy = 219.476589914796 + Nuclear repulsion energy = -0.579571358225 - Time for solution = 0.1s + Time for solution = 0.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5795713582252824 NWChem Gradients Module ----------------------- - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.02644787 0.06936348 0.23194466 - 2 Bq 0.0000 -0.24299361 -2.88396903 -0.54091259 - 3 Bq 0.0000 -0.84447610 -3.42625033 -0.03101182 - 4 Bq 0.0000 -0.65453215 -3.17425898 -1.35468001 - 5 Bq 0.0000 2.89411100 0.13593795 0.00021489 - 6 Bq 0.0000 3.49587227 -0.35212391 0.56193368 - 7 Bq 0.0000 3.24009294 -0.32642961 -0.76291181 - 8 Bq 0.0000 -0.19434696 0.60631733 -2.72060270 - 9 Bq 0.0000 0.25841736 1.19321476 -3.32591657 - 10 Bq 0.0000 -0.89648697 0.48048452 -3.35858012 - 11 Bq 0.0000 0.12185789 -0.74663234 3.02195775 - 12 Bq 0.0000 0.94039947 -1.18420378 3.25513130 - 13 Bq 0.0000 0.31404333 -0.03804807 3.63581662 - 14 Bq 0.0000 -2.97294173 0.38299715 0.33662194 - 15 Bq 0.0000 -3.06787161 0.89466262 1.13976312 - 16 Bq 0.0000 -3.24364691 1.14592982 -0.17377233 - 17 Bq 0.0000 0.06772786 2.87744358 0.16853141 - 18 Bq 0.0000 0.19205310 3.21464288 1.05548599 - 19 Bq 0.0000 -0.16722631 3.76959202 -0.08586336 - 20 Bq -0.8476 -3.13772249 2.71499518 2.39102616 - 21 Bq 0.4238 -3.55217505 3.59738013 2.16825598 - 22 Bq 0.4238 -3.43464183 2.42699928 3.30146447 - 23 Bq -0.8476 1.92412976 2.04680300 2.54044935 - 24 Bq 0.4238 2.02520846 3.01748206 2.32235319 - 25 Bq 0.4238 2.60520010 1.78560819 3.22449695 + 1 K 19.0000 0.68846694 0.09572560 0.07841143 Atomic Mass ----------- @@ -30985,13 +26263,13 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.5758575682 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.9496054203 2.4904815540 8.3279252822 + 24.7192635172 3.4370079885 2.8153462335 @@ -30999,38 +26277,11 @@ task qmmm scf dynamics atom coordinates gradient x y z x y z - 1 K 0.049979 0.131078 0.438312 -0.000814 -0.004243 -0.004965 - 2 Bq -0.459191 -5.449911 -1.022177 0.000000 0.000000 0.000000 - 3 Bq -1.595828 -6.474674 -0.058604 0.000000 0.000000 0.000000 - 4 Bq -1.236886 -5.998480 -2.559974 0.000000 0.000000 0.000000 - 5 Bq 5.469077 0.256885 0.000406 0.000000 0.000000 0.000000 - 6 Bq 6.606241 -0.665418 1.061901 0.000000 0.000000 0.000000 - 7 Bq 6.122888 -0.616863 -1.441694 0.000000 0.000000 0.000000 - 8 Bq -0.367262 1.145774 -5.141194 0.000000 0.000000 0.000000 - 9 Bq 0.488338 2.254849 -6.285071 0.000000 0.000000 0.000000 - 10 Bq -1.694115 0.907984 -6.346796 0.000000 0.000000 0.000000 - 11 Bq 0.230278 -1.410931 5.710672 0.000000 0.000000 0.000000 - 12 Bq 1.777097 -2.237821 6.151306 0.000000 0.000000 0.000000 - 13 Bq 0.593456 -0.071900 6.870697 0.000000 0.000000 0.000000 - 14 Bq -5.618045 0.723760 0.636123 0.000000 0.000000 0.000000 - 15 Bq -5.797437 1.690667 2.153840 0.000000 0.000000 0.000000 - 16 Bq -6.129604 2.165493 -0.328382 0.000000 0.000000 0.000000 - 17 Bq 0.127987 5.437580 0.318478 0.000000 0.000000 0.000000 - 18 Bq 0.362928 6.074794 1.994579 0.000000 0.000000 0.000000 - 19 Bq -0.316012 7.123496 -0.162258 0.000000 0.000000 0.000000 - 20 Bq -5.929436 5.130597 4.518384 -0.007456 0.006227 0.005080 - 21 Bq -6.712637 6.798063 4.097410 0.002723 -0.002682 -0.001471 - 22 Bq -6.490532 4.586364 6.238863 0.002939 -0.001999 -0.002604 - 23 Bq 3.636078 3.867897 4.800753 0.009824 0.010226 0.011937 - 24 Bq 3.827089 5.702214 4.388611 -0.003376 -0.004977 -0.003526 - 25 Bq 4.923114 3.374310 6.093416 -0.003839 -0.002552 -0.004452 + 1 K 1.301014 0.180895 0.148176 -0.004228 -0.000209 -0.000933 - - Solute dynamics types - 0: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16 0 0 0 - - Solute zone types - 0= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 + Bq nuclear interaction energy = -0.5795713582252824 + Total number of active Bq charges 0 + frozen_density,esp F F NWChem SCF Module ----------------- @@ -31041,50 +26292,26 @@ task qmmm scf dynamics ao basis = "ao basis" functions = 13 - atoms = 25 + atoms = 1 closed shells = 9 open shells = 0 charge = 1.00 wavefunction = RHF - input vectors = /tmp/K6H2O.movecs - output vectors = /tmp/K6H2O.movecs + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs use symmetry = F symmetry adapt = F - Geometry "geometry" -> "geometry" - --------------------------------- + Geometry "geometry" -> "full_geometry" + -------------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 K 19.0000 0.02723802 0.07041251 0.23489006 - 2 Bq 0.0000 -0.24176097 -2.88715045 -0.54146908 - 3 Bq 0.0000 -0.85484314 -3.43482423 -0.05153828 - 4 Bq 0.0000 -0.66966342 -3.18915459 -1.34243235 - 5 Bq 0.0000 2.89800536 0.14162474 0.00141375 - 6 Bq 0.0000 3.50528063 -0.36157207 0.54350113 - 7 Bq 0.0000 3.25451714 -0.33616502 -0.74722865 - 8 Bq 0.0000 -0.19517661 0.60822299 -2.72106051 - 9 Bq 0.0000 0.24018096 1.19088090 -3.34301052 - 10 Bq 0.0000 -0.88519909 0.49623810 -3.37464871 - 11 Bq 0.0000 0.12050307 -0.74864303 3.02645686 - 12 Bq 0.0000 0.94531037 -1.16717827 3.27215928 - 13 Bq 0.0000 0.33444456 -0.04921280 3.64360803 - 14 Bq 0.0000 -2.97735315 0.38083388 0.33579627 - 15 Bq 0.0000 -3.07545234 0.91267974 1.12533128 - 16 Bq 0.0000 -3.24708138 1.15792932 -0.15330352 - 17 Bq 0.0000 0.06414032 2.88009448 0.16437426 - 18 Bq 0.0000 0.18349371 3.24146562 1.04244867 - 19 Bq 0.0000 -0.16503419 3.78189516 -0.05942136 - 20 Bq -0.8476 -3.13668529 2.71549027 2.38968989 - 21 Bq 0.4238 -3.55184240 3.59744462 2.16652675 - 22 Bq 0.4238 -3.42815914 2.43079215 3.30292076 - 23 Bq -0.8476 1.92219479 2.04351243 2.53852220 - 24 Bq 0.4238 2.02333241 3.01428345 2.32086308 - 25 Bq 0.4238 2.60306510 1.78203429 3.22266068 + 1 K 19.0000 0.70119524 0.10924258 0.06831399 Atomic Mass ----------- @@ -31092,18 +26319,42511 @@ task qmmm scf dynamics K 38.963710 - Effective nuclear repulsion energy (a.u.) -0.5773945458 + Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.9779755735 2.5281467786 8.4336790627 + 25.1762706056 3.9223324565 2.4527996784 + + + + Forming initial guess at 54.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5812453743844626 + + Starting SCF solution at 54.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5812453743844626 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5812453743844626 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5812453743844626 + + + Final RHF results + ------------------ + + Total SCF energy = -593.039944307128 + One-electron energy = -811.935285348219 + Two-electron energy = 219.476586415476 + Nuclear repulsion energy = -0.581245374384 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5812453743844626 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.70119524 0.10924258 0.06831399 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 25.1762706056 3.9223324565 2.4527996784 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.325067 0.206439 0.129095 -0.004218 -0.000168 -0.000970 + + Bq nuclear interaction energy = -0.5812453743844626 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.71092939 0.12353726 0.05850985 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 25.5257731044 4.4355798474 2.1007841051 Forming initial guess at 55.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5824432320193873 Starting SCF solution at 55.0s + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5824432320193873 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5824432320193873 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5824432320193873 + + + Final RHF results + ------------------ + + Total SCF energy = -593.040007479824 + One-electron energy = -811.934147306410 + Two-electron energy = 219.476583058606 + Nuclear repulsion energy = -0.582443232019 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5824432320193873 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.71092939 0.12353726 0.05850985 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 25.5257731044 4.4355798474 2.1007841051 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.343462 0.233452 0.110568 -0.004210 -0.000127 -0.001008 + + Bq nuclear interaction energy = -0.5824432320193873 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.71761236 0.13864935 0.04899030 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 25.7657238760 4.9781763805 1.7589866814 + + + + Forming initial guess at 55.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5831559202078087 + + Starting SCF solution at 55.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5831559202078087 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5831559202078087 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5831559202078087 + + + Final RHF results + ------------------ + + Total SCF energy = -593.040045116709 + One-electron energy = -811.933469033436 + Two-electron energy = 219.476579836934 + Nuclear repulsion energy = -0.583155920208 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5831559202078087 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.71761236 0.13864935 0.04899030 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 25.7657238760 4.9781763805 1.7589866814 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.356091 0.262009 0.092578 -0.004204 -0.000085 -0.001050 + + Bq nuclear interaction energy = -0.5831559202078087 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.72125778 0.15459893 0.03973919 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 25.8966117280 5.5508428391 1.4268275684 + + + + Forming initial guess at 55.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5833837557298116 + + Starting SCF solution at 55.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5833837557298116 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5833837557298116 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5833837557298116 + + + Final RHF results + ------------------ + + Total SCF energy = -593.040057235284 + One-electron energy = -811.933250210748 + Two-electron energy = 219.476576731194 + Nuclear repulsion energy = -0.583383755730 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5833837557298116 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.72125778 0.15459893 0.03973919 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 25.8966117280 5.5508428391 1.4268275684 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.362980 0.292150 0.075096 -0.004202 -0.000042 -0.001094 + + Bq nuclear interaction energy = -0.5833837557298116 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.72194876 0.17138431 0.03073450 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 25.9214213806 6.1535182020 1.1035159288 + + + + Forming initial guess at 55.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5831365088700864 + + Starting SCF solution at 55.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5831365088700864 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5831365088700864 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5831365088700864 + + + Final RHF results + ------------------ + + Total SCF energy = -593.040044350933 + One-electron energy = -811.933481554202 + Two-electron energy = 219.476573712140 + Nuclear repulsion energy = -0.583136508870 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5831365088700864 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.72194876 0.17138431 0.03073450 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 25.9214213806 6.1535182020 1.1035159288 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.364285 0.323869 0.058080 -0.004202 0.000001 -0.001141 + + Bq nuclear interaction energy = -0.5831365088700864 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.71983062 0.18898203 0.02195023 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 25.8453698774 6.7853608380 0.7881186155 + + + + Forming initial guess at 56.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5824323100594244 + + Starting SCF solution at 56.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5824323100594244 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5824323100594244 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5824323100594244 + + + Final RHF results + ------------------ + + Total SCF energy = -593.040007419173 + One-electron energy = -811.934145853632 + Two-electron energy = 219.476570744518 + Nuclear repulsion energy = -0.582432310059 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5824323100594244 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.71983062 0.18898203 0.02195023 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 25.8453698774 6.7853608380 0.7881186155 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.360283 0.357124 0.041480 -0.004205 0.000045 -0.001189 + + Bq nuclear interaction energy = -0.5824323100594244 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.71509848 0.20734911 0.01335838 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 25.6754635129 7.4448270923 0.4796299147 + + + + Forming initial guess at 56.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5812960126767621 + + Starting SCF solution at 56.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5812960126767621 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5812960126767621 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5812960126767621 + + + Final RHF results + ------------------ + + Total SCF energy = -593.039947749392 + One-electron energy = -811.935219528784 + Two-electron energy = 219.476567792069 + Nuclear repulsion energy = -0.581296012677 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5812960126767621 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.71509848 0.20734911 0.01335838 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 25.6754635129 7.4448270923 0.4796299147 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.351340 0.391833 0.025244 -0.004211 0.000089 -0.001239 + + Bq nuclear interaction energy = -0.5812960126767621 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.70798203 0.22642683 0.00493064 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 25.4199487309 8.1298087012 0.1770335844 + + + + Forming initial guess at 56.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5797571584251915 + + Starting SCF solution at 56.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5797571584251915 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5797571584251915 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5797571584251915 + + + Final RHF results + ------------------ + + Total SCF energy = -593.039866897520 + One-electron energy = -811.936674561336 + Two-electron energy = 219.476564822241 + Nuclear repulsion energy = -0.579757158425 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5797571584251915 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.70798203 0.22642683 0.00493064 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 25.4199487309 8.1298087012 0.1770335844 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.337892 0.427885 0.009318 -0.004219 0.000134 -0.001290 + + Bq nuclear interaction energy = -0.5797571584251915 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.69872959 0.24614537 -0.00336021 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 25.0877419255 8.8377987959 -0.1206477393 + + + + Forming initial guess at 56.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5778478694055942 + + Starting SCF solution at 56.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5778478694055942 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5778478694055942 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5778478694055942 + + + Final RHF results + ------------------ + + Total SCF energy = -593.039766555026 + One-electron energy = -811.938480496162 + Two-electron energy = 219.476561810542 + Nuclear repulsion energy = -0.577847869406 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5778478694055942 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.69872959 0.24614537 -0.00336021 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 25.0877419255 8.8377987959 -0.1206477393 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.320407 0.465147 -0.006350 -0.004231 0.000180 -0.001341 + + Bq nuclear interaction energy = -0.5778478694055942 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.68759378 0.26642839 -0.01153935 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 24.6879127021 9.5660565242 -0.4143178145 + + + + Forming initial guess at 57.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5756009037227225 + + Starting SCF solution at 57.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5756009037227225 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5756009037227225 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5756009037227225 + + + Final RHF results + ------------------ + + Total SCF energy = -593.039648446385 + One-electron energy = -811.940606285123 + Two-electron energy = 219.476558742461 + Nuclear repulsion energy = -0.575600903723 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5756009037227225 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.68759378 0.26642839 -0.01153935 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 24.6879127021 9.5660565242 -0.4143178145 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.299364 0.503477 -0.021806 -0.004245 0.000227 -0.001391 + + Bq nuclear interaction energy = -0.5756009037227225 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.67481989 0.28719699 -0.01962932 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 24.2292690710 10.3117486640 -0.7047865802 + + + + Forming initial guess at 57.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5730482498140612 + + Starting SCF solution at 57.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5730482498140612 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5730482498140612 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5730482498140612 + + + Final RHF results + ------------------ + + Total SCF energy = -593.039514255156 + One-electron energy = -811.943021620162 + Two-electron energy = 219.476555614820 + Nuclear repulsion energy = -0.573048249814 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5730482498140612 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.67481989 0.28719699 -0.01962932 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 24.2292690710 10.3117486640 -0.7047865802 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.275225 0.542724 -0.037094 -0.004262 0.000275 -0.001441 + + Bq nuclear interaction energy = -0.5730482498140612 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.66063777 0.30837268 -0.02764987 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 23.7200630073 11.0720576491 -0.9927628999 + + + + Forming initial guess at 57.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5702199931360197 + + Starting SCF solution at 57.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5702199931360197 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5702199931360197 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5702199931360197 + + + Final RHF results + ------------------ + + Total SCF energy = -593.039365564277 + One-electron energy = -811.945698006137 + Two-electron energy = 219.476552434996 + Nuclear repulsion energy = -0.570219993136 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5702199931360197 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.66063777 0.30837268 -0.02764987 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 23.7200630073 11.0720576491 -0.9927628999 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.248424 0.582740 -0.052251 -0.004281 0.000324 -0.001490 + + Bq nuclear interaction energy = -0.5702199931360197 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.64525676 0.32987946 -0.03561801 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 23.1678110299 11.8442541320 -1.2788574713 + + + + Forming initial guess at 57.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5671436671431747 + + Starting SCF solution at 57.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5671436671431747 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5671436671431747 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5671436671431747 + + + Final RHF results + ------------------ + + Total SCF energy = -593.039203821994 + One-electron energy = -811.948609374785 + Two-electron energy = 219.476549219934 + Nuclear repulsion energy = -0.567143667143 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5671436671431747 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.64525676 0.32987946 -0.03561801 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 23.1678110299 11.8442541320 -1.2788574713 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.219358 0.623382 -0.067308 -0.004302 0.000375 -0.001536 + + Bq nuclear interaction energy = -0.5671436671431747 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.62886339 0.35164490 -0.04354830 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 22.5792104234 12.6257377425 -1.5635928650 + + + + Forming initial guess at 58.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5638439997439830 + + Starting SCF solution at 58.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5638439997439830 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5638439997439830 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5638439997439830 + + + Final RHF results + ------------------ + + Total SCF energy = -593.039030328539 + One-electron energy = -811.951732323171 + Two-electron energy = 219.476545994377 + Nuclear repulsion energy = -0.563843999744 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5638439997439830 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.62886339 0.35164490 -0.04354830 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 22.5792104234 12.6257377425 -1.5635928650 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.188379 0.664513 -0.082294 -0.004325 0.000427 -0.001581 + + Bq nuclear interaction energy = -0.5638439997439830 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.61162102 0.37360059 -0.05145324 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 21.9601267114 13.4140521033 -1.8474178688 + + + + Forming initial guess at 58.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5603429645327243 + + Starting SCF solution at 58.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5603429645327243 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5603429645327243 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5603429645327243 + + + Final RHF results + ------------------ + + Total SCF energy = -593.038846238989 + One-electron energy = -811.955046063398 + Two-electron energy = 219.476542788941 + Nuclear repulsion energy = -0.560342964533 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5603429645327243 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.61162102 0.37360059 -0.05145324 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 21.9601267114 13.4140521033 -1.8474178688 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.155796 0.706003 -0.097233 -0.004350 0.000481 -0.001623 + + Bq nuclear interaction energy = -0.5603429645327243 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.59367083 0.39568200 -0.05934372 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 21.3156289044 14.2068807384 -2.1307239271 + + + + Forming initial guess at 58.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5566597530445041 + + Starting SCF solution at 58.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5566597530445041 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5566597530445041 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5566597530445041 + + + Final RHF results + ------------------ + + Total SCF energy = -593.038652561777 + One-electron energy = -811.958532447561 + Two-electron energy = 219.476539638829 + Nuclear repulsion energy = -0.556659753045 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5566597530445041 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.59367083 0.39568200 -0.05934372 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 21.3156289044 14.2068807384 -2.1307239271 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.121875 0.747731 -0.112143 -0.004376 0.000535 -0.001661 + + Bq nuclear interaction energy = -0.5566597530445041 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.57513359 0.41782804 -0.06722952 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 20.6500530125 15.0020297190 -2.4138621237 + + + + Forming initial guess at 58.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5528112404373224 + + Starting SCF solution at 58.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5528112404373224 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5528112404373224 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5528112404373224 + + + Final RHF results + ------------------ + + Total SCF energy = -593.038450183279 + One-electron energy = -811.962175524879 + Two-electron energy = 219.476536582038 + Nuclear repulsion energy = -0.552811240437 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5528112404373224 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.57513359 0.41782804 -0.06722952 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 20.6500530125 15.0020297190 -2.4138621237 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.086845 0.789581 -0.127045 -0.004404 0.000591 -0.001697 + + Bq nuclear interaction energy = -0.5528112404373224 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.55611179 0.43998030 -0.07511977 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 19.9670791532 15.7974018225 -2.6971597827 + + + + Forming initial guess at 58.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5488122728638716 + + Starting SCF solution at 58.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5488122728638716 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5488122728638716 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5488122728638716 + + + Final RHF results + ------------------ + + Total SCF energy = -593.038239883068 + One-electron energy = -811.965961268719 + Two-electron energy = 219.476533658514 + Nuclear repulsion energy = -0.548812272864 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5488122728638716 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.55611179 0.43998030 -0.07511977 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 19.9670791532 15.7974018225 -2.6971597827 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.050899 0.831442 -0.141956 -0.004432 0.000649 -0.001729 + + Bq nuclear interaction energy = -0.5488122728638716 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.53669190 0.46208219 -0.08302335 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 19.2698121090 16.5909657935 -2.9809362236 + + + + Forming initial guess at 59.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5446758788374435 + + Starting SCF solution at 59.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5446758788374435 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5446758788374435 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5446758788374435 + + + Final RHF results + ------------------ + + Total SCF energy = -593.038022344929 + One-electron energy = -811.969877375297 + Two-electron energy = 219.476530909206 + Nuclear repulsion energy = -0.544675878837 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5446758788374435 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.53669190 0.46208219 -0.08302335 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 19.2698121090 16.5909657935 -2.9809362236 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.014201 0.873209 -0.156891 -0.004461 0.000707 -0.001757 + + Bq nuclear interaction energy = -0.5446758788374435 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.51694654 0.48407807 -0.09094935 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 18.5608588801 17.3807232598 -3.2655175214 + + + + Forming initial guess at 59.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5404136141397313 + + Starting SCF solution at 59.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5404136141397313 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5404136141397313 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5404136141397313 + + + Final RHF results + ------------------ + + Total SCF energy = -593.037798175147 + One-electron energy = -811.973912936609 + Two-electron energy = 219.476528375603 + Nuclear repulsion energy = -0.540413614140 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5404136141397313 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.51694654 0.48407807 -0.09094935 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 18.5608588801 17.3807232598 -3.2655175214 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.976887 0.914775 -0.171869 -0.004491 0.000767 -0.001782 + + Bq nuclear interaction energy = -0.5404136141397313 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.49693642 0.50591225 -0.09890741 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 17.8423995128 18.1646750930 -3.5512502942 + + + + Forming initial guess at 59.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5360360179873240 + + Starting SCF solution at 59.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5360360179873240 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5360360179873240 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5360360179873240 + + + Final RHF results + ------------------ + + Total SCF energy = -593.037567926522 + One-electron energy = -811.978058007748 + Two-electron energy = 219.476526099214 + Nuclear repulsion energy = -0.536036017987 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5360360179873240 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.49693642 0.50591225 -0.09890741 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 17.8423995128 18.1646750930 -3.5512502942 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.939074 0.956036 -0.186908 -0.004521 0.000827 -0.001803 + + Bq nuclear interaction energy = -0.5360360179873240 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.47671209 0.52752812 -0.10690814 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 17.1162493825 18.9407884554 -3.8385146143 + + + + Forming initial guess at 59.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5315527791799346 + + Starting SCF solution at 59.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5315527791799346 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5315527791799346 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5315527791799346 + + + Final RHF results + ------------------ + + Total SCF energy = -593.037332107068 + One-electron energy = -811.982303449148 + Two-electron energy = 219.476524121260 + Nuclear repulsion energy = -0.531552779180 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5315527791799346 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.47671209 0.52752812 -0.10690814 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 17.1162493825 18.9407884554 -3.8385146143 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.900855 0.996884 -0.202027 -0.004552 0.000889 -0.001819 + + Bq nuclear interaction energy = -0.5315527791799346 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.45631546 0.54886725 -0.11496337 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 16.3839123431 19.7069654815 -4.1277361276 + + + + Forming initial guess at 59.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5269730280164506 + + Starting SCF solution at 59.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5269730280164506 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5269730280164506 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5269730280164506 + + + Final RHF results + ------------------ + + Total SCF energy = -593.037091195388 + One-electron energy = -811.986640649850 + Two-electron energy = 219.476522482479 + Nuclear repulsion energy = -0.526973028016 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5269730280164506 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.45631546 0.54886725 -0.11496337 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 16.3839123431 19.7069654815 -4.1277361276 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.862311 1.037209 -0.217249 -0.004582 0.000951 -0.001832 + + Bq nuclear interaction energy = -0.5269730280164506 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.43578094 0.56986860 -0.12308656 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 15.6466249030 20.4610144269 -4.4193973970 + + + + Forming initial guess at 60.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5223054454500322 + + Starting SCF solution at 60.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5223054454500322 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5223054454500322 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5223054454500322 + + + Final RHF results + ------------------ + + Total SCF energy = -593.036845646505 + One-electron energy = -811.991061424264 + Two-electron energy = 219.476521223209 + Nuclear repulsion energy = -0.522305445450 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5223054454500322 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.43578094 0.56986860 -0.12308656 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 15.6466249030 20.4610144269 -4.4193973970 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.823507 1.076895 -0.232600 -0.004612 0.001013 -0.001840 + + Bq nuclear interaction energy = -0.5223054454500322 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.41513654 0.59046779 -0.13129301 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 14.9053920161 21.2006241636 -4.7140483735 + + + + Forming initial guess at 60.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5175584371851552 + + Starting SCF solution at 60.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5175584371851552 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5175584371851552 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5175584371851552 + + + Final RHF results + ------------------ + + Total SCF energy = -593.036595900918 + One-electron energy = -811.995557846804 + Two-electron energy = 219.476520383071 + Nuclear repulsion energy = -0.517558437185 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5175584371851552 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.41513654 0.59046779 -0.13129301 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 14.9053920161 21.2006241636 -4.7140483735 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.784494 1.115822 -0.248108 -0.004642 0.001076 -0.001844 + + Bq nuclear interaction energy = -0.5175584371851552 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.39440459 0.61059655 -0.13960018 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 14.1610153014 21.9233430612 -5.0123157463 + + + + Forming initial guess at 60.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5127404108846614 + + Starting SCF solution at 60.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5127404108846614 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5127404108846614 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5127404108846614 + + + Final RHF results + ------------------ + + Total SCF energy = -593.036342399298 + One-electron energy = -812.000121988700 + Two-electron energy = 219.476520000287 + Nuclear repulsion energy = -0.512740410885 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5127404108846614 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.39440459 0.61059655 -0.13960018 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 14.1610153014 21.9233430612 -5.0123157463 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.745317 1.153860 -0.263806 -0.004671 0.001139 -0.001843 + + Bq nuclear interaction energy = -0.5127404108846614 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.37360233 0.63018224 -0.14802789 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 13.4141146176 22.6265635375 -5.3149107408 + + + + Forming initial guess at 60.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5078599228971983 + + Starting SCF solution at 60.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5078599228971983 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5078599228971983 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5078599228971983 + + + Final RHF results + ------------------ + + Total SCF energy = -593.036085590170 + One-electron energy = -812.004745779004 + Two-electron energy = 219.476520111731 + Nuclear repulsion energy = -0.507859922897 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5078599228971983 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.37360233 0.63018224 -0.14802789 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 13.4141146176 22.6265635375 -5.3149107408 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.706006 1.190872 -0.279732 -0.004699 0.001202 -0.001837 + + Bq nuclear interaction energy = -0.5078599228971983 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.35274242 0.64914769 -0.15659844 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 12.6651439535 23.3075138686 -5.6226347553 + + + + Forming initial guess at 61.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5029256997215243 + + Starting SCF solution at 61.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5029256997215243 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5029256997215243 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5029256997215243 + + + Final RHF results + ------------------ + + Total SCF energy = -593.035825931040 + One-electron energy = -812.009420983680 + Two-electron energy = 219.476520752362 + Nuclear repulsion energy = -0.502925699722 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5029256997215243 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.35274242 0.64914769 -0.15659844 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 12.6651439535 23.3075138686 -5.6226347553 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.666587 1.226711 -0.295928 -0.004726 0.001265 -0.001827 + + Bq nuclear interaction energy = -0.5029256997215243 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.33183321 0.66741113 -0.16533675 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 11.9144028189 23.9632589927 -5.9363818985 + + + + Forming initial guess at 61.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4979466292708494 + + Starting SCF solution at 61.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4979466292708494 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4979466292708494 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4979466292708494 + + + Final RHF results + ------------------ + + Total SCF energy = -593.035563888060 + One-electron energy = -812.014139212771 + Two-electron energy = 219.476521953981 + Nuclear repulsion energy = -0.497946629271 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4979466292708494 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.33183321 0.66741113 -0.16533675 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 11.9144028189 23.9632589927 -5.9363818985 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.627074 1.261224 -0.312441 -0.004752 0.001328 -0.001812 + + Bq nuclear interaction energy = -0.4979466292708494 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.31087894 0.68488661 -0.17427025 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 11.1620440589 24.5907125086 -6.2571375178 + + + + Forming initial guess at 61.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4929319327789311 + + Starting SCF solution at 61.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4929319327789311 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4929319327789311 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4929319327789311 + + + Final RHF results + ------------------ + + Total SCF energy = -593.035299944992 + One-electron energy = -812.018891757043 + Two-electron energy = 219.476523744830 + Nuclear repulsion energy = -0.492931932779 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4929319327789311 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.31087894 0.68488661 -0.17427025 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 11.1620440589 24.5907125086 -6.2571375178 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.587476 1.294248 -0.329323 -0.004776 0.001390 -0.001793 + + Bq nuclear interaction energy = -0.4929319327789311 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.28987994 0.70148465 -0.18342875 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 10.4080794979 25.1866617437 -6.5859714076 + + + + Forming initial guess at 61.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4878912621373250 + + Starting SCF solution at 61.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4878912621373250 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4878912621373250 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4878912621373250 + + + Final RHF results + ------------------ + + Total SCF energy = -593.035034608472 + One-electron energy = -812.023669494171 + Two-electron energy = 219.476526147837 + Nuclear repulsion energy = -0.487891262137 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4878912621373250 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.28987994 0.70148465 -0.18342875 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 10.4080794979 25.1866617437 -6.5859714076 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.547794 1.325614 -0.346630 -0.004799 0.001451 -0.001768 + + Bq nuclear interaction energy = -0.4878912621373250 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.26883276 0.71711337 -0.19284401 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 9.6523846620 25.7478078371 -6.9240244717 + + + + Forming initial guess at 62.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4828346625056329 + + Starting SCF solution at 62.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4828346625056329 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4828346625056329 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4828346625056329 + + + Final RHF results + ------------------ + + Total SCF energy = -593.034768406052 + One-electron energy = -812.028462922886 + Two-electron energy = 219.476529179340 + Nuclear repulsion energy = -0.482834662506 + + Time for solution = 0.1s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4828346625056329 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.26883276 0.71711337 -0.19284401 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 9.6523846620 25.7478078371 -6.9240244717 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.508020 1.355148 -0.364422 -0.004819 0.001511 -0.001738 + + Bq nuclear interaction energy = -0.4828346625056329 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.24773026 0.73168007 -0.20254921 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 8.8947040751 26.2708220127 -7.2724876093 + + + + Forming initial guess at 62.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4777724498947082 + + Starting SCF solution at 62.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4777724498947082 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4777724498947082 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4777724498947082 + + + Final RHF results + ------------------ + + Total SCF energy = -593.034501879876 + One-electron energy = -812.033262277718 + Two-electron energy = 219.476532847736 + Nuclear repulsion energy = -0.477772449895 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4777724498947082 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.24773026 0.73168007 -0.20254921 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 8.8947040751 26.2708220127 -7.2724876093 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.468142 1.382675 -0.382763 -0.004837 0.001571 -0.001704 + + Bq nuclear interaction energy = -0.4777724498947082 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.22656191 0.74509322 -0.21257807 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 8.1346585935 26.7524182936 -7.6325719012 + + + + Forming initial guess at 62.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4727152000312700 + + Starting SCF solution at 62.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4727152000312700 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4727152000312700 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4727152000312700 + + + Final RHF results + ------------------ + + Total SCF energy = -593.034235586131 + One-electron energy = -812.038057537703 + Two-electron energy = 219.476537151604 + Nuclear repulsion energy = -0.472715200031 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4727152000312700 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.22656191 0.74509322 -0.21257807 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 8.1346585935 26.7524182936 -7.6325719012 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.428140 1.408022 -0.401714 -0.004853 0.001629 -0.001664 + + Bq nuclear interaction energy = -0.4727152000312700 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.20531399 0.75726494 -0.22296381 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 7.3717563052 27.1894413905 -8.0054695659 + + + + Forming initial guess at 63.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4676737526169467 + + Starting SCF solution at 63.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4676737526169467 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4676737526169467 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4676737526169467 + + + Final RHF results + ------------------ + + Total SCF energy = -593.033970095322 + One-electron energy = -812.042838420884 + Two-electron energy = 219.476542078180 + Nuclear repulsion energy = -0.467673752617 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4676737526169467 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.20531399 0.75726494 -0.22296381 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 7.3717563052 27.1894413905 -8.0054695659 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.387987 1.431023 -0.421341 -0.004866 0.001686 -0.001620 + + Bq nuclear interaction energy = -0.4676737526169467 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.18397009 0.76811378 -0.23373776 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 6.6054080564 27.5789667800 -8.3923060904 + + + + Forming initial guess at 63.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4626590419255168 + + Starting SCF solution at 63.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4626590419255168 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4626590419255168 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4626590419255168 + + + Final RHF results + ------------------ + + Total SCF energy = -593.033705983452 + One-electron energy = -812.047594543772 + Two-electron energy = 219.476547602246 + Nuclear repulsion energy = -0.462659041926 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4626590419255168 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.18397009 0.76811378 -0.23373776 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 6.6054080564 27.5789667800 -8.3923060904 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.347653 1.451525 -0.441700 -0.004877 0.001741 -0.001571 + + Bq nuclear interaction energy = -0.4626590419255168 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.16251168 0.77756770 -0.24492787 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 5.8349484291 27.9184078102 -8.7940846899 + + + + Forming initial guess at 63.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4576820653856937 + + Starting SCF solution at 63.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4576820653856937 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4576820653856937 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4576820653856937 + + + Final RHF results + ------------------ + + Total SCF energy = -593.033443830451 + One-electron energy = -812.052315450203 + Two-electron energy = 219.476553685138 + Nuclear repulsion energy = -0.457682065386 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4576820653856937 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.16251168 0.77756770 -0.24492787 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 5.8349484291 27.9184078102 -8.7940846899 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.307103 1.469390 -0.462847 -0.004885 0.001795 -0.001516 + + Bq nuclear interaction energy = -0.4576820653856937 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.14091885 0.78556705 -0.25655698 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 5.0596622437 28.2056229447 -9.2116254239 + + + + Forming initial guess at 63.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4527536360068373 + + Starting SCF solution at 63.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4527536360068373 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4527536360068373 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4527536360068373 + + + Final RHF results + ------------------ + + Total SCF energy = -593.033184207129 + One-electron energy = -812.056990845908 + Two-electron energy = 219.476560274785 + Nuclear repulsion energy = -0.452753636007 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4527536360068373 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.14091885 0.78556705 -0.25655698 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 5.0596622437 28.2056229447 -9.2116254239 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.266298 1.484506 -0.484822 -0.004889 0.001847 -0.001458 + + Bq nuclear interaction energy = -0.4527536360068373 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.11917116 0.79206735 -0.26864107 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 4.2788157994 28.4390147259 -9.6455022397 + + + + Forming initial guess at 64.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4478841603536471 + + Starting SCF solution at 64.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4478841603536471 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4478841603536471 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4478841603536471 + + + Final RHF results + ------------------ + + Total SCF energy = -593.032927663495 + One-electron energy = -812.061610809505 + Two-electron energy = 219.476567306363 + Nuclear repulsion energy = -0.447884160354 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4478841603536471 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.11917116 0.79206735 -0.26864107 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 4.2788157994 28.4390147259 -9.6455022397 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.225201 1.496790 -0.507658 -0.004891 0.001897 -0.001395 + + Bq nuclear interaction energy = -0.4478841603536471 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.09724861 0.79704153 -0.28118758 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 3.4916911912 28.6176116162 -10.0959819247 + + + + Forming initial guess at 64.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4430835989052997 + + Starting SCF solution at 64.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4430835989052997 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4430835989052997 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4430835989052997 + + + Final RHF results + ------------------ + + Total SCF energy = -593.032674726643 + One-electron energy = -812.066165831189 + Two-electron energy = 219.476574703451 + Nuclear repulsion energy = -0.443083598905 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4430835989052997 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.09724861 0.79704153 -0.28118758 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 3.4916911912 28.6176116162 -10.0959819247 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.183773 1.506190 -0.531367 -0.004890 0.001945 -0.001327 + + Bq nuclear interaction energy = -0.4430835989052997 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.07513262 0.80048154 -0.29419384 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 2.6976212598 28.7411245821 -10.5629691462 + + + + Forming initial guess at 64.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4383613770079583 + + Starting SCF solution at 64.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4383613770079583 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4383613770079583 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4383613770079583 + + + Final RHF results + ------------------ + + Total SCF energy = -593.032425895986 + One-electron energy = -812.070646899621 + Two-electron energy = 219.476582380643 + Nuclear repulsion energy = -0.438361377008 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4383613770079583 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.07513262 0.80048154 -0.29419384 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 2.6976212598 28.7411245821 -10.5629691462 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.141980 1.512691 -0.555946 -0.004886 0.001992 -0.001256 + + Bq nuclear interaction energy = -0.4383613770079583 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.05280694 0.80239905 -0.30764586 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.8960222577 28.8099723032 -11.0459613144 + + + + Forming initial guess at 64.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4337261056141924 + + Starting SCF solution at 64.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4337261056141924 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4337261056141924 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4337261056141924 + + + Final RHF results + ------------------ + + Total SCF energy = -593.032181628477 + One-electron energy = -812.075045769306 + Two-electron energy = 219.476590246443 + Nuclear repulsion energy = -0.433726105614 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4337261056141924 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.05280694 0.80239905 -0.30764586 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.8960222577 28.8099723032 -11.0459613144 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.099791 1.516314 -0.581366 -0.004879 0.002036 -0.001182 + + Bq nuclear interaction energy = -0.4337261056141924 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.03025839 0.80282517 -0.32151740 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.0864212785 28.8252720028 -11.5440159114 + + + + Forming initial guess at 65.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4291853972087530 + + Starting SCF solution at 65.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4291853972087530 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4291853972087530 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4291853972087530 + + + Final RHF results + ------------------ + + Total SCF energy = -593.031942328737 + One-electron energy = -812.079355138358 + Two-electron energy = 219.476598206831 + Nuclear repulsion energy = -0.429185397209 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4291853972087530 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.03025839 0.80282517 -0.32151740 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.0864212785 28.8252720028 -11.5440159114 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.057180 1.517120 -0.607580 -0.004869 0.002079 -0.001105 + + Bq nuclear interaction energy = -0.4291853972087530 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.00747744 0.80180927 -0.33576941 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.2684759181 28.7887966107 -12.0557313716 + + + + Forming initial guess at 65.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4247457809066865 + + Starting SCF solution at 65.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4247457809066865 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4247457809066865 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4247457809066865 + + + Final RHF results + ------------------ + + Total SCF energy = -593.031708344452 + One-electron energy = -812.083568732025 + Two-electron energy = 219.476606168479 + Nuclear repulsion energy = -0.424745780907 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4247457809066865 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.00747744 0.80180927 -0.33576941 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.2684759181 28.7887966107 -12.0557313716 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.014130 1.515200 -0.634512 -0.004857 0.002119 -0.001025 + + Bq nuclear interaction energy = -0.4247457809066865 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.01554153 0.79941700 -0.35034990 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.5580155026 28.7029026461 -12.5792408229 + + + + Forming initial guess at 65.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4204125091308175 + + Starting SCF solution at 65.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4204125091308175 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4204125091308175 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4204125091308175 + + + Final RHF results + ------------------ + + Total SCF energy = -593.031479956097 + One-electron energy = -812.087681489763 + Two-electron energy = 219.476614042797 + Nuclear repulsion energy = -0.420412509131 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4204125091308175 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.01554153 0.79941700 -0.35034990 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.5580155026 28.7029026461 -12.5792408229 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.029369 1.510679 -0.662065 -0.004842 0.002158 -0.000943 + + Bq nuclear interaction energy = -0.4204125091308175 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.03880022 0.79572762 -0.36519404 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -1.3931139111 28.5704360709 -13.1122165703 + + + + Forming initial guess at 65.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4161896307756300 + + Starting SCF solution at 65.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4161896307756300 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4161896307756300 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4161896307756300 + + + Final RHF results + ------------------ + + Total SCF energy = -593.031257380530 + One-electron energy = -812.091689498018 + Two-electron energy = 219.476621748263 + Nuclear repulsion energy = -0.416189630776 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4161896307756300 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.03880022 0.79572762 -0.36519404 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -1.3931139111 28.5704360709 -13.1122165703 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.073322 1.503707 -0.690117 -0.004825 0.002194 -0.000860 + + Bq nuclear interaction energy = -0.4161896307756300 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.06229667 0.79083103 -0.38022450 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -2.2367492589 28.3946250826 -13.6518821324 + + + + Forming initial guess at 65.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4120798447575464 + + Starting SCF solution at 65.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4120798447575464 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4120798447575464 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4120798447575464 + + + Final RHF results + ------------------ + + Total SCF energy = -593.031040763365 + One-electron energy = -812.095590131373 + Two-electron energy = 219.476629212765 + Nuclear repulsion energy = -0.412079844758 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4120798447575464 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.06229667 0.79083103 -0.38022450 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -2.2367492589 28.3946250826 -13.6518821324 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.117724 1.494454 -0.718520 -0.004807 0.002229 -0.000776 + + Bq nuclear interaction energy = -0.4120798447575464 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.08602581 0.78482470 -0.39535190 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -3.0887390153 28.1789689741 -14.1950285007 + + + + Forming initial guess at 66.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4080841653600978 + + Starting SCF solution at 66.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4080841653600978 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4080841653600978 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4080841653600978 + + + Final RHF results + ------------------ + + Total SCF energy = -593.030830161069 + One-electron energy = -812.099382371302 + Two-electron energy = 219.476636375593 + Nuclear repulsion energy = -0.408084165360 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4080841653600978 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.08602581 0.78482470 -0.39535190 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -3.0887390153 28.1789689741 -14.1950285007 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.162565 1.483104 -0.747107 -0.004788 0.002262 -0.000691 + + Bq nuclear interaction energy = -0.4080841653600978 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.10998012 0.77781066 -0.41047532 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -3.9488136131 27.9271311903 -14.7380318570 + + + + Forming initial guess at 66.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4042020321608442 + + Starting SCF solution at 66.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4042020321608442 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4042020321608442 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4042020321608442 + + + Final RHF results + ------------------ + + Total SCF energy = -593.030625546804 + One-electron energy = -812.103066702392 + Two-electron energy = 219.476643187748 + Nuclear repulsion energy = -0.404202032161 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4042020321608442 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.10998012 0.77781066 -0.41047532 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -3.9488136131 27.9271311903 -14.7380318570 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.207832 1.469849 -0.775686 -0.004767 0.002293 -0.000607 + + Bq nuclear interaction energy = -0.4042020321608442 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.13415052 0.76989281 -0.42548277 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -4.8166468492 27.6428426399 -15.2768712368 + + + + Forming initial guess at 66.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4004313219549697 + + Starting SCF solution at 66.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4004313219549697 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4004313219549697 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4004313219549697 + + + Final RHF results + ------------------ + + Total SCF energy = -593.030426811026 + One-electron energy = -812.106645101307 + Two-electron energy = 219.476649612236 + Nuclear repulsion energy = -0.400431321955 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4004313219549697 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.13415052 0.76989281 -0.42548277 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -4.8166468492 27.6428426399 -15.2768712368 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.253508 1.454886 -0.804046 -0.004746 0.002322 -0.000522 + + Bq nuclear interaction energy = -0.4004313219549697 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.15852727 0.76117466 -0.44025170 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -5.6918891054 27.3298190406 -15.8071464376 + + + + Forming initial guess at 66.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3967681401468253 + + Starting SCF solution at 66.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3967681401468253 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3967681401468253 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3967681401468253 + + + Final RHF results + ------------------ + + Total SCF energy = -593.030233750452 + One-electron energy = -812.110121233889 + Two-electron energy = 219.476655623584 + Nuclear repulsion energy = -0.396768140147 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3967681401468253 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.15852727 0.76117466 -0.44025170 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -5.6918891054 27.3298190406 -15.8071464376 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.299573 1.438412 -0.831955 -0.004725 0.002350 -0.000439 + + Bq nuclear interaction energy = -0.3967681401468253 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.18310093 0.75175738 -0.45464955 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -6.5742012602 26.9916936804 -16.3240985040 + + + + Forming initial guess at 67.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3932067760874255 + + Starting SCF solution at 67.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3932067760874255 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3932067760874255 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3932067760874255 + + + Final RHF results + ------------------ + + Total SCF energy = -593.030046065774 + One-electron energy = -812.113500496923 + Two-electron energy = 219.476661207237 + Nuclear repulsion energy = -0.393206776087 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3932067760874255 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.18310093 0.75175738 -0.45464955 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -6.5742012602 26.9916936804 -16.3240985040 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.346011 1.420615 -0.859163 -0.004703 0.002376 -0.000357 + + Bq nuclear interaction energy = -0.3932067760874255 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.20786325 0.74173842 -0.46853457 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -7.4632870486 26.6319649884 -16.8226371748 + + + + Forming initial guess at 67.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3897396657087528 + + Starting SCF solution at 67.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3897396657087528 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3897396657087528 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3897396657087528 + + + Final RHF results + ------------------ + + Total SCF energy = -593.029863359675 + One-electron energy = -812.116790052490 + Two-electron energy = 219.476666358523 + Nuclear repulsion energy = -0.389739665709 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3897396657087528 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.20786325 0.74173842 -0.46853457 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -7.4632870486 26.6319649884 -16.8226371748 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.392805 1.401682 -0.885402 -0.004683 0.002400 -0.000277 + + Bq nuclear interaction energy = -0.3897396657087528 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.23280795 0.73121035 -0.48175688 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -8.3589215596 26.2539569526 -17.2973814733 + + + + Forming initial guess at 67.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3863573701669947 + + Starting SCF solution at 67.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3863573701669947 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3863573701669947 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3863573701669947 + + + Final RHF results + ------------------ + + Total SCF energy = -593.029685135835 + One-electron energy = -812.119998847388 + Two-electron energy = 219.476671081720 + Nuclear repulsion energy = -0.386357370167 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3863573701669947 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.23280795 0.73121035 -0.48175688 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -8.3589215596 26.2539569526 -17.2973814733 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.439943 1.381787 -0.910388 -0.004663 0.002422 -0.000198 + + Bq nuclear interaction energy = -0.3863573701669947 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.25793138 0.72026008 -0.49416022 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -9.2609730882 25.8607895895 -17.7427208217 + + + + Forming initial guess at 67.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3830485831276054 + + Starting SCF solution at 67.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3830485831276054 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3830485831276054 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3830485831276054 + + + Final RHF results + ------------------ + + Total SCF energy = -593.029510799154 + One-electron energy = -812.123137605164 + Two-electron energy = 219.476675389137 + Nuclear repulsion energy = -0.383048583128 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3830485831276054 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.25793138 0.72026008 -0.49416022 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -9.2609730882 25.8607895895 -17.7427208217 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.487420 1.361094 -0.933827 -0.004644 0.002443 -0.000122 + + Bq nuclear interaction energy = -0.3830485831276054 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.28323280 0.70896819 -0.50558442 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -10.1694151207 25.4553565458 -18.1529042853 + + + + Forming initial guess at 68.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3798002934625492 + + Starting SCF solution at 68.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3798002934625492 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3798002934625492 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3798002934625492 + + + Final RHF results + ------------------ + + Total SCF energy = -593.029339664574 + One-electron energy = -812.126218671564 + Two-electron energy = 219.476679300453 + Nuclear repulsion energy = -0.379800293463 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3798002934625492 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.28323280 0.70896819 -0.50558442 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -10.1694151207 25.4553565458 -18.1529042853 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.535232 1.339756 -0.955416 -0.004627 0.002462 -0.000048 + + Bq nuclear interaction energy = -0.3798002934625492 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.30871434 0.69740847 -0.51586884 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -11.0843246951 25.0403073052 -18.5221643817 + + + + Forming initial guess at 68.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3765979815324597 + + Starting SCF solution at 68.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3765979815324597 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3765979815324597 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3765979815324597 + + + Final RHF results + ------------------ + + Total SCF energy = -593.029170967238 + One-electron energy = -812.129255827578 + Two-electron energy = 219.476682841873 + Nuclear repulsion energy = -0.376597981532 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3765979815324597 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.30871434 0.69740847 -0.51586884 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -11.0843246951 25.0403073052 -18.5221643817 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.583386 1.317911 -0.974851 -0.004611 0.002479 0.000023 + + Bq nuclear interaction energy = -0.3765979815324597 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.33438050 0.68564751 -0.52485691 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -12.0058630423 24.6180323286 -18.8448789612 + + + + Forming initial guess at 68.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3734258929136910 + + Starting SCF solution at 68.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3734258929136910 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3734258929136910 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3734258929136910 + + + Final RHF results + ------------------ + + Total SCF energy = -593.029003877086 + One-electron energy = -812.132264029868 + Two-electron energy = 219.476686045696 + Nuclear repulsion energy = -0.373425892914 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3734258929136910 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.33438050 0.68564751 -0.52485691 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -12.0058630423 24.6180323286 -18.8448789612 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.631888 1.295686 -0.991836 -0.004598 0.002494 0.000091 + + Bq nuclear interaction energy = -0.3734258929136910 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.36023698 0.67374431 -0.53240161 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -12.9342345148 24.1906506133 -19.1157698445 + + + + Forming initial guess at 68.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3702674985072454 + + Starting SCF solution at 68.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3702674985072454 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3702674985072454 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3702674985072454 + + + Final RHF results + ------------------ + + Total SCF energy = -593.028837522905 + One-electron energy = -812.135258974501 + Two-electron energy = 219.476688950103 + Nuclear repulsion energy = -0.370267498507 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3702674985072454 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.36023698 0.67374431 -0.53240161 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -12.9342345148 24.1906506133 -19.1157698445 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.680749 1.273192 -1.006093 -0.004587 0.002508 0.000156 + + Bq nuclear interaction energy = -0.3702674985072454 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.38628883 0.66175009 -0.53837186 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -13.8696206248 23.7600004115 -19.3301305174 + + + + Forming initial guess at 68.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3671063891209835 + + Starting SCF solution at 68.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3671063891209835 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3671063891209835 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3671063891209835 + + + Final RHF results + ------------------ + + Total SCF energy = -593.028671039576 + One-electron energy = -812.138256248633 + Two-electron energy = 219.476691598179 + Nuclear repulsion energy = -0.367106389121 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3671063891209835 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.38628883 0.66175009 -0.53837186 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -13.8696206248 23.7600004115 -19.3301305174 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.729980 1.250526 -1.017375 -0.004578 0.002520 0.000218 + + Bq nuclear interaction energy = -0.3671063891209835 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.41253788 0.64970809 -0.54265924 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -14.8120875026 23.3276348788 -19.4840681395 + + + + Forming initial guess at 69.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3639269799920396 + + Starting SCF solution at 69.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3639269799920396 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3639269799920396 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3639269799920396 + + + Final RHF results + ------------------ + + Total SCF energy = -593.028503605150 + One-electron energy = -812.141270662947 + Two-electron energy = 219.476694037789 + Nuclear repulsion energy = -0.363926979992 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3639269799920396 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.41253788 0.64970809 -0.54265924 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -14.8120875026 23.3276348788 -19.4840681395 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.779584 1.227770 -1.025477 -0.004571 0.002531 0.000276 + + Bq nuclear interaction energy = -0.3639269799920396 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.43897948 0.63765371 -0.54518456 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -15.7614675365 22.8948251271 -19.5747391510 + + + + Forming initial guess at 69.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3607155519168538 + + Starting SCF solution at 69.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3607155519168538 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3607155519168538 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3607155519168538 + + + Final RHF results + ------------------ + + Total SCF energy = -593.028334495594 + One-electron energy = -812.144315263941 + Two-electron energy = 219.476696320264 + Nuclear repulsion energy = -0.360715551917 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3607155519168538 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.43897948 0.63765371 -0.54518456 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -15.7614675365 22.8948251271 -19.5747391510 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.829551 1.204991 -1.030249 -0.004567 0.002539 0.000331 + + Bq nuclear interaction energy = -0.3607155519168538 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.46559850 0.62561487 -0.54590355 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -16.7172180860 22.4625729929 -19.6005545438 + + + + Forming initial guess at 69.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3574613615086858 + + Starting SCF solution at 69.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3574613615086858 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3574613615086858 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3574613615086858 + + + Final RHF results + ------------------ + + Total SCF energy = -593.028163143336 + One-electron energy = -812.147400281686 + Two-electron energy = 219.476698499859 + Nuclear repulsion energy = -0.357461361509 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3574613615086858 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.46559850 0.62561487 -0.54590355 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -16.7172180860 22.4625729929 -19.6005545438 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.879854 1.182241 -1.031608 -0.004565 0.002547 0.000383 + + Bq nuclear interaction energy = -0.3574613615086858 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.49236495 0.61361263 -0.54481116 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -17.6782621647 22.0316350457 -19.5613323742 + + + + Forming initial guess at 69.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3541577876375485 + + Starting SCF solution at 69.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3541577876375485 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3541577876375485 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3541577876375485 + + + Final RHF results + ------------------ + + Total SCF energy = -593.027989197650 + One-electron energy = -812.150532041808 + Two-electron energy = 219.476700631795 + Nuclear repulsion energy = -0.354157787638 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3541577876375485 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.49236495 0.61361263 -0.54481116 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -17.6782621647 22.0316350457 -19.5613323742 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.930435 1.159560 -1.029544 -0.004566 0.002553 0.000431 + + Bq nuclear interaction energy = -0.3541577876375485 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.51922917 0.60166222 -0.54194383 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -18.6428162012 21.6025579259 -19.4583816325 + + + + Forming initial guess at 70.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3508034924382160 + + Starting SCF solution at 70.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3508034924382160 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3508034924382160 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3508034924382160 + + + Final RHF results + ------------------ + + Total SCF energy = -593.027812585785 + One-electron energy = -812.153711863877 + Two-electron energy = 219.476702770530 + Nuclear repulsion energy = -0.350803492438 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3508034924382160 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.51922917 0.60166222 -0.54194383 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -18.6428162012 21.6025579259 -19.4583816325 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.981201 1.136977 -1.024125 -0.004568 0.002557 0.000476 + + Bq nuclear interaction energy = -0.3508034924382160 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.54611673 0.58977426 -0.53737985 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -19.6082087075 21.1757233364 -19.2945125724 + + + + Forming initial guess at 70.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3474034339991116 + + Starting SCF solution at 70.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3474034339991116 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3474034339991116 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3474034339991116 + + + Final RHF results + ------------------ + + Total SCF energy = -593.027633566406 + One-electron energy = -812.156935099952 + Two-electron energy = 219.476704967545 + Nuclear repulsion energy = -0.347403433999 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3474034339991116 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.54611673 0.58977426 -0.53737985 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -19.6082087075 21.1757233364 -19.2945125724 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.032011 1.114512 -1.015501 -0.004572 0.002561 0.000518 + + Bq nuclear interaction energy = -0.3474034339991116 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.57292324 0.57795624 -0.53123773 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -20.5706906620 20.7513995714 -19.0739811371 + + + + Forming initial guess at 70.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3439700590916523 + + Starting SCF solution at 70.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3439700590916523 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3439700590916523 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3439700590916523 + + + Final RHF results + ------------------ + + Total SCF energy = -593.027452792472 + One-electron energy = -812.160190001480 + Two-electron energy = 219.476707268099 + Nuclear repulsion energy = -0.343970059092 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3439700590916523 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.57292324 0.57795624 -0.53123773 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -20.5706906620 20.7513995714 -19.0739811371 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.082668 1.092179 -1.003894 -0.004577 0.002563 0.000556 + + Bq nuclear interaction energy = -0.3439700590916523 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.59950867 0.56621395 -0.52367342 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -21.5252353441 20.3297951788 -18.8023861989 + + + + Forming initial guess at 70.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3405241400817225 + + Starting SCF solution at 70.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3405241400817225 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3405241400817225 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3405241400817225 + + + Final RHF results + ------------------ + + Total SCF energy = -593.027271355345 + One-electron energy = -812.163456923335 + Two-electron energy = 219.476709708073 + Nuclear repulsion energy = -0.340524140082 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3405241400817225 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.59950867 0.56621395 -0.52367342 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -21.5252353441 20.3297951788 -18.8023861989 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.132907 1.069989 -0.989599 -0.004584 0.002564 0.000591 + + Bq nuclear interaction energy = -0.3405241400817225 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.62569148 0.55455297 -0.51487678 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -22.4653236992 19.9111100643 -18.4865444526 + + + + Forming initial guess at 71.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3370955903926096 + + Starting SCF solution at 71.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3370955903926096 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3370955903926096 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3370955903926096 + + + Final RHF results + ------------------ + + Total SCF energy = -593.027090827921 + One-electron energy = -812.166707547563 + Two-electron energy = 219.476712310035 + Nuclear repulsion energy = -0.337095590393 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3370955903926096 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.62569148 0.55455297 -0.51487678 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -22.4653236992 19.9111100643 -18.4865444526 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.182385 1.047953 -0.972976 -0.004590 0.002565 0.000623 + + Bq nuclear interaction energy = -0.3370955903926096 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.65124212 0.54297984 -0.50506813 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -23.3827140901 19.4955792048 -18.1343671026 + + + + Forming initial guess at 71.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3337244801093044 + + Starting SCF solution at 71.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3337244801093044 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3337244801093044 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3337244801093044 + + + Final RHF results + ------------------ + + Total SCF energy = -593.026913318160 + One-electron energy = -812.169903916749 + Two-electron energy = 219.476715078698 + Nuclear repulsion energy = -0.333724480109 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3337244801093044 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.65124212 0.54297984 -0.50506813 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -23.3827140901 19.4955792048 -18.1343671026 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.230669 1.026083 -0.954440 -0.004597 0.002565 0.000651 + + Bq nuclear interaction energy = -0.3337244801093044 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.67587644 0.53150297 -0.49449537 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -24.2672041349 19.0835044407 -17.7547542272 + + + + Forming initial guess at 71.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3304621066108032 + + Starting SCF solution at 71.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3304621066108032 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3304621066108032 + + + Final RHF results + ------------------ + + Total SCF energy = -593.026741524290 + One-electron energy = -812.172994496375 + Two-electron energy = 219.476715078696 + Nuclear repulsion energy = -0.330462106611 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3304621066108032 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.67587644 0.53150297 -0.49449537 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -24.2672041349 19.0835044407 -17.7547542272 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.277221 1.004395 -0.934461 -0.004604 0.002564 0.000676 + + Bq nuclear interaction energy = -0.3304621066108032 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.69924956 0.52013304 -0.48343147 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -25.1064112263 18.6752696422 -17.3575073151 + + + + Forming initial guess at 71.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3273717213104029 + + Starting SCF solution at 71.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3273717213104029 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3273717213104029 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3273717213104029 + + + Final RHF results + ------------------ + + Total SCF energy = -593.026578780047 + One-electron energy = -812.175929420923 + Two-electron energy = 219.476722362186 + Nuclear repulsion energy = -0.327371721310 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3273717213104029 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.69924956 0.52013304 -0.48343147 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -25.1064112263 18.6752696422 -17.3575073151 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.321390 0.982909 -0.913553 -0.004609 0.002563 0.000697 + + Bq nuclear interaction energy = -0.3273717213104029 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.72095182 0.50888287 -0.47217204 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -25.8856264902 18.2713346479 -16.9532398126 + + + + Forming initial guess at 71.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3245287998234586 + + Starting SCF solution at 71.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3245287998234586 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3245287998234586 + + + Final RHF results + ------------------ + + Total SCF energy = -593.026429054259 + One-electron energy = -812.178622616630 + Two-electron energy = 219.476722362195 + Nuclear repulsion energy = -0.324528799823 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3245287998234586 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.72095182 0.50888287 -0.47217204 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -25.8856264902 18.2713346479 -16.9532398126 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.362401 0.961649 -0.892276 -0.004614 0.002560 0.000716 + + Bq nuclear interaction energy = -0.3245287998234586 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.74050931 0.49776649 -0.46103153 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -26.5878341457 17.8722032536 -16.5532419136 + + + + Forming initial guess at 72.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3220207413638931 + + Starting SCF solution at 72.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3220207413638931 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3220207413638931 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3220207413638931 + + + Final RHF results + ------------------ + + Total SCF energy = -593.026296954318 + One-electron energy = -812.181004018310 + Two-electron energy = 219.476727805356 + Nuclear repulsion energy = -0.322020741364 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3220207413638931 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.74050931 0.49776649 -0.46103153 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -26.5878341457 17.8722032536 -16.5532419136 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.399360 0.940642 -0.871223 -0.004618 0.002556 0.000731 + + Bq nuclear interaction energy = -0.3220207413638931 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.75739258 0.48679745 -0.45033640 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -27.1940244679 17.4783619950 -16.1692354893 + + + + Forming initial guess at 72.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3199451109299185 + + Starting SCF solution at 72.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3199451109299185 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3199451109299185 + + + Final RHF results + ------------------ + + Total SCF energy = -593.026187614909 + One-electron energy = -812.182970309326 + Two-electron energy = 219.476727805347 + Nuclear repulsion energy = -0.319945110930 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3199451109299185 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.75739258 0.48679745 -0.45033640 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -27.1940244679 17.4783619950 -16.1692354893 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.431264 0.919914 -0.851012 -0.004621 0.002551 0.000742 + + Bq nuclear interaction energy = -0.3199451109299185 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.77103751 0.47598632 -0.44041328 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -27.6839427185 17.0901907866 -15.8129481543 + + + + Forming initial guess at 72.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3184055271139988 + + Starting SCF solution at 72.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3184055271139988 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3184055271139988 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3184055271139988 + + + Final RHF results + ------------------ + + Total SCF energy = -593.026106497554 + One-electron energy = -812.184433961215 + Two-electron energy = 219.476732990775 + Nuclear repulsion energy = -0.318405527114 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3184055271139988 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.77103751 0.47598632 -0.44041328 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -27.6839427185 17.0901907866 -15.8129481543 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.457050 0.899484 -0.832260 -0.004623 0.002544 0.000750 + + Bq nuclear interaction energy = -0.3184055271139988 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.78088114 0.46533774 -0.43157073 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -28.0373763624 16.7078554900 -15.4954579181 + + + + Forming initial guess at 72.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3175050822589124 + + Starting SCF solution at 72.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3175050822589124 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3175050822589124 + + + Final RHF results + ------------------ + + Total SCF energy = -593.026059030416 + One-electron energy = -812.185286938934 + Two-electron energy = 219.476732990776 + Nuclear repulsion energy = -0.317505082259 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3175050822589124 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.78088114 0.46533774 -0.43157073 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -28.0373763624 16.7078554900 -15.4954579181 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.475651 0.879361 -0.815550 -0.004623 0.002535 0.000755 + + Bq nuclear interaction energy = -0.3175050822589124 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.78641196 0.45484751 -0.42407496 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -28.2359593719 16.3312058894 -15.2263239965 + + + + Forming initial guess at 72.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3173373019403873 + + Starting SCF solution at 72.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3173373019403873 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3173373019403873 + + + Final RHF results + ------------------ + + Total SCF energy = -593.026050140966 + One-electron energy = -812.185445829799 + Two-electron energy = 219.476732990773 + Nuclear repulsion energy = -0.317337301940 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3173373019403873 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.78641196 0.45484751 -0.42407496 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -28.2359593719 16.3312058894 -15.2263239965 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.486103 0.859537 -0.801385 -0.004622 0.002522 0.000756 + + Bq nuclear interaction energy = -0.3173373019403873 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.78722843 0.44450098 -0.41812297 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -28.2652742888 15.9597158922 -15.0126188533 + + + + Forming initial guess at 73.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3179754362707292 + + Starting SCF solution at 73.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3179754362707292 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3179754362707292 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3179754362707292 + + + Final RHF results + ------------------ + + Total SCF energy = -593.026083690266 + One-electron energy = -812.184844527244 + Two-electron energy = 219.476736273249 + Nuclear repulsion energy = -0.317975436271 + + Time for solution = 0.1s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3179754362707292 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.78722843 0.44450098 -0.41812297 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -28.2652742888 15.9597158922 -15.0126188533 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.487646 0.839985 -0.790138 -0.004620 0.002507 0.000754 + + Bq nuclear interaction energy = -0.3179754362707292 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.78309420 0.43427357 -0.41381855 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -28.1168356570 15.5925029808 -14.8580697284 + + + + Forming initial guess at 73.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3194624117174181 + + Starting SCF solution at 73.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3194624117174181 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3194624117174181 + + + Final RHF results + ------------------ + + Total SCF energy = -593.026161934967 + One-electron energy = -812.183435796493 + Two-electron energy = 219.476736273243 + Nuclear repulsion energy = -0.319462411717 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3194624117174181 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.78309420 0.43427357 -0.41381855 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -28.1168356570 15.5925029808 -14.8580697284 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.479833 0.820658 -0.782004 -0.004617 0.002489 0.000749 + + Bq nuclear interaction energy = -0.3194624117174181 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.77397599 0.42413374 -0.41115803 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -27.7894481713 15.2284343377 -14.7625442601 + + + + Forming initial guess at 73.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3218039532310937 + + Starting SCF solution at 73.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3218039532310937 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3218039532310937 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3218039532310937 + + + Final RHF results + ------------------ + + Total SCF energy = -593.026285177453 + One-electron energy = -812.181214611592 + Two-electron energy = 219.476733387370 + Nuclear repulsion energy = -0.321803953231 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3218039532310937 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.77397599 0.42413374 -0.41115803 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -27.7894481713 15.2284343377 -14.7625442601 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.462603 0.801497 -0.776976 -0.004612 0.002467 0.000741 + + Bq nuclear interaction energy = -0.3218039532310937 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.76005172 0.41404707 -0.41003016 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -27.2895004352 14.8662747625 -14.7220483471 + + + + Forming initial guess at 73.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3249670737151228 + + Starting SCF solution at 73.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3249670737151228 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3249670737151228 + + + Final RHF results + ------------------ + + Total SCF energy = -593.026451675934 + One-electron energy = -812.178217989597 + Two-electron energy = 219.476733387379 + Nuclear repulsion energy = -0.324967073715 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3249670737151228 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.76005172 0.41404707 -0.41003016 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -27.2895004352 14.8662747625 -14.7220483471 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.436289 0.782436 -0.774845 -0.004606 0.002442 0.000730 + + Bq nuclear interaction energy = -0.3249670737151228 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.74168394 0.40397984 -0.41023125 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -26.6300090874 14.5048128872 -14.7292683278 + + + + Forming initial guess at 74.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3288849115131610 + + Starting SCF solution at 74.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3288849115131610 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3288849115131610 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3288849115131610 + + + Final RHF results + ------------------ + + Total SCF energy = -593.026657909432 + One-electron energy = -812.174502762590 + Two-electron energy = 219.476729764671 + Nuclear repulsion energy = -0.328884911513 + + Time for solution = 0.1s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3288849115131610 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.74168394 0.40397984 -0.41023125 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -26.6300090874 14.5048128872 -14.7292683278 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.401579 0.763411 -0.775225 -0.004600 0.002414 0.000716 + + Bq nuclear interaction energy = -0.3288849115131610 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.71936553 0.39390123 -0.41149149 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -25.8286708707 14.1429424294 -14.7745172435 + + + + Forming initial guess at 74.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3334666354989382 + + Starting SCF solution at 74.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3334666354989382 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3334666354989382 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3334666354989382 + + + Final RHF results + ------------------ + + Total SCF energy = -593.026899088613 + One-electron energy = -812.170160949169 + Two-electron energy = 219.476728496055 + Nuclear repulsion energy = -0.333466635499 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3334666354989382 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.71936553 0.39390123 -0.41149149 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -25.8286708707 14.1429424294 -14.7745172435 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.359404 0.744365 -0.777606 -0.004591 0.002383 0.000701 + + Bq nuclear interaction energy = -0.3334666354989382 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.69365514 0.38378466 -0.41350518 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -24.9055446534 13.7797089909 -14.8468181787 + + + + Forming initial guess at 74.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3386092738258907 + + Starting SCF solution at 74.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3386092738258907 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3386092738258907 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3386092738258907 + + + Final RHF results + ------------------ + + Total SCF energy = -593.027169789253 + One-electron energy = -812.165286367408 + Two-electron energy = 219.476725851981 + Nuclear repulsion energy = -0.338609273826 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3386092738258907 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.69365514 0.38378466 -0.41350518 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -24.9055446534 13.7797089909 -14.8468181787 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.310818 0.725248 -0.781411 -0.004581 0.002350 0.000683 + + Bq nuclear interaction energy = -0.3386092738258907 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.66511936 0.37360831 -0.41595754 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -23.8809734639 13.4143292215 -14.9348695724 + + + + Forming initial guess at 74.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3442083599919160 + + Starting SCF solution at 74.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3442083599919160 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3442083599919160 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3442083599919160 + + + Final RHF results + ------------------ + + Total SCF energy = -593.027464508393 + One-electron energy = -812.159980105905 + Two-electron energy = 219.476723957503 + Nuclear repulsion energy = -0.344208359992 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3442083599919160 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.66511936 0.37360831 -0.41595754 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -23.8809734639 13.4143292215 -14.9348695724 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.256893 0.706017 -0.786046 -0.004570 0.002315 0.000663 + + Bq nuclear interaction energy = -0.3442083599919160 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.63429069 0.36335494 -0.41854458 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -22.7740763341 13.0461840652 -15.0277568474 + + + + Forming initial guess at 75.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3501657063862719 + + Starting SCF solution at 75.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3501657063862719 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3501657063862719 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3501657063862719 + + + Final RHF results + ------------------ + + Total SCF energy = -593.027778074750 + One-electron energy = -812.154334393160 + Two-electron energy = 219.476722024797 + Nuclear repulsion energy = -0.350165706386 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3501657063862719 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.63429069 0.36335494 -0.41854458 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -22.7740763341 13.0461840652 -15.0277568474 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.198636 0.686641 -0.790935 -0.004557 0.002279 0.000642 + + Bq nuclear interaction energy = -0.3501657063862719 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.60164277 0.35301116 -0.42098551 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -21.6018596267 12.6747927339 -15.1153977873 + + + + Forming initial guess at 75.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3563940668263255 + + Starting SCF solution at 75.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3563940668263255 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3563940668263255 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3563940668263255 + + + Final RHF results + ------------------ + + Total SCF energy = -593.028105894224 + One-electron energy = -812.148432349597 + Two-electron energy = 219.476720522199 + Nuclear repulsion energy = -0.356394066826 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3563940668263255 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.60164277 0.35301116 -0.42098551 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -21.6018596267 12.6747927339 -15.1153977873 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.136940 0.667094 -0.795547 -0.004544 0.002240 0.000619 + + Bq nuclear interaction energy = -0.3563940668263255 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.56757984 0.34256646 -0.42302929 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -20.3788371814 12.2997781704 -15.1887794571 + + + + Forming initial guess at 75.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3628192522406203 + + Starting SCF solution at 75.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3628192522406203 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3628192522406203 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3628192522406203 + + + Final RHF results + ------------------ + + Total SCF energy = -593.028444061111 + One-electron energy = -812.142344108240 + Two-electron energy = 219.476719299369 + Nuclear repulsion energy = -0.362819252241 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3628192522406203 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.56757984 0.34256646 -0.42302929 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -20.3788371814 12.2997781704 -15.1887794571 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.072570 0.647357 -0.799409 -0.004529 0.002201 0.000594 + + Bq nuclear interaction energy = -0.3628192522406203 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.53243585 0.33201232 -0.42445760 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -19.1169993794 11.9208337933 -15.2400626286 + + + + Forming initial guess at 76.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3693804573450385 + + Starting SCF solution at 76.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3693804573450385 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3693804573450385 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3693804573450385 + + + Final RHF results + ------------------ + + Total SCF energy = -593.028789374975 + One-electron energy = -812.136127360724 + Two-electron energy = 219.476718443094 + Nuclear repulsion energy = -0.369380457345 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3693804573450385 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.53243585 0.33201232 -0.42445760 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -19.1169993794 11.9208337933 -15.2400626286 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.006158 0.627412 -0.802109 -0.004513 0.002160 0.000568 + + Bq nuclear interaction energy = -0.3693804573450385 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.49647930 0.32134143 -0.42508577 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -17.8259867283 11.5376977389 -15.2626170283 + + + + Forming initial guess at 76.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3760294329319266 + + Starting SCF solution at 76.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3760294329319266 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3760294329319266 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3760294329319266 + + + Final RHF results + ------------------ + + Total SCF energy = -593.029139297022 + One-electron energy = -812.129827765263 + Two-electron energy = 219.476717901173 + Nuclear repulsion energy = -0.376029432932 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3760294329319266 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.49647930 0.32134143 -0.42508577 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -17.8259867283 11.5376977389 -15.2626170283 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.938210 0.607247 -0.803296 -0.004497 0.002118 0.000540 + + Bq nuclear interaction energy = -0.3760294329319266 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.45992083 0.31054731 -0.42476299 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -16.5133626102 11.1501371738 -15.2510275045 + + + + Forming initial guess at 76.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3827292295512214 + + Starting SCF solution at 76.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3827292295512214 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3827292295512214 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3827292295512214 + + + Final RHF results + ------------------ + + Total SCF energy = -593.029491883567 + One-electron energy = -812.123480316142 + Two-electron energy = 219.476717662125 + Nuclear repulsion energy = -0.382729229551 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3827292295512214 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.45992083 0.31054731 -0.42476299 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -16.5133626102 11.1501371738 -15.2510275045 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.869124 0.586849 -0.802686 -0.004481 0.002074 0.000510 + + Bq nuclear interaction energy = -0.3827292295512214 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.42292179 0.29962413 -0.42337212 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -15.1849196285 10.7579426485 -15.2010887653 + + + + Forming initial guess at 76.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3894526119623698 + + Starting SCF solution at 76.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3894526119623698 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3894526119623698 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3894526119623698 + + + Final RHF results + ------------------ + + Total SCF energy = -593.029845702580 + One-electron energy = -812.117110772384 + Two-electron energy = 219.476717681766 + Nuclear repulsion energy = -0.389452611962 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3894526119623698 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.42292179 0.29962413 -0.42337212 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -15.1849196285 10.7579426485 -15.2010887653 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.799206 0.566208 -0.800057 -0.004466 0.002028 0.000479 + + Bq nuclear interaction energy = -0.3894526119623698 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.38560263 0.28856678 -0.42082934 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -13.8449829487 10.3609308299 -15.1097906085 + + + + Forming initial guess at 76.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3961803789673205 + + Starting SCF solution at 76.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3961803789673205 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3961803789673205 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3961803789673205 + + + Final RHF results + ------------------ + + Total SCF energy = -593.030199745011 + One-electron energy = -812.110737288594 + Two-electron energy = 219.476717922550 + Nuclear repulsion energy = -0.396180378967 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3961803789673205 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.38560263 0.28856678 -0.42082934 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -13.8449829487 10.3609308299 -15.1097906085 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.728683 0.545312 -0.795252 -0.004450 0.001981 0.000446 + + Bq nuclear interaction energy = -0.3961803789673205 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.34805084 0.27737113 -0.41708322 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -12.4966934637 9.9589530476 -14.9752868639 + + + + Forming initial guess at 77.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4028998741631072 + + Starting SCF solution at 77.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4028998741631072 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4028998741631072 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4028998741631072 + + + Final RHF results + ------------------ + + Total SCF energy = -593.030553346292 + One-electron energy = -812.104371812391 + Two-electron energy = 219.476718340263 + Nuclear repulsion energy = -0.402899874163 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4028998741631072 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.34805084 0.27737113 -0.41708322 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -12.4966934637 9.9589530476 -14.9752868639 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.657721 0.524155 -0.788173 -0.004435 0.001932 0.000412 + + Bq nuclear interaction energy = -0.4028998741631072 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.31032801 0.26603431 -0.41211319 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -11.1422633096 9.5519068684 -14.7968391668 + + + + Forming initial guess at 77.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4096037200738710 + + Starting SCF solution at 77.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4096037200738710 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4096037200738710 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4096037200738710 + + + Final RHF results + ------------------ + + Total SCF energy = -593.030906119769 + One-electron energy = -812.098021292649 + Two-electron energy = 219.476718892954 + Nuclear repulsion energy = -0.409603720074 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4096037200738710 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.31032801 0.26603431 -0.41211319 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -11.1422633096 9.5519068684 -14.7968391668 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.586435 0.502732 -0.778781 -0.004421 0.001880 0.000376 + + Bq nuclear interaction energy = -0.4096037200738710 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.27247619 0.25455509 -0.40592712 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -9.7832012896 9.1397478979 -14.5747294898 + + + + Forming initial guess at 77.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4162881303278348 + + Starting SCF solution at 77.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4162881303278348 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4162881303278348 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4162881303278348 + + + Final RHF results + ------------------ + + Total SCF energy = -593.031257867697 + One-electron energy = -812.091689276653 + Two-electron energy = 219.476719539284 + Nuclear repulsion energy = -0.416288130328 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4162881303278348 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.27247619 0.25455509 -0.40592712 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -9.7832012896 9.1397478979 -14.5747294898 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.514905 0.481039 -0.767091 -0.004407 0.001826 0.000339 + + Bq nuclear interaction energy = -0.4162881303278348 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.23452320 0.24293412 -0.39855794 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -8.4205072755 8.7224995482 -14.3101404957 + + + + Forming initial guess at 77.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4229520281438843 + + Starting SCF solution at 77.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4229520281438843 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4229520281438843 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4229520281438843 + + + Final RHF results + ------------------ + + Total SCF energy = -593.031608534874 + One-electron energy = -812.085376746971 + Two-electron energy = 219.476720240240 + Nuclear repulsion energy = -0.422952028144 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4229520281438843 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.23452320 0.24293412 -0.39855794 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -8.4205072755 8.7224995482 -14.3101404957 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.443185 0.459079 -0.753165 -0.004394 0.001771 0.000301 + + Bq nuclear interaction energy = -0.4229520281438843 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.19648730 0.23117413 -0.39005958 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -7.0548358676 8.3002592877 -14.0050086772 + + + + Forming initial guess at 78.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4295959563592027 + + Starting SCF solution at 78.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4295959563592027 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4295959563592027 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4295959563592027 + + + Final RHF results + ------------------ + + Total SCF energy = -593.031958151237 + One-electron energy = -812.079083153837 + Two-electron energy = 219.476720958958 + Nuclear repulsion energy = -0.429595956359 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4295959563592027 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.19648730 0.23117413 -0.39005958 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -7.0548358676 8.3002592877 -14.0050086772 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.371307 0.436856 -0.737106 -0.004383 0.001712 0.000262 + + Bq nuclear interaction energy = -0.4295959563592027 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.15838081 0.21927993 -0.38050239 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -5.6866301979 7.8732005342 -13.6618598417 + + + + Forming initial guess at 78.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4362211725270593 + + Starting SCF solution at 78.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4362211725270593 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4362211725270593 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4362211725270593 + + + Final RHF results + ------------------ + + Total SCF energy = -593.032306784259 + One-electron energy = -812.072807272995 + Two-electron energy = 219.476721661264 + Nuclear repulsion energy = -0.436221172527 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4362211725270593 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.15838081 0.21927993 -0.38050239 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -5.6866301979 7.8732005342 -13.6618598417 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.299296 0.414379 -0.719045 -0.004372 0.001652 0.000223 + + Bq nuclear interaction energy = -0.4362211725270593 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.12021314 0.20725841 -0.36996839 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -4.3162279214 7.4415703904 -13.2836389264 + + + + Forming initial guess at 78.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4428291914804674 + + Starting SCF solution at 78.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4428291914804674 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4428291914804674 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4428291914804674 + + + Final RHF results + ------------------ + + Total SCF energy = -593.032654514885 + One-electron energy = -812.066547638316 + Two-electron energy = 219.476722314911 + Nuclear repulsion energy = -0.442829191480 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4428291914804674 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.12021314 0.20725841 -0.36996839 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -4.3162279214 7.4415703904 -13.2836389264 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.227170 0.391662 -0.699139 -0.004361 0.001590 0.000183 + + Bq nuclear interaction energy = -0.4428291914804674 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.08199302 0.19511835 -0.35854672 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -2.9439425798 7.0056839617 -12.8735461475 + + + + Forming initial guess at 78.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4494210650692380 + + Starting SCF solution at 78.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4494210650692380 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4494210650692380 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4494210650692380 + + + Final RHF results + ------------------ + + Total SCF energy = -593.033001399609 + One-electron energy = -812.060303224473 + Two-electron energy = 219.476722889932 + Nuclear repulsion energy = -0.449421065069 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4494210650692380 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.08199302 0.19511835 -0.35854672 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -2.9439425798 7.0056839617 -12.8735461475 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.154944 0.368720 -0.677555 -0.004352 0.001525 0.000142 + + Bq nuclear interaction energy = -0.4494210650692380 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.04373022 0.18287019 -0.34632951 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -1.5701245791 6.5659164315 -12.4348895112 + + + + Forming initial guess at 78.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4559971729994261 + + Starting SCF solution at 78.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4559971729994261 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4559971729994261 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4559971729994261 + + + Final RHF results + ------------------ + + Total SCF energy = -593.033347459444 + One-electron energy = -812.054073644412 + Two-electron energy = 219.476723357968 + Nuclear repulsion energy = -0.455997172999 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4559971729994261 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.04373022 0.18287019 -0.34632951 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -1.5701245791 6.5659164315 -12.4348895112 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.082638 0.345575 -0.654468 -0.004343 0.001459 0.000102 + + Bq nuclear interaction energy = -0.4559971729994261 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.00543679 0.17052582 -0.33340842 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.1952067356 6.1226942243 -11.9709605477 + + + + Forming initial guess at 79.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4625569354431212 + + Starting SCF solution at 79.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4625569354431212 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4625569354431212 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4625569354431212 + + + Final RHF results + ------------------ + + Total SCF energy = -593.033692664886 + One-electron energy = -812.047859421558 + Two-electron energy = 219.476723692115 + Nuclear repulsion energy = -0.462556935443 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4625569354431212 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.00543679 0.17052582 -0.33340842 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.1952067356 6.1226942243 -11.9709605477 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.010274 0.322247 -0.630051 -0.004335 0.001391 0.000063 + + Bq nuclear interaction energy = -0.4625569354431212 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.03287194 0.15809829 -0.31987196 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.1802603199 5.6764865853 -11.4849366324 + + + + Forming initial guess at 79.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4690986724531790 + + Starting SCF solution at 79.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4690986724531790 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4690986724531790 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4690986724531790 + + + Final RHF results + ------------------ + + Total SCF energy = -593.034036928483 + One-electron energy = -812.041662122426 + Two-electron energy = 219.476723866396 + Nuclear repulsion energy = -0.469098672453 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4690986724531790 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.03287194 0.15809829 -0.31987196 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.1802603199 5.6764865853 -11.4849366324 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.062119 0.298762 -0.604470 -0.004327 0.001322 0.000024 + + Bq nuclear interaction energy = -0.4690986724531790 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.07117651 0.14560169 -0.30580346 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 2.5555777549 5.2277986363 -10.9798101162 + + + + Forming initial guess at 79.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4756194866576867 + + Starting SCF solution at 79.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4756194866576867 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4756194866576867 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4756194866576867 + + + Final RHF results + ------------------ + + Total SCF energy = -593.034380098638 + One-electron energy = -812.035484467362 + Two-electron energy = 219.476723855382 + Nuclear repulsion energy = -0.475619486658 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4756194866576867 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.07117651 0.14560169 -0.30580346 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 2.5555777549 5.2277986363 -10.9798101162 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.134504 0.275147 -0.577885 -0.004319 0.001251 -0.000013 + + Bq nuclear interaction energy = -0.4756194866576867 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.10945247 0.13305095 -0.29127983 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 3.9298682361 4.7771668044 -10.4583421244 + + + + Forming initial guess at 80.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4821151369643458 + + Starting SCF solution at 80.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4821151369643458 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4821151369643458 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4821151369643458 + + + Final RHF results + ------------------ + + Total SCF energy = -593.034721953083 + One-electron energy = -812.029330450388 + Two-electron energy = 219.476723634270 + Nuclear repulsion energy = -0.482115136964 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4821151369643458 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.10945247 0.13305095 -0.29127983 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 3.9298682361 4.7771668044 -10.4583421244 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.206835 0.251430 -0.550439 -0.004312 0.001180 -0.000049 + + Bq nuclear interaction energy = -0.4821151369643458 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.14766946 0.12046183 -0.27637082 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 5.3020413742 4.3251572666 -9.9230372825 + + + + Forming initial guess at 80.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4885801225642635 + + Starting SCF solution at 80.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4885801225642635 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4885801225642635 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4885801225642635 + + + Final RHF results + ------------------ + + Total SCF energy = -593.035062203202 + One-electron energy = -812.023205258803 + Two-electron energy = 219.476723178165 + Nuclear repulsion energy = -0.488580122564 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4885801225642635 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.14766946 0.12046183 -0.27637082 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 5.3020413742 4.3251572666 -9.9230372825 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.279055 0.227640 -0.522265 -0.004305 0.001107 -0.000084 + + Bq nuclear interaction energy = -0.4885801225642635 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.18578998 0.10785100 -0.26113881 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 6.6707508815 3.8723678272 -9.3761349847 + + + + Forming initial guess at 80.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4950075501606009 + + Starting SCF solution at 80.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4950075501606009 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4950075501606009 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4950075501606009 + + + Final RHF results + ------------------ + + Total SCF energy = -593.035400487085 + One-electron energy = -812.017115398773 + Two-electron energy = 219.476722461848 + Nuclear repulsion energy = -0.495007550161 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4950075501606009 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.18578998 0.10785100 -0.26113881 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 6.6707508815 3.8723678272 -9.3761349847 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.351092 0.203809 -0.493481 -0.004298 0.001034 -0.000116 + + Bq nuclear interaction energy = -0.4950075501606009 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.22376789 0.09523613 -0.24563886 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 8.0343398173 3.4194334865 -8.8196126400 + + + + Forming initial guess at 80.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5013888307870529 + + Starting SCF solution at 80.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5013888307870529 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5013888307870529 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5013888307870529 + + + Final RHF results + ------------------ + + Total SCF energy = -593.035736353608 + One-electron energy = -812.011068983187 + Two-electron energy = 219.476721460367 + Nuclear repulsion energy = -0.501388830787 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5013888307870529 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.22376789 0.09523613 -0.24563886 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 8.0343398173 3.4194334865 -8.8196126400 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.422860 0.179970 -0.464190 -0.004292 0.000961 -0.000146 + + Bq nuclear interaction energy = -0.5013888307870529 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.26154643 0.08263621 -0.22991907 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 9.3907705106 2.9670359398 -8.2551966353 + + + + Forming initial guess at 80.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5077134768907188 + + Starting SCF solution at 80.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5077134768907188 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5077134768907188 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5077134768907188 + + + Final RHF results + ------------------ + + Total SCF energy = -593.036069251709 + One-electron energy = -812.005075923206 + Two-electron energy = 219.476720148389 + Nuclear repulsion energy = -0.507713476891 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5077134768907188 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.26154643 0.08263621 -0.22991907 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 9.3907705106 2.9670359398 -8.2551966353 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.494251 0.156160 -0.434484 -0.004285 0.000887 -0.000173 + + Bq nuclear interaction energy = -0.5077134768907188 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.29905578 0.07007189 -0.21402092 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 10.7375361497 2.5159169276 -7.6843771340 + + + + Forming initial guess at 81.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5139689571565158 + + Starting SCF solution at 81.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5139689571565158 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5139689571565158 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5139689571565158 + + + Final RHF results + ------------------ + + Total SCF energy = -593.036398522766 + One-electron energy = -811.999148066689 + Two-electron energy = 219.476718501079 + Nuclear repulsion energy = -0.513968957157 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5139689571565158 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.29905578 0.07007189 -0.21402092 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 10.7375361497 2.5159169276 -7.6843771340 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.565133 0.132417 -0.404441 -0.004278 0.000814 -0.000198 + + Bq nuclear interaction energy = -0.5139689571565158 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.33621001 0.05756600 -0.19797979 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 12.0715512338 2.0668954619 -7.1084233928 + + + + Forming initial guess at 81.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5201402993298808 + + Starting SCF solution at 81.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5201402993298808 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5201402993298808 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5201402993298808 + + + Final RHF results + ------------------ + + Total SCF energy = -593.036723379659 + One-electron energy = -811.993299574514 + Two-electron energy = 219.476716494185 + Nuclear repulsion energy = -0.520140299330 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5201402993298808 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.33621001 0.05756600 -0.19797979 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 12.0715512338 2.0668954619 -7.1084233928 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.635345 0.108784 -0.374128 -0.004271 0.000741 -0.000220 + + Bq nuclear interaction energy = -0.5201402993298808 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.37290339 0.04514407 -0.18182521 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 13.3890193218 1.6208885409 -6.5283966716 + + + + Forming initial guess at 81.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5262094538410302 + + Starting SCF solution at 81.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5262094538410302 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5262094538410302 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5262094538410302 + + + Final RHF results + ------------------ + + Total SCF energy = -593.037042873267 + One-electron energy = -811.987547525148 + Two-electron energy = 219.476714105722 + Nuclear repulsion energy = -0.526209453841 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5262094538410302 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.37290339 0.04514407 -0.18182521 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 13.3890193218 1.6208885409 -6.5283966716 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.704685 0.085310 -0.343600 -0.004265 0.000669 -0.000238 + + Bq nuclear interaction energy = -0.5262094538410302 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.40900605 0.03283502 -0.16558118 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 14.6852779899 1.1789346634 -5.9451582186 + + + + Forming initial guess at 81.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5321547294511352 + + Starting SCF solution at 81.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5321547294511352 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5321547294511352 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5321547294511352 + + + Final RHF results + ------------------ + + Total SCF energy = -593.037355862711 + One-electron energy = -811.981912450523 + Two-electron energy = 219.476711317263 + Nuclear repulsion energy = -0.532154729451 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5321547294511352 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.40900605 0.03283502 -0.16558118 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 14.6852779899 1.1789346634 -5.9451582186 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.772909 0.062049 -0.312903 -0.004258 0.000597 -0.000253 + + Bq nuclear interaction energy = -0.5321547294511352 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.44435917 0.02067186 -0.14926614 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 15.9546244692 0.7422187490 -5.3593700410 + + + + Forming initial guess at 82.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5379503158184217 + + Starting SCF solution at 82.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5379503158184217 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5379503158184217 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5379503158184217 + + + Final RHF results + ------------------ + + Total SCF energy = -593.037660990052 + One-electron energy = -811.976418790365 + Two-electron energy = 219.476708116131 + Nuclear repulsion energy = -0.537950315818 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5379503158184217 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.44435917 0.02067186 -0.14926614 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 15.9546244692 0.7422187490 -5.3593700410 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.839717 0.039064 -0.282072 -0.004251 0.000527 -0.000265 + + Bq nuclear interaction energy = -0.5379503158184217 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.47876980 0.00869232 -0.13289275 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 17.1901308847 0.3120960465 -4.7714866745 + + + + Forming initial guess at 82.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5435656159636340 + + Starting SCF solution at 82.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5435656159636340 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5435656159636340 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5435656159636340 + + + Final RHF results + ------------------ + + Total SCF energy = -593.037956645220 + One-electron energy = -811.971095528106 + Two-electron energy = 219.476704498849 + Nuclear repulsion energy = -0.543565615964 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5435656159636340 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.47876980 0.00869232 -0.13289275 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 17.1901308847 0.3120960465 -4.7714866745 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.904744 0.016426 -0.251131 -0.004244 0.000457 -0.000273 + + Bq nuclear interaction energy = -0.5435656159636340 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.51200592 -0.00306056 -0.11646736 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 18.3834668240 -0.1098888182 -4.1817366084 + + + + Forming initial guess at 82.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5489644543338037 + + Starting SCF solution at 82.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5489644543338037 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5489644543338037 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5489644543338037 + + + Final RHF results + ------------------ + + Total SCF energy = -593.038240924093 + One-electron energy = -811.965976944526 + Two-electron energy = 219.476700474767 + Nuclear repulsion energy = -0.548964454334 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5489644543338037 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.51200592 -0.00306056 -0.11646736 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 18.3834668240 -0.1098888182 -4.1817366084 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.967551 -0.005784 -0.220091 -0.004237 0.000389 -0.000278 + + Bq nuclear interaction energy = -0.5489644543338037 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.54379254 -0.01453827 -0.09998925 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 19.5247591350 -0.5219934320 -3.5900933835 + + + + Forming initial guess at 82.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5541046123406428 + + Starting SCF solution at 82.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5541046123406428 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5541046123406428 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5541046123406428 + + + Final RHF results + ------------------ + + Total SCF energy = -593.038511603858 + One-electron energy = -811.961103062676 + Two-electron energy = 219.476696071158 + Nuclear repulsion energy = -0.554104612341 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5541046123406428 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.54379254 -0.01453827 -0.09998925 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 19.5247591350 -0.5219934320 -3.5900933835 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.027619 -0.027473 -0.188952 -0.004230 0.000322 -0.000279 + + Bq nuclear interaction energy = -0.5541046123406428 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.57381013 -0.02568703 -0.08344953 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 20.6025344740 -0.9222875417 -2.9962382243 + + + + Forming initial guess at 82.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5589379144441997 + + Starting SCF solution at 82.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5589379144441997 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5589379144441997 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5589379144441997 + + + Final RHF results + ------------------ + + Total SCF energy = -593.038766147433 + One-electron energy = -811.956519570348 + Two-electron energy = 219.476691337359 + Nuclear repulsion energy = -0.558937914444 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5589379144441997 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.57381013 -0.02568703 -0.08344953 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 20.6025344740 -0.9222875417 -2.9962382243 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.084344 -0.048541 -0.157697 -0.004223 0.000257 -0.000277 + + Bq nuclear interaction energy = -0.5589379144441997 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.60169697 -0.03644891 -0.06683006 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 21.6038056829 -1.3086906075 -2.3995194695 + + + + Forming initial guess at 83.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5634106554250562 + + Starting SCF solution at 83.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5634106554250562 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5634106554250562 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5634106554250562 + + + Final RHF results + ------------------ + + Total SCF energy = -593.039001725817 + One-electron energy = -811.952277419414 + Two-electron energy = 219.476686349023 + Nuclear repulsion energy = -0.563410655425 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5634106554250562 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.60169697 -0.03644891 -0.06683006 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 21.6038056829 -1.3086906075 -2.3995194695 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.137042 -0.068878 -0.126290 -0.004216 0.000192 -0.000273 + + Bq nuclear interaction energy = -0.5634106554250562 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.62705758 -0.04676385 -0.05010246 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 22.5143730436 -1.6790462540 -1.7989183291 + + + + Forming initial guess at 83.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5674649618248194 + + Starting SCF solution at 83.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5674649618248194 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5674649618248194 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5674649618248194 + + + Final RHF results + ------------------ + + Total SCF energy = -593.039215289589 + One-electron energy = -811.948431537322 + Two-electron energy = 219.476681209559 + Nuclear repulsion energy = -0.567464961825 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5674649618248194 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.62705758 -0.04676385 -0.05010246 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 22.5143730436 -1.6790462540 -1.7989183291 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.184967 -0.088371 -0.094680 -0.004209 0.000128 -0.000267 + + Bq nuclear interaction energy = -0.5674649618248194 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.64947887 -0.05657293 -0.03322775 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 23.3194047466 -2.0312392851 -1.1930354346 + + + + Forming initial guess at 83.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5710414322282247 + + Starting SCF solution at 83.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5710414322282247 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5710414322282247 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5710414322282247 + + + Final RHF results + ------------------ + + Total SCF energy = -593.039403707949 + One-electron energy = -811.945038323284 + Two-electron energy = 219.476676047564 + Nuclear repulsion energy = -0.571041432228 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5710414322282247 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.64947887 -0.05657293 -0.03322775 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 23.3194047466 -2.0312392851 -1.1930354346 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.227337 -0.106907 -0.062791 -0.004203 0.000065 -0.000260 + + Bq nuclear interaction energy = -0.5710414322282247 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.66855489 -0.06582277 -0.01615706 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 24.0043255090 -2.3633529048 -0.5801159335 + + + + Forming initial guess at 83.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5740826986594827 + + Starting SCF solution at 83.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5740826986594827 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5740826986594827 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5740826986594827 + + + Final RHF results + ------------------ + + Total SCF energy = -593.039563956483 + One-electron energy = -811.942152266068 + Two-electron energy = 219.476671008245 + Nuclear repulsion energy = -0.574082698659 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5740826986594827 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.66855489 -0.06582277 -0.01615706 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 24.0043255090 -2.3633529048 -0.5801159335 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.263386 -0.124387 -0.030532 -0.004196 0.000002 -0.000252 + + Bq nuclear interaction energy = -0.5740826986594827 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.68391900 -0.07447058 0.00116613 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 24.5559707758 -2.6738507150 0.0418698143 + + + + Forming initial guess at 84.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5765383245321993 + + Starting SCF solution at 84.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5765383245321993 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5765383245321993 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5765383245321993 + + + Final RHF results + ------------------ + + Total SCF energy = -593.039693375326 + One-electron energy = -811.939821289285 + Two-electron energy = 219.476666238492 + Nuclear repulsion energy = -0.576538324532 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5765383245321993 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.68391900 -0.07447058 0.00116613 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 24.5559707758 -2.6738507150 0.0418698143 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.292420 -0.140729 0.002204 -0.004190 -0.000061 -0.000245 + + Bq nuclear interaction energy = -0.5765383245321993 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.69527948 -0.08248908 0.01880197 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 24.9638664502 -2.9617533940 0.6750807005 + + + + Forming initial guess at 84.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5783698917543891 + + Starting SCF solution at 84.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5783698917543891 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5783698917543891 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5783698917543891 + + + Final RHF results + ------------------ + + Total SCF energy = -593.039789937685 + One-electron energy = -811.938081913995 + Two-electron energy = 219.476661868065 + Nuclear repulsion energy = -0.578369891754 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5783698917543891 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.69527948 -0.08248908 0.01880197 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 24.9638664502 -2.9617533940 0.6750807005 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.313888 -0.155882 0.035531 -0.004185 -0.000126 -0.000239 + + Bq nuclear interaction energy = -0.5783698917543891 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.70245231 -0.08987018 0.03680848 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 25.2214051791 -3.2267703408 1.3216007246 + + + + Forming initial guess at 84.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5795556538125197 + + Starting SCF solution at 84.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5795556538125197 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5795556538125197 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5795556538125197 + + + Final RHF results + ------------------ + + Total SCF energy = -593.039852495301 + One-electron energy = -811.936954831212 + Two-electron energy = 219.476657989724 + Nuclear repulsion energy = -0.579555653813 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5795556538125197 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.70245231 -0.08987018 0.03680848 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 25.2214051791 -3.2267703408 1.3216007246 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.327442 -0.169830 0.069558 -0.004180 -0.000191 -0.000235 + + Bq nuclear interaction energy = -0.5795556538125197 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.70538379 -0.09662637 0.05523506 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 25.3266596041 -3.4693500377 1.9832034458 + + + + Forming initial guess at 84.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5800936911812509 + + Starting SCF solution at 84.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5800936911812509 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5800936911812509 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5800936911812509 + + + Final RHF results + ------------------ + + Total SCF energy = -593.039880945313 + One-electron energy = -811.936441899450 + Two-electron energy = 219.476654645318 + Nuclear repulsion energy = -0.580093691181 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5800936911812509 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.70538379 -0.09662637 0.05523506 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 25.3266596041 -3.4693500377 1.9832034458 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.332982 -0.182597 0.104379 -0.004176 -0.000257 -0.000234 + + Bq nuclear interaction energy = -0.5800936911812509 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.70415758 -0.10278940 0.07411634 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 25.2826327884 -3.6906322908 2.6611320797 + + + + Forming initial guess at 85.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5800023811952770 + + Starting SCF solution at 85.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5800023811952770 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5800023811952770 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5800023811952770 + + + Final RHF results + ------------------ + + Total SCF energy = -593.039876255009 + One-electron energy = -811.936525695450 + Two-electron energy = 219.476651821637 + Nuclear repulsion energy = -0.580002381195 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5800023811952770 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.70415758 -0.10278940 0.07411634 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 25.2826327884 -3.6906322908 2.6611320797 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.330665 -0.194244 0.140060 -0.004173 -0.000324 -0.000235 + + Bq nuclear interaction energy = -0.5800023811952770 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.69898413 -0.10840651 0.09346803 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 25.0968809971 -3.8923135446 3.3559505039 + + + + Forming initial guess at 85.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5793182762002960 + + Starting SCF solution at 85.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5793182762002960 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5793182762002960 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5793182762002960 + + + Final RHF results + ------------------ + + Total SCF energy = -593.039840350197 + One-electron energy = -811.937171531168 + Two-electron energy = 219.476649457171 + Nuclear repulsion energy = -0.579318276200 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5793182762002960 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.69898413 -0.10840651 0.09346803 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 25.0968809971 -3.8923135446 3.3559505039 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.320888 -0.204859 0.176629 -0.004170 -0.000392 -0.000240 + + Bq nuclear interaction energy = -0.5793182762002960 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.69017527 -0.11353522 0.11328583 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 24.7806006180 -4.0764586482 4.0675043056 + + + + Forming initial guess at 85.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5780921421257801 + + Starting SCF solution at 85.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5780921421257801 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5780921421257801 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5780921421257801 + + + Final RHF results + ------------------ + + Total SCF energy = -593.039775906047 + One-electron energy = -811.938331220759 + Two-electron energy = 219.476647456838 + Nuclear repulsion energy = -0.578092142126 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5780921421257801 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.69017527 -0.11353522 0.11328583 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 24.7806006180 -4.0764586482 4.0675043056 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.304242 -0.214550 0.214079 -0.004170 -0.000461 -0.000247 + + Bq nuclear interaction energy = -0.5780921421257801 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.67810985 -0.11823768 0.13354740 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 24.3473944985 -4.2452996264 4.7949919193 + + + + Forming initial guess at 85.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5763836683434151 + + Starting SCF solution at 85.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5763836683434151 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5763836683434151 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5763836683434151 + + + Final RHF results + ------------------ + + Total SCF energy = -593.039686068105 + One-electron energy = -811.939948110493 + Two-electron energy = 219.476645710731 + Nuclear repulsion energy = -0.576383668343 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5763836683434151 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.67810985 -0.11823768 0.13354740 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 24.3473944985 -4.2452996264 4.7949919193 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.281442 -0.223437 0.252368 -0.004170 -0.000530 -0.000257 + + Bq nuclear interaction energy = -0.5763836683434151 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.66319786 -0.12257572 0.15421642 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 23.8119823596 -4.4010560497 5.5371086178 + + + + Forming initial guess at 86.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5742559838538439 + + Starting SCF solution at 86.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5742559838538439 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5742559838538439 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5742559838538439 + + + Final RHF results + ------------------ + + Total SCF energy = -593.039574162974 + One-electron energy = -811.941962290359 + Two-electron energy = 219.476644111240 + Nuclear repulsion energy = -0.574255983854 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5742559838538439 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.66319786 -0.12257572 0.15421642 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 23.8119823596 -4.4010560497 5.5371086178 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.253262 -0.231635 0.291427 -0.004173 -0.000598 -0.000269 + + Bq nuclear interaction energy = -0.5742559838538439 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.64584914 -0.12660702 0.17524719 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 23.1890801885 -4.5457988134 6.2922143792 + + + + Forming initial guess at 86.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5717711008321331 + + Starting SCF solution at 86.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5717711008321331 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5717711008321331 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5717711008321331 + + + Final RHF results + ------------------ + + Total SCF energy = -593.039443457933 + One-electron energy = -811.944314923229 + Two-electron energy = 219.476642566129 + Nuclear repulsion energy = -0.571771100832 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5717711008321331 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.64584914 -0.12660702 0.17524719 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 23.1890801885 -4.5457988134 6.2922143792 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.220478 -0.239253 0.331169 -0.004177 -0.000664 -0.000283 + + Bq nuclear interaction energy = -0.5717711008321331 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.62645046 -0.13038272 0.19658901 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 22.4925746338 -4.6813646189 7.0584877756 + + + + Forming initial guess at 86.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5689866841150892 + + Starting SCF solution at 86.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5689866841150892 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5689866841150892 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5689866841150892 + + + Final RHF results + ------------------ + + Total SCF energy = -593.039296990657 + One-electron energy = -811.946951311824 + Two-electron energy = 219.476641005282 + Nuclear repulsion energy = -0.568986684115 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5689866841150892 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.62645046 -0.13038272 0.19658901 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 22.4925746338 -4.6813646189 7.0584877756 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.183820 -0.246388 0.371499 -0.004183 -0.000730 -0.000299 + + Bq nuclear interaction energy = -0.5689866841150892 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.60535136 -0.13394636 0.21818943 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 21.7350156201 -4.8093164526 7.8340464423 + + + + Forming initial guess at 87.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5659540857083032 + + Starting SCF solution at 87.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5659540857083032 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5659540857083032 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5659540857083032 + + + Final RHF results + ------------------ + + Total SCF energy = -593.039137465590 + One-electron energy = -811.949822762918 + Two-electron energy = 219.476639383037 + Nuclear repulsion energy = -0.565954085708 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5659540857083032 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.60535136 -0.13394636 0.21818943 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 21.7350156201 -4.8093164526 7.8340464423 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.143948 -0.253122 0.412318 -0.004190 -0.000792 -0.000315 + + Bq nuclear interaction energy = -0.5659540857083032 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.58285759 -0.13733372 0.23999662 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 20.9273817421 -4.9309388364 8.6170290979 + + + + Forming initial guess at 87.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5627177820210632 + + Starting SCF solution at 87.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5627177820210632 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5627177820210632 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5627177820210632 + + + Final RHF results + ------------------ + + Total SCF energy = -593.038967224472 + One-electron energy = -811.952887118866 + Two-electron energy = 219.476637676416 + Nuclear repulsion energy = -0.562717782021 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5627177820210632 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.58285759 -0.13733372 0.23999662 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 20.9273817421 -4.9309388364 8.6170290979 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.101441 -0.259523 0.453528 -0.004199 -0.000853 -0.000332 + + Bq nuclear interaction energy = -0.5627177820210632 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.55923020 -0.14057330 0.26196063 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 20.0790448320 -5.0472551778 9.4056425590 + + + + Forming initial guess at 87.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5593152790768761 + + Starting SCF solution at 87.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5593152790768761 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5593152790768761 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5593152790768761 + + + Final RHF results + ------------------ + + Total SCF energy = -593.038788241336 + One-electron energy = -811.956108844157 + Two-electron energy = 219.476635881898 + Nuclear repulsion energy = -0.559315279077 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5593152790768761 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.55923020 -0.14057330 0.26196063 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 20.0790448320 -5.0472551778 9.4056425590 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.056792 -0.265645 0.495034 -0.004210 -0.000910 -0.000350 + + Bq nuclear interaction energy = -0.5593152790768761 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.53468795 -0.14368712 0.28403396 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 19.1978605046 -5.1590563915 10.1981806379 + + + + Forming initial guess at 87.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5557774741170398 + + Starting SCF solution at 87.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5557774741170398 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5557774741170398 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5557774741170398 + + + Final RHF results + ------------------ + + Total SCF energy = -593.038602141777 + One-electron energy = -811.959458679193 + Two-electron energy = 219.476634011533 + Nuclear repulsion energy = -0.555777474117 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5557774741170398 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.53468795 -0.14368712 0.28403396 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 19.1978605046 -5.1590563915 10.1981806379 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.010414 -0.271529 0.536746 -0.004222 -0.000965 -0.000367 + + Bq nuclear interaction energy = -0.5557774741170398 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.50941180 -0.14669164 0.30617145 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 18.2903256794 -5.2669330854 10.9930226038 + + + + Forming initial guess at 87.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5521295731100968 + + Starting SCF solution at 88.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5521295731100968 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5521295731100968 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5521295731100968 + + + Final RHF results + ------------------ + + Total SCF energy = -593.038410251388 + One-electron energy = -811.962912767183 + Two-electron energy = 219.476632088905 + Nuclear repulsion energy = -0.552129573110 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5521295731100968 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.50941180 -0.14669164 0.30617145 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 18.2903256794 -5.2669330854 10.9930226038 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.962649 -0.277207 0.578580 -0.004236 -0.001015 -0.000385 + + Bq nuclear interaction energy = -0.5521295731100968 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.48354996 -0.14959859 0.32832991 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 17.3617617161 -5.3713064822 11.7886176442 + + + + Forming initial guess at 88.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5483920784889853 + + Starting SCF solution at 88.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5483920784889853 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5483920784889853 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5483920784889853 + + + Final RHF results + ------------------ + + Total SCF energy = -593.038213647824 + One-electron energy = -811.966451715100 + Two-electron energy = 219.476630145765 + Nuclear repulsion energy = -0.548392078489 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5483920784889853 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.48354996 -0.14959859 0.32832991 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 17.3617617161 -5.3713064822 11.7886176442 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.913777 -0.282700 0.620454 -0.004250 -0.001063 -0.000402 + + Bq nuclear interaction energy = -0.5483920784889853 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.45722299 -0.15241574 0.35046742 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 16.4164971470 -5.4724555674 12.5834604579 + + + + Forming initial guess at 88.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5445814313971904 + + Starting SCF solution at 88.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5445814313971904 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5445814313971904 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5445814313971904 + + + Final RHF results + ------------------ + + Total SCF energy = -593.038013194803 + One-electron energy = -811.970059982702 + Two-electron energy = 219.476628219297 + Nuclear repulsion energy = -0.544581431397 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5445814313971904 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.45722299 -0.15241574 0.35046742 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 16.4164971470 -5.4724555674 12.5834604579 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.864026 -0.288024 0.662287 -0.004266 -0.001106 -0.000418 + + Bq nuclear interaction energy = -0.5445814313971904 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.43052847 -0.15514751 0.37254249 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 15.4580357755 -5.5705394429 13.3760614405 + + + + Forming initial guess at 88.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5407106224441824 + + Starting SCF solution at 88.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5407106224441824 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5407106224441824 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5407106224441824 + + + Final RHF results + ------------------ + + Total SCF energy = -593.037809574284 + One-electron energy = -811.973725301668 + Two-electron energy = 219.476626349828 + Nuclear repulsion energy = -0.540710622444 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5407106224441824 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.43052847 -0.15514751 0.37254249 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 15.4580357755 -5.5705394429 13.3760614405 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.813581 -0.293186 0.704003 -0.004282 -0.001146 -0.000434 + + Bq nuclear interaction energy = -0.5407106224441824 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.40354510 -0.15779550 0.39451317 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 14.4892035363 -5.6656147448 14.1649138351 + + + + Forming initial guess at 89.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5367899883878129 + + Starting SCF solution at 89.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5367899883878129 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5367899883878129 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5367899883878129 + + + Final RHF results + ------------------ + + Total SCF energy = -593.037603328491 + One-electron energy = -811.977437919520 + Two-electron energy = 219.476624579417 + Nuclear repulsion energy = -0.536789988388 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5367899883878129 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.40354510 -0.15779550 0.39451317 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 14.4892035363 -5.6656147448 14.1649138351 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.762590 -0.298190 0.745522 -0.004299 -0.001182 -0.000450 + + Bq nuclear interaction energy = -0.5367899883878129 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.37633616 -0.16035877 0.41633603 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 13.5122723690 -5.7576485335 14.9484591731 + + + + Forming initial guess at 89.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5328276603992730 + + Starting SCF solution at 89.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5328276603992730 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5328276603992730 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5328276603992730 + + + Final RHF results + ------------------ + + Total SCF energy = -593.037394883547 + One-electron energy = -811.981190173789 + Two-electron energy = 219.476622950642 + Nuclear repulsion energy = -0.532827660399 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5328276603992730 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.37633616 -0.16035877 0.41633603 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 13.5122723690 -5.7576485335 14.9484591731 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.711172 -0.303034 0.786761 -0.004317 -0.001214 -0.000465 + + Bq nuclear interaction energy = -0.5328276603992730 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.34895234 -0.16283417 0.43796525 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 12.5290619206 -5.8465271348 15.7250518376 + + + + Forming initial guess at 89.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5288300554905974 + + Starting SCF solution at 89.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5288300554905974 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5288300554905974 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5288300554905974 + + + Final RHF results + ------------------ + + Total SCF energy = -593.037184575343 + One-electron energy = -811.984976025559 + Two-electron energy = 219.476621505707 + Nuclear repulsion energy = -0.528830055491 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5288300554905974 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.34895234 -0.16283417 0.43796525 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 12.5290619206 -5.8465271348 15.7250518376 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.659424 -0.307712 0.827634 -0.004335 -0.001242 -0.000479 + + Bq nuclear interaction energy = -0.5288300554905974 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.32143399 -0.16521642 0.45935156 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 11.5410212412 -5.9320615661 16.4929231809 + + + + Forming initial guess at 89.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5248021069720683 + + Starting SCF solution at 89.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5248021069720683 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5248021069720683 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5248021069720683 + + + Final RHF results + ------------------ + + Total SCF energy = -593.036972661749 + One-electron energy = -811.988790840691 + Two-electron energy = 219.476620285914 + Nuclear repulsion energy = -0.524802106972 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5248021069720683 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.32143399 -0.16521642 0.45935156 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 11.5410212412 -5.9320615661 16.4929231809 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.607422 -0.312214 0.868049 -0.004353 -0.001266 -0.000492 + + Bq nuclear interaction energy = -0.5248021069720683 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.29381294 -0.16749825 0.48044130 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 10.5492928958 -6.0139901745 17.2501456348 + + + + Forming initial guess at 90.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5207474817507238 + + Starting SCF solution at 90.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5207474817507238 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5207474817507238 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5207474817507238 + + + Final RHF results + ------------------ + + Total SCF energy = -593.036759334046 + One-electron energy = -811.992631183775 + Two-electron energy = 219.476619331480 + Nuclear repulsion energy = -0.520747481751 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5207474817507238 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.29381294 -0.16749825 0.48044130 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 10.5492928958 -6.0139901745 17.2501456348 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.555226 -0.316526 0.907902 -0.004372 -0.001285 -0.000505 + + Bq nuclear interaction energy = -0.5207474817507238 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.26611383 -0.16967035 0.50117534 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 9.5547620857 -6.0919790379 17.9945972736 + + + + Forming initial guess at 90.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5166688762489882 + + Starting SCF solution at 90.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5166688762489882 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5166688762489882 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5166688762489882 + + + Final RHF results + ------------------ + + Total SCF energy = -593.036544732494 + One-electron energy = -811.996494537268 + Two-electron energy = 219.476618681023 + Nuclear repulsion energy = -0.516668876249 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5166688762489882 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.26611383 -0.16967035 0.50117534 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 9.5547620857 -6.0919790379 17.9945972736 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.502882 -0.320630 0.947084 -0.004390 -0.001300 -0.000517 + + Bq nuclear interaction energy = -0.5166688762489882 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.23835517 -0.17172138 0.52148824 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 8.5580930751 -6.1656207045 18.7239276064 + + + + Forming initial guess at 90.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5125681200842345 + + Starting SCF solution at 90.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5125681200842345 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5125681200842345 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5125681200842345 + + + Final RHF results + ------------------ + + Total SCF energy = -593.036328951780 + One-electron energy = -812.000379203025 + Two-electron energy = 219.476618371330 + Nuclear repulsion energy = -0.512568120084 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5125681200842345 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.23835517 -0.17172138 0.52148824 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 8.5580930751 -6.1656207045 18.7239276064 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.450426 -0.324506 0.985470 -0.004408 -0.001311 -0.000528 + + Bq nuclear interaction energy = -0.5125681200842345 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.21055002 -0.17363787 0.54130727 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 7.5597549741 -6.2344318619 19.4355257988 + + + + Forming initial guess at 91.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5084461545729160 + + Starting SCF solution at 91.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5084461545729160 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5084461545729160 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5084461545729160 + + + Final RHF results + ------------------ + + Total SCF energy = -593.036112039958 + One-electron energy = -812.004284322896 + Two-electron energy = 219.476618437511 + Nuclear repulsion energy = -0.508446154573 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5084461545729160 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.21055002 -0.17363787 0.54130727 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 7.5597549741 -6.2344318619 19.4355257988 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.397882 -0.328128 1.022922 -0.004426 -0.001317 -0.000538 + + Bq nuclear interaction energy = -0.5084461545729160 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.18270649 -0.17540417 0.56055170 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 6.5600386870 -6.2978505863 20.1264931042 + + + + Forming initial guess at 91.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5043030806116484 + + Starting SCF solution at 91.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5043030806116484 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5043030806116484 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5043030806116484 + + + Final RHF results + ------------------ + + Total SCF energy = -593.035894000931 + One-electron energy = -812.008209832820 + Two-electron energy = 219.476618912500 + Nuclear repulsion energy = -0.504303080612 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5043030806116484 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.18270649 -0.17540417 0.56055170 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 6.5600386870 -6.2978505863 20.1264931042 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.345265 -0.331466 1.059289 -0.004444 -0.001318 -0.000547 + + Bq nuclear interaction energy = -0.5043030806116484 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.15482798 -0.17700238 0.57913219 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 5.5590667583 -6.3552339384 20.7936219957 + + + + Forming initial guess at 91.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5001382514483208 + + Starting SCF solution at 91.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5001382514483208 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5001382514483208 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5001382514483208 + + + Final RHF results + ------------------ + + Total SCF energy = -593.035674799351 + One-electron energy = -812.012156374776 + Two-electron energy = 219.476619826873 + Nuclear repulsion energy = -0.500138251448 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5001382514483208 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.15482798 -0.17700238 0.57913219 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 5.5590667583 -6.3552339384 20.7936219957 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.292582 -0.334486 1.094401 -0.004462 -0.001315 -0.000556 + + Bq nuclear interaction energy = -0.5001382514483208 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.12691335 -0.17841230 0.59695052 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 4.5567977092 -6.4058567991 21.4333852563 + + + + Forming initial guess at 91.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4959501987094990 + + Starting SCF solution at 91.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4959501987094990 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4959501987094990 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4959501987094990 + + + Final RHF results + ------------------ + + Total SCF energy = -593.035454356717 + One-electron energy = -812.016125366581 + Two-electron energy = 219.476621208573 + Nuclear repulsion energy = -0.495950198709 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4959501987094990 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.12691335 -0.17841230 0.59695052 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 4.5567977092 -6.4058567991 21.4333852563 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.239831 -0.337150 1.128073 -0.004479 -0.001307 -0.000564 + + Bq nuclear interaction energy = -0.4959501987094990 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.09895689 -0.17961147 0.61389961 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 3.5530266913 -6.4489129649 22.0419390429 + + + + Forming initial guess at 92.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4917365721053837 + + Starting SCF solution at 92.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4917365721053837 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4917365721053837 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4917365721053837 + + + Final RHF results + ------------------ + + Total SCF energy = -593.035232548289 + One-electron energy = -812.020119058670 + Two-electron energy = 219.476623082486 + Nuclear repulsion energy = -0.491736572105 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4917365721053837 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.09895689 -0.17961147 0.61389961 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 3.5530266913 -6.4489129649 22.0419390429 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.187001 -0.339416 1.160102 -0.004495 -0.001294 -0.000571 + + Bq nuclear interaction energy = -0.4917365721053837 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.07094831 -0.18057532 0.62986421 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 2.5473844858 -6.4835197747 22.6151446288 + + + + Forming initial guess at 92.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4874941101854815 + + Starting SCF solution at 92.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4874941101854815 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4874941101854815 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4874941101854815 + + + Final RHF results + ------------------ + + Total SCF energy = -593.035009201493 + One-electron energy = -812.024140561250 + Two-electron energy = 219.476625469942 + Nuclear repulsion energy = -0.487494110185 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4874941101854815 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.07094831 -0.18057532 0.62986421 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 2.5473844858 -6.4835197747 22.6151446288 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.134073 -0.341238 1.190271 -0.004511 -0.001275 -0.000577 + + Bq nuclear interaction energy = -0.4874941101854815 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.04287275 -0.18127739 0.64472209 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.5393372681 -6.5087274632 23.1486136168 + + + + Forming initial guess at 92.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4832186026784659 + + Starting SCF solution at 92.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4832186026784659 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4832186026784659 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4832186026784659 + + + Final RHF results + ------------------ + + Total SCF energy = -593.034784093997 + One-electron energy = -812.028193879396 + Two-electron energy = 219.476628388078 + Nuclear repulsion energy = -0.483218602678 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4832186026784659 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.04287275 -0.18127739 0.64472209 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.5393372681 -6.5087274632 23.1486136168 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.081018 -0.342565 1.218348 -0.004526 -0.001251 -0.000583 + + Bq nuclear interaction energy = -0.4832186026784659 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.01471085 -0.18168979 0.65834611 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.5281898764 -6.5235345859 23.6377812532 + + + + Forming initial guess at 92.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4789049228078195 + + Starting SCF solution at 92.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4789049228078195 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4789049228078195 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4789049228078195 + + + Final RHF results + ------------------ + + Total SCF energy = -593.034556955446 + One-electron energy = -812.032283881897 + Two-electron energy = 219.476631849259 + Nuclear repulsion energy = -0.478904922808 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4789049228078195 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.01471085 -0.18168979 0.65834611 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.5281898764 -6.5235345859 23.6377812532 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.027799 -0.343344 1.244094 -0.004540 -0.001221 -0.000587 + + Bq nuclear interaction energy = -0.4789049228078195 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.01356098 -0.18178382 0.67060714 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.4869042737 -6.5269105033 24.0780109555 + + + + Forming initial guess at 93.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4745469643952609 + + Starting SCF solution at 93.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4745469643952609 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4745469643952609 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4745469643952609 + + + Final RHF results + ------------------ + + Total SCF energy = -593.034327464129 + One-electron energy = -812.036416359997 + Two-electron energy = 219.476635860264 + Nuclear repulsion energy = -0.474546964395 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4745469643952609 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.01356098 -0.18178382 0.67060714 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.4869042737 -6.5269105033 24.0780109555 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.025627 -0.343522 1.267264 -0.004554 -0.001186 -0.000591 + + Bq nuclear interaction energy = -0.4745469643952609 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.04196998 -0.18153079 0.68137784 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -1.5069234439 -6.5178255081 24.4647307887 + + + + Forming initial guess at 93.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4701378039205415 + + Starting SCF solution at 93.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4701378039205415 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4701378039205415 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4701378039205415 + + + Final RHF results + ------------------ + + Total SCF energy = -593.034095255646 + One-electron energy = -812.040597873154 + Two-electron energy = 219.476640421428 + Nuclear repulsion energy = -0.470137803921 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4701378039205415 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.04196998 -0.18153079 0.68137784 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -1.5069234439 -6.5178255081 24.4647307887 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.079312 -0.343043 1.287617 -0.004567 -0.001144 -0.000593 + + Bq nuclear interaction energy = -0.4701378039205415 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.07054615 -0.18090310 0.69053729 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -2.5329450706 -6.4952883742 24.7935988500 + + + + Forming initial guess at 93.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4656699615248920 + + Starting SCF solution at 93.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4656699615248920 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4656699615248920 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4656699615248920 + + + Final RHF results + ------------------ + + Total SCF energy = -593.033859936588 + One-electron energy = -812.044835501399 + Two-electron energy = 219.476645526336 + Nuclear repulsion energy = -0.465669961525 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4656699615248920 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.07054615 -0.18090310 0.69053729 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -2.5329450706 -6.4952883742 24.7935988500 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.133313 -0.341857 1.304926 -0.004579 -0.001096 -0.000595 + + Bq nuclear interaction energy = -0.4656699615248920 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.09932096 -0.17987543 0.69797615 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -3.5660985198 -6.4583901463 25.0606898876 + + + + Forming initial guess at 93.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4611356163251364 + + Starting SCF solution at 93.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4611356163251364 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4611356163251364 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4611356163251364 + + + Final RHF results + ------------------ + + Total SCF energy = -593.033621095886 + One-electron energy = -812.049136640384 + Two-electron energy = 219.476651160822 + Nuclear repulsion energy = -0.461135616325 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4611356163251364 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.09932096 -0.17987543 0.69797615 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -3.5660985198 -6.4583901463 25.0606898876 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.187689 -0.339915 1.318984 -0.004590 -0.001042 -0.000595 + + Bq nuclear interaction energy = -0.4611356163251364 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.12832555 -0.17842608 0.70360216 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -4.6075024930 -6.4063517735 25.2626903586 + + + + Forming initial guess at 94.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4565269104674707 + + Starting SCF solution at 94.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4565269104674707 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4565269104674707 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4565269104674707 + + + Final RHF results + ------------------ + + Total SCF energy = -593.033378320912 + One-electron energy = -812.053508713552 + Two-electron energy = 219.476657303108 + Nuclear repulsion energy = -0.456526910467 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4565269104674707 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.12832555 -0.17842608 0.70360216 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -4.6075024930 -6.4063517735 25.2626903586 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.242500 -0.337176 1.329615 -0.004600 -0.000982 -0.000595 + + Bq nuclear interaction energy = -0.4565269104674707 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.15758866 -0.17653833 0.70734524 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -5.6581884567 -6.3385721653 25.3970848338 + + + + Forming initial guess at 94.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4518364971587677 + + Starting SCF solution at 94.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4518364971587677 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4518364971587677 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4518364971587677 + + + Final RHF results + ------------------ + + Total SCF energy = -593.033131226208 + One-electron energy = -812.057958652393 + Two-electron energy = 219.476663923344 + Nuclear repulsion energy = -0.451836497159 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4518364971587677 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.15758866 -0.17653833 0.70734524 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -5.6581884567 -6.3385721653 25.3970848338 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.297799 -0.333609 1.336689 -0.004610 -0.000915 -0.000592 + + Bq nuclear interaction energy = -0.4518364971587677 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.18713416 -0.17420160 0.70916197 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -6.7190134264 -6.2546725339 25.4623142842 + + + + Forming initial guess at 94.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4470581732371404 + + Starting SCF solution at 94.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4470581732371404 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4470581732371404 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4470581732371404 + + + Final RHF results + ------------------ + + Total SCF energy = -593.032879486843 + One-electron energy = -812.062492298521 + Two-electron energy = 219.476670984916 + Nuclear repulsion energy = -0.447058173237 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4470581732371404 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.18713416 -0.17420160 0.70916197 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -6.7190134264 -6.2546725339 25.4623142842 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.353632 -0.329193 1.340122 -0.004619 -0.000843 -0.000589 + + Bq nuclear interaction energy = -0.4470581732371404 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.21697847 -0.17141257 0.70903868 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -7.7905671346 -6.1545329399 25.4578875208 + + + + Forming initial guess at 94.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4421873827524375 + + Starting SCF solution at 94.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4421873827524375 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4421873827524375 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4421873827524375 + + + Final RHF results + ------------------ + + Total SCF energy = -593.032622864863 + One-electron energy = -812.067113926752 + Two-electron energy = 219.476678444641 + Nuclear repulsion energy = -0.442187382752 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4421873827524375 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.21697847 -0.17141257 0.70903868 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -7.7905671346 -6.1545329399 25.4578875208 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.410030 -0.323923 1.339889 -0.004627 -0.000764 -0.000584 + + Bq nuclear interaction energy = -0.4421873827524375 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.24712798 -0.16817581 0.70699282 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -8.8730790023 -6.0383177512 25.3844313885 + + + + Forming initial guess at 94.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4372217048893651 + + Starting SCF solution at 94.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4372217048893651 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4372217048893651 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4372217048893651 + + + Final RHF results + ------------------ + + Total SCF energy = -593.032361234910 + One-electron energy = -812.071825784293 + Two-electron energy = 219.476686254272 + Nuclear repulsion energy = -0.437221704889 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4372217048893651 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.24712798 -0.16817581 0.70699282 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -8.8730790023 -6.0383177512 25.3844313885 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.467004 -0.317806 1.336023 -0.004633 -0.000680 -0.000577 + + Bq nuclear interaction energy = -0.4372217048893651 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.27757657 -0.16450417 0.70307249 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -9.9663294219 -5.9064884395 25.2436728571 + + + + Forming initial guess at 95.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4321614867562129 + + Starting SCF solution at 95.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4321614867562129 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4321614867562129 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4321614867562129 + + + Final RHF results + ------------------ + + Total SCF energy = -593.032094617422 + One-electron energy = -812.076627492725 + Two-electron energy = 219.476694362060 + Nuclear repulsion energy = -0.432161486756 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4321614867562129 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.27757657 -0.16450417 0.70307249 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -9.9663294219 -5.9064884395 25.2436728571 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.524544 -0.310868 1.328614 -0.004639 -0.000591 -0.000569 + + Bq nuclear interaction energy = -0.4321614867562129 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.30830333 -0.16041881 0.69735410 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -11.0695673268 -5.7598042969 25.0383553223 + + + + Forming initial guess at 95.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4270104671211959 + + Starting SCF solution at 95.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4270104671211959 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4270104671211959 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4270104671211959 + + + Final RHF results + ------------------ + + Total SCF energy = -593.031823211452 + One-electron energy = -812.081515458415 + Two-electron energy = 219.476702714085 + Nuclear repulsion energy = -0.427010467121 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4270104671211959 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.30830333 -0.16041881 0.69735410 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -11.0695673268 -5.7598042969 25.0383553223 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.582609 -0.303148 1.317808 -0.004644 -0.000497 -0.000559 + + Bq nuclear interaction energy = -0.4270104671211959 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.33927036 -0.15594893 0.68993852 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -12.1814324301 -5.5993140967 24.7721004334 + + + + Forming initial guess at 95.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4217759409795453 + + Starting SCF solution at 95.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4217759409795453 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4217759409795453 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4217759409795453 + + + Final RHF results + ------------------ + + Total SCF energy = -593.031547403268 + One-electron energy = -812.086482717726 + Two-electron energy = 219.476711255438 + Nuclear repulsion energy = -0.421775940980 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4217759409795453 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.33927036 -0.15594893 0.68993852 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -12.1814324301 -5.5993140967 24.7721004334 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.641128 -0.294701 1.303795 -0.004647 -0.000399 -0.000546 + + Bq nuclear interaction energy = -0.4217759409795453 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.37042063 -0.15113145 0.68094621 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -13.2998762663 -5.4263436347 24.4492333523 + + + + Forming initial guess at 96.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4164693633811160 + + Starting SCF solution at 96.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4164693633811160 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4164693633811160 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4164693633811160 + + + Final RHF results + ------------------ + + Total SCF energy = -593.031267798047 + One-electron energy = -812.091518365236 + Two-electron energy = 219.476719930570 + Nuclear repulsion energy = -0.416469363381 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4164693633811160 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.37042063 -0.15113145 0.68094621 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -13.2998762663 -5.4263436347 24.4492333523 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.699993 -0.285597 1.286802 -0.004649 -0.000298 -0.000533 + + Bq nuclear interaction energy = -0.4164693633811160 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.40167541 -0.14601073 0.67051192 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -14.4220726113 -5.2424852611 24.0745922662 + + + + Forming initial guess at 96.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4111066831460420 + + Starting SCF solution at 96.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4111066831460420 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4111066831460420 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4111066831460420 + + + Final RHF results + ------------------ + + Total SCF energy = -593.030985237422 + One-electron energy = -812.096607237794 + Two-electron energy = 219.476728683518 + Nuclear repulsion energy = -0.411106683146 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4111066831460420 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.40167541 -0.14601073 0.67051192 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -14.4220726113 -5.2424852611 24.0745922662 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.759056 -0.275920 1.267084 -0.004649 -0.000195 -0.000517 + + Bq nuclear interaction energy = -0.4111066831460420 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.43293118 -0.14063849 0.65877950 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -15.5443047594 -5.0495960278 23.6533422308 + + + + Forming initial guess at 96.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4057087939923718 + + Starting SCF solution at 96.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4057087939923718 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4057087939923718 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4057087939923718 + + + Final RHF results + ------------------ + + Total SCF energy = -593.030700823282 + One-electron energy = -812.101729485803 + Two-electron energy = 219.476737456514 + Nuclear repulsion energy = -0.405708793992 + + Time for solution = 0.1s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4057087939923718 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.43293118 -0.14063849 0.65877950 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -15.5443047594 -5.0495960278 23.6533422308 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.818121 -0.265768 1.244913 -0.004648 -0.000090 -0.000499 + + Bq nuclear interaction energy = -0.4057087939923718 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.46405547 -0.13507418 0.64589730 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -16.6618158067 -4.8498105872 23.1908094453 + + + + Forming initial guess at 96.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4003022156487878 + + Starting SCF solution at 96.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4003022156487878 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4003022156487878 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4003022156487878 + + + Final RHF results + ------------------ + + Total SCF energy = -593.030415953635 + One-electron energy = -812.106859925989 + Two-electron energy = 219.476746188004 + Nuclear repulsion energy = -0.400302215649 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4003022156487878 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.46405547 -0.13507418 0.64589730 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -16.6618158067 -4.8498105872 23.1908094453 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.876938 -0.255253 1.220569 -0.004646 0.000016 -0.000480 + + Bq nuclear interaction energy = -0.4003022156487878 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.49488123 -0.12938590 0.63201439 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -17.7686084520 -4.6455739380 22.6923463610 + + + + Forming initial guess at 97.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3949200272599637 + + Starting SCF solution at 97.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3949200272599637 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3949200272599637 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3949200272599637 + + + Final RHF results + ------------------ + + Total SCF energy = -593.030132371804 + One-electron energy = -812.111967153471 + Two-electron energy = 219.476754808927 + Nuclear repulsion energy = -0.394920027260 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3949200272599637 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.49488123 -0.12938590 0.63201439 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -17.7686084520 -4.6455739380 22.6923463610 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.935190 -0.244504 1.194334 -0.004642 0.000121 -0.000459 + + Bq nuclear interaction energy = -0.3949200272599637 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.52519963 -0.12365193 0.61727778 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -18.8571843721 -4.4396971444 22.1632315299 + + + + Forming initial guess at 97.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3896028844130841 + + Starting SCF solution at 97.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3896028844130841 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3896028844130841 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3896028844130841 + + + Final RHF results + ------------------ + + Total SCF energy = -593.029852220119 + One-electron energy = -812.117012574665 + Two-electron energy = 219.476763238959 + Nuclear repulsion energy = -0.389602884413 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3896028844130841 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.52519963 -0.12365193 0.61727778 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -18.8571843721 -4.4396971444 22.1632315299 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.992483 -0.233668 1.166486 -0.004637 0.000225 -0.000436 + + Bq nuclear interaction energy = -0.3896028844130841 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.55475102 -0.11796298 0.60183056 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -19.9182208164 -4.2354363316 21.6086020313 + + + + Forming initial guess at 97.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3844005709712293 + + Starting SCF solution at 97.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3844005709712293 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3844005709712293 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3844005709712293 + + + Final RHF results + ------------------ + + Total SCF energy = -593.029578121748 + One-electron energy = -812.121948931756 + Two-electron energy = 219.476771380980 + Nuclear repulsion energy = -0.384400570971 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3844005709712293 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.55475102 -0.11796298 0.60183056 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -19.9182208164 -4.2354363316 21.6086020313 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.048327 -0.222918 1.137295 -0.004630 0.000326 -0.000412 + + Bq nuclear interaction energy = -0.3844005709712293 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.58321454 -0.11242483 0.58581065 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -20.9401979049 -4.0365904647 21.0334104215 + + + + Forming initial guess at 97.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3793736489259258 + + Starting SCF solution at 97.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3793736489259258 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3793736489259258 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3793736489259258 + + + Final RHF results + ------------------ + + Total SCF energy = -593.029313267697 + One-electron energy = -812.126718733991 + Two-electron energy = 219.476779115220 + Nuclear repulsion energy = -0.379373648926 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3793736489259258 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.58321454 -0.11242483 0.58581065 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -20.9401979049 -4.0365904647 21.0334104215 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.102116 -0.212452 1.107022 -0.004622 0.000424 -0.000387 + + Bq nuclear interaction energy = -0.3793736489259258 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.61019754 -0.10716134 0.56934996 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -21.9090166786 -3.8476057389 20.4423930327 + + + + Forming initial guess at 97.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3745951539307266 + + Starting SCF solution at 97.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3745951539307266 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3745951539307266 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3745951539307266 + + + Final RHF results + ------------------ + + Total SCF energy = -593.029061506181 + One-electron energy = -812.131252647280 + Two-electron energy = 219.476786295030 + Nuclear repulsion energy = -0.374595153931 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3745951539307266 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.61019754 -0.10716134 0.56934996 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -21.9090166786 -3.8476057389 20.4423930327 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.153106 -0.202506 1.075915 -0.004613 0.000516 -0.000361 + + Bq nuclear interaction energy = -0.3745951539307266 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.63522689 -0.10231677 0.55257334 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -22.8076904601 -3.6736625566 19.8400318394 + + + + Forming initial guess at 98.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3701519465265554 + + Starting SCF solution at 98.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3701519465265554 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3701519465265554 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3701519465265554 + + + Final RHF results + ------------------ + + Total SCF energy = -593.028827413915 + One-electron energy = -812.135468210952 + Two-electron energy = 219.476792743564 + Nuclear repulsion energy = -0.370151946527 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3701519465265554 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.63522689 -0.10231677 0.55257334 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -22.8076904601 -3.6736625566 19.8400318394 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.200405 -0.193351 1.044212 -0.004603 0.000602 -0.000334 + + Bq nuclear interaction energy = -0.3701519465265554 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.65774640 -0.09805669 0.53559671 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -23.6162490023 -3.5207052903 19.2304893831 + + + + Forming initial guess at 98.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3661449362091230 + + Starting SCF solution at 98.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3661449362091230 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3661449362091230 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3661449362091230 + + + Final RHF results + ------------------ + + Total SCF energy = -593.028616307834 + One-electron energy = -812.139269628444 + Two-electron energy = 219.476798256819 + Nuclear repulsion energy = -0.366144936209 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3661449362091230 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.65774640 -0.09805669 0.53559671 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -23.6162490023 -3.5207052903 19.2304893831 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.242960 -0.185300 1.012131 -0.004592 0.000680 -0.000307 + + Bq nuclear interaction energy = -0.3661449362091230 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.67712561 -0.09456560 0.51852401 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -24.3120552891 -3.3953583671 18.6174975384 + + + + Forming initial guess at 98.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3626872674036705 + + Starting SCF solution at 98.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3626872674036705 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3626872674036705 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3626872674036705 + + + Final RHF results + ------------------ + + Total SCF energy = -593.028434149416 + One-electron energy = -812.142549496604 + Two-electron energy = 219.476802614592 + Nuclear repulsion energy = -0.362687267404 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3626872674036705 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.67712561 -0.09456560 0.51852401 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -24.3120552891 -3.3953583671 18.6174975384 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.279582 -0.178703 0.979868 -0.004581 0.000748 -0.000280 + + Bq nuclear interaction energy = -0.3626872674036705 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.69268644 -0.09203963 0.50144255 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -24.8707639142 -3.3046639408 18.0041914924 + + + + Forming initial guess at 99.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3598993648156726 + + Starting SCF solution at 99.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3598993648156726 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3598993648156726 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3598993648156726 + + + Final RHF results + ------------------ + + Total SCF energy = -593.028287283276 + One-electron energy = -812.145193521367 + Two-electron energy = 219.476805602907 + Nuclear repulsion energy = -0.359899364816 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3598993648156726 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.69268644 -0.09203963 0.50144255 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -24.8707639142 -3.3046639408 18.0041914924 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.308988 -0.173930 0.947589 -0.004570 0.000804 -0.000253 + + Bq nuclear interaction energy = -0.3598993648156726 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.70375257 -0.09067292 0.48441731 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -25.2680909428 -3.2555926110 17.3929037805 + + + + Forming initial guess at 99.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3579000113431205 + + Starting SCF solution at 99.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3579000113431205 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3579000113431205 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3579000113431205 + + + Final RHF results + ------------------ + + Total SCF energy = -593.028181966685 + One-electron energy = -812.147089003823 + Two-electron energy = 219.476807048481 + Nuclear repulsion energy = -0.357900011343 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3579000113431205 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.70375257 -0.09067292 0.48441731 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -25.2680909428 -3.2555926110 17.3929037805 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.329900 -0.171347 0.915416 -0.004560 0.000847 -0.000227 + + Bq nuclear interaction energy = -0.3579000113431205 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.70972027 -0.09063791 0.46748547 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -25.4823599221 -3.2543353430 16.7849693966 + + + + Forming initial guess at 99.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3567936618141141 + + Starting SCF solution at 99.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3567936618141141 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3567936618141141 + + + Final RHF results + ------------------ + + Total SCF energy = -593.028123699252 + One-electron energy = -812.148137085907 + Two-electron energy = 219.476807048469 + Nuclear repulsion energy = -0.356793661814 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3567936618141141 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.70972027 -0.09063791 0.46748547 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -25.4823599221 -3.2543353430 16.7849693966 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.341177 -0.171281 0.883419 -0.004550 0.000876 -0.000201 + + Bq nuclear interaction energy = -0.3567936618141141 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.71014052 -0.09206233 0.45065364 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -25.4974487813 -3.3054791107 16.1806261639 + + + + Forming initial guess at 99.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3566561307512222 + + Starting SCF solution at 99.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3566561307512222 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3566561307512222 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3566561307512222 + + + Final RHF results + ------------------ + + Total SCF energy = -593.028116475203 + One-electron energy = -812.148265056314 + Two-electron energy = 219.476804711862 + Nuclear repulsion energy = -0.356656130751 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3566561307512222 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.71014052 -0.09206233 0.45065364 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -25.4974487813 -3.3054791107 16.1806261639 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.341971 -0.173973 0.851612 -0.004540 0.000890 -0.000176 + + Bq nuclear interaction energy = -0.3566561307512222 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.70479241 -0.09500859 0.43390004 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -25.3054260950 -3.4112639408 15.5790912860 + + + + Forming initial guess at 100.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3575218132540469 + + Starting SCF solution at 100.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3575218132540469 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3575218132540469 + + + Final RHF results + ------------------ + + Total SCF energy = -593.028162095696 + One-electron energy = -812.147444994305 + Two-electron energy = 219.476804711863 + Nuclear repulsion energy = -0.357521813254 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3575218132540469 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.70479241 -0.09500859 0.43390004 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -25.3054260950 -3.4112639408 15.5790912860 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.331865 -0.179540 0.819952 -0.004532 0.000889 -0.000151 + + Bq nuclear interaction energy = -0.3575218132540469 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.69372484 -0.09946181 0.41718173 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -24.9080473501 -3.5711556068 14.9788240612 + + + + Forming initial guess at 100.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3593766121328843 + + Starting SCF solution at 100.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3593766121328843 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3593766121328843 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3593766121328843 + + + Final RHF results + ------------------ + + Total SCF energy = -593.028259814560 + One-electron energy = -812.145679040510 + Two-electron energy = 219.476795838083 + Nuclear repulsion energy = -0.359376612133 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3593766121328843 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.69372484 -0.09946181 0.41718173 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -24.9080473501 -3.5711556068 14.9788240612 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.310950 -0.187956 0.788359 -0.004524 0.000874 -0.000127 + + Bq nuclear interaction energy = -0.3593766121328843 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.67724999 -0.10533146 0.40044470 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -24.3165211666 -3.7819043154 14.3778843733 + + + + Forming initial guess at 100.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3621596947751824 + + Starting SCF solution at 100.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3621596947751824 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3621596947751824 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3621596947751824 + + + Final RHF results + ------------------ + + Total SCF energy = -593.028406416370 + One-electron energy = -812.143039771304 + Two-electron energy = 219.476793049709 + Nuclear repulsion energy = -0.362159694775 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3621596947751824 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.67724999 -0.10533146 0.40044470 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -24.3165211666 -3.7819043154 14.3778843733 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.279817 -0.199048 0.756731 -0.004515 0.000847 -0.000104 + + Bq nuclear interaction energy = -0.3621596947751824 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.65588870 -0.11246662 0.38363323 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -23.5495486292 -4.0380907242 13.7742720560 + + + + Forming initial guess at 101.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3657736276952039 + + Starting SCF solution at 101.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3657736276952039 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3657736276952039 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3657736276952039 + + + Final RHF results + ------------------ + + Total SCF energy = -593.028596761641 + One-electron energy = -812.139609599240 + Two-electron energy = 219.476786465294 + Nuclear repulsion energy = -0.365773627695 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3657736276952039 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.65588870 -0.11246662 0.38363323 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -23.5495486292 -4.0380907242 13.7742720560 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.239450 -0.212531 0.724962 -0.004507 0.000809 -0.000080 + + Bq nuclear interaction energy = -0.3657736276952039 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.63028704 -0.12067924 0.36669723 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -22.6303261690 -4.3329632618 13.1661883193 + + + + Forming initial guess at 101.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3700994868282514 + + Starting SCF solution at 101.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3700994868282514 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3700994868282514 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3700994868282514 + + + Final RHF results + ------------------ + + Total SCF energy = -593.028824579591 + One-electron energy = -812.135506498439 + Two-electron energy = 219.476781405677 + Nuclear repulsion energy = -0.370099486828 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3700994868282514 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.63028704 -0.12067924 0.36669723 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -22.6303261690 -4.3329632618 13.1661883193 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.191070 -0.228051 0.692957 -0.004497 0.000763 -0.000057 + + Bq nuclear interaction energy = -0.3700994868282514 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.60113111 -0.12976795 0.34959683 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -21.5834884100 -4.6592914401 12.5522022547 + + + + Forming initial guess at 101.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3750121259287134 + + Starting SCF solution at 101.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3750121259287134 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3750121259287134 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3750121259287134 + + + Final RHF results + ------------------ + + Total SCF energy = -593.029083273890 + One-electron energy = -812.130847066632 + Two-electron energy = 219.476775918671 + Nuclear repulsion energy = -0.375012125929 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3750121259287134 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.60113111 -0.12976795 0.34959683 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -21.5834884100 -4.6592914401 12.5522022547 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.135973 -0.245226 0.660642 -0.004487 0.000712 -0.000034 + + Bq nuclear interaction energy = -0.3750121259287134 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.56908019 -0.13953668 0.33230443 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -20.4327070153 -5.0100356135 11.9313218533 + + + + Forming initial guess at 101.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3803921273651037 + + Starting SCF solution at 101.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3803921273651037 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3803921273651037 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3803921273651037 + + + Final RHF results + ------------------ + + Total SCF energy = -593.029366552283 + One-electron energy = -812.125745642373 + Two-electron energy = 219.476771217456 + Nuclear repulsion energy = -0.380392127365 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3803921273651037 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.56908019 -0.13953668 0.33230443 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -20.4327070153 -5.0100356135 11.9313218533 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.075406 -0.263686 0.627964 -0.004474 0.000656 -0.000010 + + Bq nuclear interaction energy = -0.3803921273651037 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.53472522 -0.14980628 0.31480442 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -19.1991988376 -5.3787634790 11.3029877568 + + + + Forming initial guess at 102.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3861331674059847 + + Starting SCF solution at 102.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3861331674059847 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3861331674059847 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3861331674059847 + + + Final RHF results + ------------------ + + Total SCF energy = -593.029668814333 + One-electron energy = -812.120302613613 + Two-electron energy = 219.476766966686 + Nuclear repulsion energy = -0.386133167406 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3861331674059847 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.53472522 -0.14980628 0.31480442 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -19.1991988376 -5.3787634790 11.3029877568 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.010484 -0.283093 0.594894 -0.004460 0.000599 0.000014 + + Bq nuclear interaction energy = -0.3861331674059847 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.49857000 -0.16041978 0.29709182 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -17.9010528711 -5.7598391887 10.6670204380 + + + + Forming initial guess at 102.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3921452599005116 + + Starting SCF solution at 102.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3921452599005116 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3921452599005116 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3921452599005116 + + + Final RHF results + ------------------ + + Total SCF energy = -593.029985321744 + One-electron energy = -812.114603489561 + Two-electron energy = 219.476763427717 + Nuclear repulsion energy = -0.392145259901 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3921452599005116 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.49857000 -0.16041978 0.29709182 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -17.9010528711 -5.7598391887 10.6670204380 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.942161 -0.303149 0.561422 -0.004444 0.000541 0.000038 + + Bq nuclear interaction energy = -0.3921452599005116 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.46102867 -0.17124319 0.27917023 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -16.5531392387 -6.1484513651 10.0235496066 + + + + Forming initial guess at 102.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3983550001998368 + + Starting SCF solution at 102.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3983550001998368 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3983550001998368 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3983550001998368 + + + Final RHF results + ------------------ + + Total SCF energy = -593.030312210703 + One-electron energy = -812.108717721560 + Two-electron energy = 219.476760511057 + Nuclear repulsion energy = -0.398355000200 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3983550001998368 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.46102867 -0.17124319 0.27917023 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -16.5531392387 -6.1484513651 10.0235496066 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.871218 -0.323603 0.527555 -0.004427 0.000483 0.000064 + + Bq nuclear interaction energy = -0.3983550001998368 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.42243269 -0.18216364 0.26104994 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -15.1673584807 -6.5405477598 9.3729444106 + + + + Forming initial guess at 102.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4047043958821746 + + Starting SCF solution at 102.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4047043958821746 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4047043958821746 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4047043958821746 + + + Final RHF results + ------------------ + + Total SCF energy = -593.030646429813 + One-electron energy = -812.102700262078 + Two-electron energy = 219.476758228147 + Nuclear repulsion energy = -0.404704395882 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4047043958821746 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.42243269 -0.18216364 0.26104994 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -15.1673584807 -6.5405477598 9.3729444106 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.798282 -0.344239 0.493313 -0.004408 0.000427 0.000089 + + Bq nuclear interaction energy = -0.4047043958821746 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.38304206 -0.19308644 0.24274622 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -13.7530462582 -6.9327286693 8.7157529738 + + + + Forming initial guess at 102.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4111486670468243 + + Starting SCF solution at 102.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4111486670468243 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4111486670468243 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4111486670468243 + + + Final RHF results + ------------------ + + Total SCF energy = -593.030985623948 + One-electron energy = -812.096593463974 + Two-electron energy = 219.476756507073 + Nuclear repulsion energy = -0.411148667047 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4111486670468243 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.38304206 -0.19308644 0.24274622 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -13.7530462582 -6.9327286693 8.7157529738 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.723845 -0.364880 0.458724 -0.004388 0.000374 0.000115 + + Bq nuclear interaction energy = -0.4111486670468243 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.34305770 -0.20393189 0.22427794 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -12.3174160539 -7.3221323904 8.0526531121 + + + + Forming initial guess at 103.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4176539783668839 + + Starting SCF solution at 103.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4176539783668839 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4176539783668839 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4176539783668839 + + + Final RHF results + ------------------ + + Total SCF energy = -593.031328014478 + One-electron energy = -812.090429327049 + Two-electron energy = 219.476755290938 + Nuclear repulsion energy = -0.417653978367 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4176539783668839 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.34305770 -0.20393189 0.22427794 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -12.3174160539 -7.3221323904 8.0526531121 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.648285 -0.385375 0.423824 -0.004367 0.000323 0.000142 + + Bq nuclear interaction energy = -0.4176539783668839 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.30263302 -0.21463238 0.20566648 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -10.8659760954 -7.7063311835 7.3844127279 + + + + Forming initial guess at 103.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4241952764512633 + + Starting SCF solution at 103.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4241952764512633 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4241952764512633 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4241952764512633 + + + Final RHF results + ------------------ + + Total SCF energy = -593.031672285250 + One-electron energy = -812.084231513663 + Two-electron energy = 219.476754504864 + Nuclear repulsion energy = -0.424195276451 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4241952764512633 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.30263302 -0.21463238 0.20566648 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -10.8659760954 -7.7063311835 7.3844127279 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.571893 -0.405596 0.388653 -0.004345 0.000275 0.000169 + + Bq nuclear interaction energy = -0.4241952764512633 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.26188406 -0.22512999 0.18693486 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -9.4028931239 -8.0832458417 6.7118575799 + + + + Forming initial guess at 103.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4307544204098023 + + Starting SCF solution at 103.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4307544204098023 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4307544204098023 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4307544204098023 + + + Final RHF results + ------------------ + + Total SCF energy = -593.032017484005 + One-electron energy = -812.078017141643 + Two-electron energy = 219.476754078048 + Nuclear repulsion energy = -0.430754420410 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4307544204098023 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.26188406 -0.22512999 0.18693486 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -9.4028931239 -8.0832458417 6.7118575799 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.494889 -0.425434 0.353256 -0.004322 0.000230 0.000197 + + Bq nuclear interaction energy = -0.4307544204098023 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.22089798 -0.23537472 0.16810692 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -7.9312963260 -8.4510809494 6.0358442692 + + + + Forming initial guess at 103.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4373187572827307 + + Starting SCF solution at 103.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4373187572827307 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4373187572827307 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4373187572827307 + + + Final RHF results + ------------------ + + Total SCF energy = -593.032362947315 + One-electron energy = -812.071798128506 + Two-electron energy = 219.476753938474 + Nuclear repulsion energy = -0.437318757283 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4373187572827307 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.22089798 -0.23537472 0.16810692 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -7.9312963260 -8.4510809494 6.0358442692 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.417437 -0.444794 0.317676 -0.004300 0.000189 0.000225 + + Bq nuclear interaction energy = -0.4373187572827307 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.17973995 -0.24532322 0.14920673 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -6.4535257243 -8.8082796972 5.3572370061 + + + + Forming initial guess at 103.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4438797598400741 + + Starting SCF solution at 103.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4438797598400741 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4438797598400741 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4438797598400741 + + + Final RHF results + ------------------ + + Total SCF energy = -593.032708228815 + One-electron energy = -812.065582486786 + Two-electron energy = 219.476754017812 + Nuclear repulsion energy = -0.443879759840 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4438797598400741 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.17973995 -0.24532322 0.14920673 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -6.4535257243 -8.8082796972 5.3572370061 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.339659 -0.463594 0.281960 -0.004277 0.000152 0.000253 + + Bq nuclear interaction energy = -0.4438797598400741 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.13845877 -0.25493797 0.13025802 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -4.9713336872 -9.1534953786 4.6768872421 + + + + Forming initial guess at 104.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4504319009142825 + + Starting SCF solution at 104.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4504319009142825 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4504319009142825 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4504319009142825 + + + Final RHF results + ------------------ + + Total SCF energy = -593.033053040023 + One-electron energy = -812.059375389694 + Two-electron energy = 219.476754250585 + Nuclear repulsion energy = -0.450431900914 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4504319009142825 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.13845877 -0.25493797 0.13025802 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -4.9713336872 -9.1534953786 4.6768872421 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.261649 -0.481763 0.246152 -0.004255 0.000118 0.000281 + + Bq nuclear interaction energy = -0.4504319009142825 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.09709148 -0.26418690 0.11128363 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -3.4860496282 -9.4855761144 3.9956159255 + + + + Forming initial guess at 104.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4569719215719256 + + Starting SCF solution at 104.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4569719215719256 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4569719215719256 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4569719215719256 + + + Final RHF results + ------------------ + + Total SCF energy = -593.033397211663 + One-electron energy = -812.053179864623 + Two-electron energy = 219.476754574531 + Nuclear repulsion energy = -0.456971921572 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4569719215719256 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.09709148 -0.26418690 0.11128363 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -3.4860496282 -9.4855761144 3.9956159255 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.183476 -0.499241 0.210296 -0.004234 0.000088 0.000309 + + Bq nuclear interaction energy = -0.4569719215719256 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.05566715 -0.27304318 0.09230518 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -1.9987175050 -9.8035591001 3.3141983952 + + + + Forming initial guess at 104.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4634982532179780 + + Starting SCF solution at 104.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4634982532179780 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4634982532179780 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4634982532179780 + + + Final RHF results + ------------------ + + Total SCF energy = -593.033740663363 + One-electron energy = -812.046997340130 + Two-electron energy = 219.476754929985 + Nuclear repulsion energy = -0.463498253218 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4634982532179780 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.05566715 -0.27304318 0.09230518 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -1.9987175050 -9.8035591001 3.3141983952 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.105196 -0.515977 0.174431 -0.004213 0.000062 0.000337 + + Bq nuclear interaction energy = -0.4634982532179780 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.01421022 -0.28148528 0.07334263 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.5102148393 -10.1066707856 2.6333520970 + + + + Forming initial guess at 104.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4700103403233225 + + Starting SCF solution at 104.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4700103403233225 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4700103403233225 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4700103403233225 + + + Final RHF results + ------------------ + + Total SCF energy = -593.034083368054 + One-electron energy = -812.040828286954 + Two-electron energy = 219.476755259223 + Nuclear repulsion energy = -0.470010340323 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4700103403233225 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.01421022 -0.28148528 0.07334263 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.5102148393 -10.1066707856 2.6333520970 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.026853 -0.531930 0.138597 -0.004194 0.000040 0.000365 + + Bq nuclear interaction energy = -0.4700103403233225 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.02725651 -0.28949699 0.05441411 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.9786392094 -10.3943296103 1.9537272728 + + + + Forming initial guess at 104.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4765080520227779 + + Starting SCF solution at 104.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4765080520227779 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4765080520227779 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4765080520227779 + + + Final RHF results + ------------------ + + Total SCF energy = -593.034425320964 + One-electron energy = -812.034672774620 + Two-electron energy = 219.476755505678 + Nuclear repulsion energy = -0.476508052023 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4765080520227779 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.02725651 -0.28949699 0.05441411 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.9786392094 -10.3943296103 1.9537272728 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.051507 -0.547070 0.102828 -0.004176 0.000022 0.000393 + + Bq nuclear interaction energy = -0.4765080520227779 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.06870893 -0.29706753 0.03553566 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 2.4669798499 -10.6661483790 1.2759007140 + + + + Forming initial guess at 105.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4829912877405023 + + Starting SCF solution at 105.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4829912877405023 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4829912877405023 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4829912877405023 + + + Final RHF results + ------------------ + + Total SCF energy = -593.034766518921 + One-electron energy = -812.028530844012 + Two-electron energy = 219.476755612832 + Nuclear repulsion energy = -0.482991287741 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4829912877405023 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.06870893 -0.29706753 0.03553566 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 2.4669798499 -10.6661483790 1.2759007140 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.129841 -0.561376 0.067153 -0.004160 0.000008 0.000420 + + Bq nuclear interaction energy = -0.4829912877405023 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.11011874 -0.30419152 0.01672123 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 3.9537905270 -10.9219339045 0.6003723237 + + + + Forming initial guess at 105.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4894595346618690 + + Starting SCF solution at 105.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4894595346618690 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4894595346618690 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4894595346618690 + + + Final RHF results + ------------------ + + Total SCF energy = -593.035106937117 + One-electron energy = -812.022402925786 + Two-electron energy = 219.476755523331 + Nuclear repulsion energy = -0.489459534662 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4894595346618690 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.11011874 -0.30419152 0.01672123 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 3.9537905270 -10.9219339045 0.6003723237 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.208094 -0.574839 0.031599 -0.004146 -0.000002 0.000447 + + Bq nuclear interaction energy = -0.4894595346618690 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.15145020 -0.31086886 -0.00201745 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 5.4377883326 -11.1616821678 -0.0724359585 + + + + Forming initial guess at 105.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4959113607366303 + + Starting SCF solution at 105.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4959113607366303 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4959113607366303 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4959113607366303 + + + Final RHF results + ------------------ + + Total SCF energy = -593.035446502425 + One-electron energy = -812.016290319687 + Two-electron energy = 219.476755177998 + Nuclear repulsion energy = -0.495911360737 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4959113607366303 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.15145020 -0.31086886 -0.00201745 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 5.4377883326 -11.1616821678 -0.0724359585 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.286199 -0.587457 -0.003812 -0.004134 -0.000008 0.000473 + + Bq nuclear interaction energy = -0.4959113607366303 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.19265657 -0.31710440 -0.02067077 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 6.9172944964 -11.3855680581 -0.7421797109 + + + + Forming initial guess at 105.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5023438585550586 + + Starting SCF solution at 105.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5023438585550586 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5023438585550586 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5023438585550586 + + + Final RHF results + ------------------ + + Total SCF energy = -593.035785064188 + One-electron energy = -812.010195720858 + Two-electron energy = 219.476754515225 + Nuclear repulsion energy = -0.502343858555 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5023438585550586 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.19265657 -0.31710440 -0.02067077 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 6.9172944964 -11.3855680581 -0.7421797109 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.364068 -0.599240 -0.039062 -0.004125 -0.000010 0.000499 + + Bq nuclear interaction energy = -0.5023438585550586 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.23367583 -0.32290756 -0.03923129 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 8.3900825633 -11.5939294151 -1.4085912831 + + + + Forming initial guess at 106.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5087520334774661 + + Starting SCF solution at 106.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5087520334774661 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5087520334774661 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5087520334774661 + + + Final RHF results + ------------------ + + Total SCF energy = -593.036122361972 + One-electron energy = -812.004123799394 + Two-electron energy = 219.476753470900 + Nuclear repulsion energy = -0.508752033477 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5087520334774661 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.23367583 -0.32290756 -0.03923129 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 8.3900825633 -11.5939294151 -1.4085912831 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.441583 -0.610207 -0.074136 -0.004118 -0.000008 0.000525 + + Bq nuclear interaction energy = -0.5087520334774661 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.27442565 -0.32829170 -0.05769370 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 9.8531963027 -11.7872458554 -2.0714804523 + + + + Forming initial guess at 106.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5151280262132604 + + Starting SCF solution at 106.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5151280262132604 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5151280262132604 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5151280262132604 + + + Final RHF results + ------------------ + + Total SCF energy = -593.036457984691 + One-electron energy = -811.998081937540 + Two-electron energy = 219.476751979062 + Nuclear repulsion energy = -0.515128026213 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5151280262132604 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.27442565 -0.32829170 -0.05769370 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 9.8531963027 -11.7872458554 -2.0714804523 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.518589 -0.620381 -0.109025 -0.004114 -0.000001 0.000550 + + Bq nuclear interaction energy = -0.5151280262132604 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.31479720 -0.33327342 -0.07605499 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 11.3027285709 -11.9661134199 -2.7307385996 + + + + Forming initial guess at 106.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5214599879939521 + + Starting SCF solution at 106.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5214599879939521 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5214599879939521 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5214599879939521 + + + Final RHF results + ------------------ + + Total SCF energy = -593.036791311305 + One-electron energy = -811.992081296125 + Two-electron energy = 219.476749972814 + Nuclear repulsion energy = -0.521459987994 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5214599879939521 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.31479720 -0.33327342 -0.07605499 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 11.3027285709 -11.9661134199 -2.7307385996 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.594880 -0.629795 -0.143723 -0.004113 0.000009 0.000575 + + Bq nuclear interaction energy = -0.5214599879939521 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.35464772 -0.33787178 -0.09431468 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 12.7335531363 -12.1312165015 -3.3863492162 + + + + Forming initial guess at 107.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5277313512047316 + + Starting SCF solution at 107.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5277313512047316 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5277313512047316 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5277313512047316 + + + Final RHF results + ------------------ + + Total SCF energy = -593.037121472364 + One-electron energy = -811.986137509292 + Two-electron energy = 219.476747388133 + Nuclear repulsion energy = -0.527731351205 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5277313512047316 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.35464772 -0.33787178 -0.09431468 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 12.7335531363 -12.1312165015 -3.3863492162 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.670187 -0.638485 -0.178229 -0.004114 0.000024 0.000600 + + Bq nuclear interaction energy = -0.5277313512047316 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.39379154 -0.34210749 -0.11247545 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 14.1390042162 -12.2832988306 -4.0384079553 + + + + Forming initial guess at 107.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5339189558208183 + + Starting SCF solution at 107.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5339189558208183 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5339189558208183 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5339189558208183 + + + Final RHF results + ------------------ + + Total SCF energy = -593.037447251106 + One-electron energy = -811.980272464562 + Two-electron energy = 219.476744169277 + Nuclear repulsion energy = -0.533918955821 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5339189558208183 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.39379154 -0.34210749 -0.11247545 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 14.1390042162 -12.2832988306 -4.0384079553 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.744158 -0.646489 -0.212548 -0.004120 0.000044 0.000624 + + Bq nuclear interaction energy = -0.5339189558208183 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.43198984 -0.34600214 -0.13054402 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 15.5105061654 -12.4231353825 -4.6871560636 + + + + Forming initial guess at 107.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5399914802255110 + + Starting SCF solution at 107.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5399914802255110 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5399914802255110 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5399914802255110 + + + Final RHF results + ------------------ + + Total SCF energy = -593.037767000701 + One-electron energy = -811.974515797486 + Two-electron energy = 219.476740277010 + Nuclear repulsion energy = -0.539991480226 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5399914802255110 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.43198984 -0.34600214 -0.13054402 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 15.5105061654 -12.4231353825 -4.6871560636 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.816342 -0.653849 -0.246692 -0.004128 0.000068 0.000648 + + Bq nuclear interaction energy = -0.5399914802255110 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.46893936 -0.34957747 -0.14853256 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 16.8371710456 -12.5515071055 -5.3330308466 + + + + Forming initial guess at 107.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5459076503547242 + + Starting SCF solution at 107.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5459076503547242 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5459076503547242 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5459076503547242 + + + Final RHF results + ------------------ + + Total SCF energy = -593.038078549449 + One-electron energy = -811.968906599779 + Two-electron energy = 219.476735700685 + Nuclear repulsion energy = -0.545907650355 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5459076503547242 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.46893936 -0.34957747 -0.14853256 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 16.8371710456 -12.5515071055 -5.3330308466 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.886167 -0.660606 -0.280686 -0.004139 0.000096 0.000671 + + Bq nuclear interaction energy = -0.5459076503547242 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.50426161 -0.35285484 -0.16646066 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 18.1054091544 -12.6691802839 -5.9767356944 + + + + Forming initial guess at 107.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5516138863735840 + + Starting SCF solution at 107.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5516138863735840 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5516138863735840 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5516138863735840 + + + Final RHF results + ------------------ + + Total SCF energy = -593.038379076364 + One-electron energy = -811.963495664564 + Two-electron energy = 219.476730474574 + Nuclear repulsion energy = -0.551613886374 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5516138863735840 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.50426161 -0.35285484 -0.16646066 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 18.1054091544 -12.6691802839 -5.9767356944 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.952916 -0.666799 -0.314565 -0.004153 0.000128 0.000694 + + Bq nuclear interaction energy = -0.5516138863735840 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.53749479 -0.35585477 -0.18435779 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 19.2986396161 -12.7768920852 -6.6193286070 + + + + Forming initial guess at 108.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5570430722282087 + + Starting SCF solution at 108.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5570430722282087 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5570430722282087 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5570430722282087 + + + Final RHF results + ------------------ + + Total SCF energy = -593.038665045713 + One-electron energy = -811.958346669443 + Two-electron energy = 219.476724695957 + Nuclear repulsion energy = -0.557043072228 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5570430722282087 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.53749479 -0.35585477 -0.18435779 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 19.2986396161 -12.7768920852 -6.6193286070 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.015718 -0.672468 -0.348386 -0.004169 0.000164 0.000716 + + Bq nuclear interaction energy = -0.5570430722282087 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.56809249 -0.35859678 -0.20226606 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 20.3972435450 -12.8753433754 -7.2623210918 + + + + Forming initial guess at 108.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5621137825954228 + + Starting SCF solution at 108.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5621137825954228 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5621137825954228 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5621137825954228 + + + Final RHF results + ------------------ + + Total SCF energy = -593.038932165586 + One-electron energy = -811.953536927437 + Two-electron energy = 219.476718544447 + Nuclear repulsion energy = -0.562113782595 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5621137825954228 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.56809249 -0.35859678 -0.20226606 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 20.3972435450 -12.8753433754 -7.2623210918 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.073539 -0.677650 -0.382227 -0.004187 0.000204 0.000738 + + Bq nuclear interaction energy = -0.5621137825954228 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.59543461 -0.36109938 -0.22024266 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 21.3789568686 -12.9651988877 -7.9077673209 + + + + Forming initial guess at 108.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5667315359112771 + + Starting SCF solution at 108.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5667315359112771 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5667315359112771 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5667315359112771 + + + Final RHF results + ------------------ + + Total SCF energy = -593.039175453361 + One-electron energy = -811.949156211358 + Two-electron energy = 219.476712293908 + Nuclear repulsion energy = -0.566731535911 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5667315359112771 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.59543461 -0.36109938 -0.22024266 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 21.3789568686 -12.9651988877 -7.9077673209 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.125208 -0.682379 -0.416198 -0.004205 0.000246 0.000759 + + Bq nuclear interaction energy = -0.5667315359112771 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.61885659 -0.36338026 -0.23836116 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 22.2199183833 -13.0470932156 -8.5583082516 + + + + Forming initial guess at 108.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5707930778954409 + + Starting SCF solution at 108.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5707930778954409 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5707930778954409 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5707930778954409 + + + Final RHF results + ------------------ + + Total SCF energy = -593.039389460965 + One-electron energy = -811.945302693442 + Two-electron energy = 219.476706310372 + Nuclear repulsion energy = -0.570793077895 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5707930778954409 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.61885659 -0.36338026 -0.23836116 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 22.2199183833 -13.0470932156 -8.5583082516 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.169469 -0.686689 -0.450437 -0.004223 0.000291 0.000779 + + Bq nuclear interaction energy = -0.5707930778954409 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.63770076 -0.36545646 -0.25671008 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 22.8965141954 -13.1216387871 -9.2171225843 + + + + Forming initial guess at 109.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5741944704898259 + + Starting SCF solution at 109.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5741944704898259 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5741944704898259 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5741944704898259 + + + Final RHF results + ------------------ + + Total SCF energy = -593.039568701564 + One-electron energy = -811.942075255753 + Two-electron energy = 219.476701024679 + Nuclear repulsion energy = -0.574194470490 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5741944704898259 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.63770076 -0.36545646 -0.25671008 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 22.8965141954 -13.1216387871 -9.2171225843 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.205080 -0.690613 -0.485112 -0.004240 0.000337 0.000798 + + Bq nuclear interaction energy = -0.5741944704898259 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.65138773 -0.36734454 -0.27538767 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 23.3879422822 -13.1894300069 -9.8877374973 + + + + Forming initial guess at 109.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5768429277181244 + + Starting SCF solution at 109.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5768429277181244 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5768429277181244 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5768429277181244 + + + Final RHF results + ------------------ + + Total SCF energy = -593.039708274264 + One-electron energy = -811.939562223753 + Two-electron energy = 219.476696877208 + Nuclear repulsion energy = -0.576842927718 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5768429277181244 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.65138773 -0.36734454 -0.27538767 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 23.3879422822 -13.1894300069 -9.8877374973 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.230944 -0.694181 -0.520407 -0.004253 0.000384 0.000815 + + Bq nuclear interaction energy = -0.5768429277181244 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.65949637 -0.36906039 -0.29449212 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 23.6790813206 -13.2510372469 -10.5736789399 + + + + Forming initial guess at 109.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5786697102231065 + + Starting SCF solution at 109.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5786697102231065 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5786697102231065 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5786697102231065 + + + Final RHF results + ------------------ + + Total SCF energy = -593.039804545543 + One-electron energy = -811.937829077700 + Two-electron energy = 219.476694242380 + Nuclear repulsion energy = -0.578669710223 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5786697102231065 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.65949637 -0.36906039 -0.29449212 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 23.6790813206 -13.2510372469 -10.5736789399 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.246267 -0.697423 -0.556509 -0.004262 0.000431 0.000831 + + Bq nuclear interaction energy = -0.5786697102231065 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.66183199 -0.37061869 -0.31410840 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 23.7629411645 -13.3069876223 -11.2779972309 + + + + Forming initial guess at 109.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5796422199062540 + + Starting SCF solution at 109.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5796422199062540 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5796422199062540 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5796422199062540 + + + Final RHF results + ------------------ + + Total SCF energy = -593.039855788800 + One-electron energy = -811.936906922759 + Two-electron energy = 219.476693353865 + Nuclear repulsion energy = -0.579642219906 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5796422199062540 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.66183199 -0.37061869 -0.31410840 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 23.7629411645 -13.3069876223 -11.2779972309 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.250681 -0.700368 -0.593579 -0.004265 0.000477 0.000846 + + Bq nuclear interaction energy = -0.5796422199062540 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.65846165 -0.37203212 -0.33429453 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 23.6419296911 -13.3577365789 -12.0027760816 + + + + Forming initial guess at 109.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5797704654952056 + + Starting SCF solution at 109.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5797704654952056 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5797704654952056 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5797704654952056 + + + Final RHF results + ------------------ + + Total SCF energy = -593.039862526773 + One-electron energy = -811.936786319265 + Two-electron energy = 219.476694257987 + Nuclear repulsion energy = -0.579770465495 + + Time for solution = 0.1s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5797704654952056 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.65846165 -0.37203212 -0.33429453 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 23.6419296911 -13.3577365789 -12.0027760816 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.244312 -0.703039 -0.631725 -0.004263 0.000522 0.000861 + + Bq nuclear interaction energy = -0.5797704654952056 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.64970411 -0.37331064 -0.35507202 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 23.3274919313 -13.4036416352 -12.7487875046 + + + + Forming initial guess at 110.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5791058280809942 + + Starting SCF solution at 110.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5791058280809942 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5791058280809942 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5791058280809942 + + + Final RHF results + ------------------ + + Total SCF energy = -593.039827467075 + One-electron energy = -811.937418449894 + Two-electron energy = 219.476696810901 + Nuclear repulsion energy = -0.579105828081 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5791058280809942 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.64970411 -0.37331064 -0.35507202 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 23.3274919313 -13.4036416352 -12.7487875046 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.227763 -0.705455 -0.670989 -0.004254 0.000566 0.000876 + + Bq nuclear interaction energy = -0.5791058280809942 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.63607719 -0.37446114 -0.37642400 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 22.8382204845 -13.4449500662 -13.5154259576 + + + + Forming initial guess at 110.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5777325663853025 + + Starting SCF solution at 110.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5777325663853025 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5777325663853025 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5777325663853025 + + + Final RHF results + ------------------ + + Total SCF energy = -593.039755053888 + One-electron energy = -811.938723210301 + Two-electron energy = 219.476700722798 + Nuclear repulsion energy = -0.577732566385 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5777325663853025 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.63607719 -0.37446114 -0.37642400 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 22.8382204845 -13.4449500662 -13.5154259576 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.202012 -0.707629 -0.711338 -0.004239 0.000610 0.000892 + + Bq nuclear interaction energy = -0.5777325663853025 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.61821963 -0.37548758 -0.39830112 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 22.1970481730 -13.4818043008 -14.3009195607 + + + + Forming initial guess at 110.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5757552582778115 + + Starting SCF solution at 110.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5757552582778115 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5757552582778115 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5757552582778115 + + + Final RHF results + ------------------ + + Total SCF energy = -593.039650804768 + One-electron energy = -811.940601172968 + Two-electron energy = 219.476705626478 + Nuclear repulsion energy = -0.575755258278 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5757552582778115 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.61821963 -0.37548758 -0.39830112 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 22.1970481730 -13.4818043008 -14.3009195607 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.168266 -0.709569 -0.752680 -0.004218 0.000653 0.000909 + + Bq nuclear interaction energy = -0.5757552582778115 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.59681061 -0.37639155 -0.42063154 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 21.4283618542 -13.5142610784 -15.1026888453 + + + + Forming initial guess at 110.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5732851622219750 + + Starting SCF solution at 110.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5732851622219750 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5732851622219750 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5732851622219750 + + + Final RHF results + ------------------ + + Total SCF energy = -593.039520590207 + One-electron energy = -811.942946570009 + Two-electron energy = 219.476711142025 + Nuclear repulsion energy = -0.573285162222 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5732851622219750 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.59681061 -0.37639155 -0.42063154 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 21.4283618542 -13.5142610784 -15.1026888453 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.127809 -0.711277 -0.794878 -0.004193 0.000695 0.000929 + + Bq nuclear interaction energy = -0.5732851622219750 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.57250569 -0.37717299 -0.44333109 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 20.5556987135 -13.5423183604 -15.9177112346 + + + + Forming initial guess at 111.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5704295305111464 + + Starting SCF solution at 111.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5704295305111464 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5704295305111464 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5704295305111464 + + + Final RHF results + ------------------ + + Total SCF energy = -593.039370069141 + One-electron energy = -811.945657461740 + Two-electron energy = 219.476716923110 + Nuclear repulsion energy = -0.570429530511 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5704295305111464 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.57250569 -0.37717299 -0.44333109 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 20.5556987135 -13.5423183604 -15.9177112346 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.081879 -0.712754 -0.837774 -0.004163 0.000739 0.000951 + + Bq nuclear interaction energy = -0.5704295305111464 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.54589620 -0.37783103 -0.46631125 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 19.6002904062 -13.5659451533 -16.7428091233 + + + + Forming initial guess at 111.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5672850181116628 + + Starting SCF solution at 111.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5672850181116628 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5672850181116628 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5672850181116628 + + + Final RHF results + ------------------ + + Total SCF energy = -593.039204340853 + One-electron energy = -811.948642003229 + Two-electron energy = 219.476722680487 + Nuclear repulsion energy = -0.567285018112 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5672850181116628 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.54589620 -0.37783103 -0.46631125 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 19.6002904062 -13.5659451533 -16.7428091233 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 1.031594 -0.713997 -0.881200 -0.004130 0.000783 0.000976 + + Bq nuclear interaction energy = -0.5672850181116628 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.51749051 -0.37836483 -0.48948442 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 18.5803900159 -13.5851110352 -17.5748370706 + + + + Forming initial guess at 111.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5639342801877716 + + Starting SCF solution at 111.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5639342801877716 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5639342801877716 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5639342801877716 + + + Final RHF results + ------------------ + + Total SCF energy = -593.039027765478 + One-electron energy = -811.951821673854 + Two-electron energy = 219.476728188564 + Nuclear repulsion energy = -0.563934280188 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5639342801877716 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.51749051 -0.37836483 -0.48948442 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 18.5803900159 -13.5851110352 -17.5748370706 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.977915 -0.715006 -0.924991 -0.004095 0.000827 0.001005 + + Bq nuclear interaction energy = -0.5639342801877716 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.48771105 -0.37877432 -0.51276653 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 17.5111645258 -13.5998138640 -18.4107764567 + + + + Forming initial guess at 111.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5604454412061617 + + Starting SCF solution at 111.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5604454412061617 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5604454412061617 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5604454412061617 + + + Final RHF results + ------------------ + + Total SCF energy = -593.038843936070 + One-electron energy = -811.955131775329 + Two-electron energy = 219.476733280465 + Nuclear repulsion energy = -0.560445441206 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5604454412061617 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.48771105 -0.37877432 -0.51276653 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 17.5111645258 -13.5998138640 -18.4107764567 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.921640 -0.715780 -0.968988 -0.004057 0.000873 0.001036 + + Bq nuclear interaction energy = -0.5604454412061617 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.45690061 -0.37906096 -0.53607770 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 16.4049221438 -13.6101055562 -19.2477591629 + + + + Forming initial guess at 112.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5568730836396126 + + Starting SCF solution at 112.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5568730836396126 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5568730836396126 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5568730836396126 + + + Final RHF results + ------------------ + + Total SCF energy = -593.038655730878 + One-electron energy = -811.958520485945 + Two-electron energy = 219.476737838706 + Nuclear repulsion energy = -0.556873083640 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5568730836396126 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.45690061 -0.37906096 -0.53607770 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 16.4049221438 -13.6101055562 -19.2477591629 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.863417 -0.716321 -1.013040 -0.004019 0.000920 0.001071 + + Bq nuclear interaction energy = -0.5568730836396126 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.42533304 -0.37922837 -0.55934155 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 15.2714952518 -13.6161165130 -20.0830430202 + + + + Forming initial guess at 112.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5532597894241914 + + Starting SCF solution at 112.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5532597894241914 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5532597894241914 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5532597894241914 + + + Final RHF results + ------------------ + + Total SCF energy = -593.038465394975 + One-electron energy = -811.961947389753 + Two-electron energy = 219.476741784202 + Nuclear repulsion energy = -0.553259789424 + + Time for solution = 0.1s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5532597894241914 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.42533304 -0.37922837 -0.55934155 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 15.2714952518 -13.6161165130 -20.0830430202 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.803763 -0.716638 -1.057002 -0.003979 0.000967 0.001109 + + Bq nuclear interaction energy = -0.5532597894241914 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.39322502 -0.37928305 -0.58248372 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 14.1186631129 -13.6180796074 -20.9139577835 + + + + Forming initial guess at 112.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5496381606299897 + + Starting SCF solution at 112.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5496381606299897 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5496381606299897 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5496381606299897 + + + Final RHF results + ------------------ + + Total SCF energy = -593.038274646896 + One-electron energy = -811.965381552967 + Two-electron energy = 219.476745066701 + Nuclear repulsion energy = -0.549638160630 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5496381606299897 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.39322502 -0.37928305 -0.58248372 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 14.1186631129 -13.6180796074 -20.9139577835 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.743088 -0.716741 -1.100735 -0.003940 0.001016 0.001150 + + Bq nuclear interaction energy = -0.5496381606299897 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.36074711 -0.37923500 -0.60542988 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 12.9525506205 -13.6163545546 -21.7378348191 + + + + Forming initial guess at 113.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5460327195727742 + + Starting SCF solution at 113.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5460327195727742 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5460327195727742 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5460327195727742 + + + Final RHF results + ------------------ + + Total SCF energy = -593.038084779011 + One-electron energy = -811.968799715923 + Two-electron energy = 219.476747656485 + Nuclear repulsion energy = -0.546032719573 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5460327195727742 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.36074711 -0.37923500 -0.60542988 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 12.9525506205 -13.6163545546 -21.7378348191 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.681713 -0.716650 -1.144097 -0.003900 0.001065 0.001194 + + Bq nuclear interaction energy = -0.5460327195727742 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.32803347 -0.37909849 -0.62810357 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 11.7779741968 -13.6114532356 -22.5519290895 + + + + Forming initial guess at 113.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5424612426917291 + + Starting SCF solution at 113.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5424612426917291 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5424612426917291 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5424612426917291 + + + Final RHF results + ------------------ + + Total SCF energy = -593.037896727920 + One-electron energy = -811.972185024180 + Two-electron energy = 219.476749538951 + Nuclear repulsion energy = -0.542461242692 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5424612426917291 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.32803347 -0.37909849 -0.62810357 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 11.7779741968 -13.6114532356 -22.5519290895 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.619893 -0.716392 -1.186944 -0.003861 0.001115 0.001240 + + Bq nuclear interaction energy = -0.5424612426917291 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.29518974 -0.37889275 -0.65042397 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 10.5987266123 -13.6040661040 -23.3533385611 + + + + Forming initial guess at 113.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5389359976340915 + + Starting SCF solution at 113.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5389359976340915 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5389359976340915 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5389359976340915 + + + Final RHF results + ------------------ + + Total SCF energy = -593.037711139838 + One-electron energy = -811.975525852643 + Two-electron energy = 219.476750710439 + Nuclear repulsion energy = -0.538935997634 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5389359976340915 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.29518974 -0.37889275 -0.65042397 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 10.5987266123 -13.6040661040 -23.3533385611 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.557828 -0.716003 -1.229123 -0.003823 0.001166 0.001289 + + Bq nuclear interaction energy = -0.5389359976340915 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.26229932 -0.37864274 -0.67230367 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 9.4178028684 -13.5950895159 -24.1389245425 + + + + Forming initial guess at 113.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5354647715322902 + + Starting SCF solution at 113.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5354647715322902 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5354647715322902 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5354647715322902 + + + Final RHF results + ------------------ + + Total SCF energy = -593.037528424703 + One-electron energy = -811.978814828797 + Two-electron energy = 219.476751175626 + Nuclear repulsion energy = -0.535464771532 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5354647715322902 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.26229932 -0.37864274 -0.67230367 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 9.4178028684 -13.5950895159 -24.1389245425 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.495674 -0.715531 -1.270470 -0.003786 0.001217 0.001339 + + Bq nuclear interaction energy = -0.5354647715322902 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.22942824 -0.37837992 -0.69364653 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 8.2375737658 -13.5856530991 -24.9052356777 + + + + Forming initial guess at 114.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5320514259981773 + + Starting SCF solution at 114.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5320514259981773 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5320514259981773 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5320514259981773 + + + Final RHF results + ------------------ + + Total SCF energy = -593.037348785557 + One-electron energy = -811.982048305366 + Two-electron energy = 219.476750945807 + Nuclear repulsion energy = -0.532051425998 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5320514259981773 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.22942824 -0.37837992 -0.69364653 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 8.2375737658 -13.5856530991 -24.9052356777 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.433557 -0.715034 -1.310802 -0.003751 0.001268 0.001392 + + Bq nuclear interaction energy = -0.5320514259981773 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.19662875 -0.37814298 -0.71434580 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 7.0599148539 -13.5771456635 -25.6484388043 + + + + Forming initial guess at 114.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5286966765296225 + + Starting SCF solution at 114.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5286966765296225 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5286966765296225 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5286966765296225 + + + Final RHF results + ------------------ + + Total SCF energy = -593.037172259520 + One-electron energy = -811.985225621544 + Two-electron energy = 219.476750038554 + Nuclear repulsion energy = -0.528696676530 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5286966765296225 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.19662875 -0.37814298 -0.71434580 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 7.0599148539 -13.5771456635 -25.6484388043 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.371574 -0.714587 -1.349918 -0.003718 0.001319 0.001446 + + Bq nuclear interaction energy = -0.5286966765296225 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.16394184 -0.37797842 -0.73428248 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 5.8862980871 -13.5712372780 -26.3642610356 + + + + Forming initial guess at 114.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5253980438263794 + + Starting SCF solution at 114.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5253980438263794 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5253980438263794 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5253980438263794 + + + Final RHF results + ------------------ + + Total SCF energy = -593.036998715267 + One-electron energy = -811.988349149816 + Two-electron energy = 219.476748478376 + Nuclear repulsion energy = -0.525398043826 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5253980438263794 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.16394184 -0.37797842 -0.73428248 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 5.8862980871 -13.5712372780 -26.3642610356 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.309805 -0.714276 -1.387593 -0.003686 0.001369 0.001502 + + Bq nuclear interaction energy = -0.5253980438263794 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.13139896 -0.37794101 -0.75332418 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 4.7178524496 -13.5698940945 -27.0479491783 + + + + Forming initial guess at 114.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5221504389343624 + + Starting SCF solution at 114.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5221504389343624 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5221504389343624 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5221504389343624 + + + Final RHF results + ------------------ + + Total SCF energy = -593.036827883792 + One-electron energy = -811.991423741356 + Two-electron energy = 219.476746296498 + Nuclear repulsion energy = -0.522150438934 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5221504389343624 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.13139896 -0.37794101 -0.75332418 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 4.7178524496 -13.5698940945 -27.0479491783 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.248308 -0.714205 -1.423576 -0.003657 0.001418 0.001559 + + Bq nuclear interaction energy = -0.5221504389343624 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.09902296 -0.37809384 -0.77132471 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 3.5553990835 -13.5753813346 -27.6942545416 + + + + Forming initial guess at 115.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5189458529441037 + + Starting SCF solution at 115.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5189458529441037 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5189458529441037 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5189458529441037 + + + Final RHF results + ------------------ + + Total SCF energy = -593.036659342074 + One-electron energy = -811.994457021679 + Two-electron energy = 219.476743532548 + Nuclear repulsion energy = -0.518945852944 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5189458529441037 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.09902296 -0.37809384 -0.77132471 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 3.5553990835 -13.5753813346 -27.6942545416 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.187126 -0.714494 -1.457592 -0.003631 0.001466 0.001616 + + Bq nuclear interaction energy = -0.5189458529441037 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.06682857 -0.37850792 -0.78812465 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 2.3994659261 -13.5902488005 -28.2974532083 + + + + Forming initial guess at 115.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5157735981841902 + + Starting SCF solution at 115.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5157735981841902 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5157735981841902 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5157735981841902 + + + Final RHF results + ------------------ + + Total SCF energy = -593.036492525658 + One-electron energy = -811.997459162493 + Two-electron energy = 219.476740235019 + Nuclear repulsion energy = -0.515773598184 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5157735981841902 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.06682857 -0.37850792 -0.78812465 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 2.3994659261 -13.5902488005 -28.2974532083 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.126288 -0.715276 -1.489340 -0.003608 0.001513 0.001674 + + Bq nuclear interaction energy = -0.5157735981841902 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.03482229 -0.37926112 -0.80355322 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.2502870214 -13.6172924248 -28.8514128004 + + + + Forming initial guess at 115.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5126206427189495 + + Starting SCF solution at 115.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5126206427189495 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5126206427189495 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5126206427189495 + + + Final RHF results + ------------------ + + Total SCF energy = -593.036326746298 + One-electron energy = -812.000442566116 + Two-electron energy = 219.476736462537 + Nuclear repulsion energy = -0.512620642719 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5126206427189495 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.03482229 -0.37926112 -0.80355322 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.2502870214 -13.6172924248 -28.8514128004 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.065805 -0.716700 -1.518495 -0.003588 0.001557 0.001732 + + Bq nuclear interaction energy = -0.5126206427189495 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.00300217 -0.38043626 -0.81743169 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1077922586 -13.6594854814 -29.3497163714 + + + + Forming initial guess at 115.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5094712819434352 + + Starting SCF solution at 115.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5094712819434352 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5094712819434352 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5094712819434352 + + + Final RHF results + ------------------ + + Total SCF energy = -593.036161174616 + One-electron energy = -812.003422176800 + Two-electron energy = 219.476732284127 + Nuclear repulsion energy = -0.509471281943 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5094712819434352 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 0.00300217 -0.38043626 -0.81743169 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1077922586 -13.6594854814 -29.3497163714 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K 0.005673 -0.718920 -1.544722 -0.003571 0.001598 0.001789 + + Bq nuclear interaction energy = -0.5094712819434352 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.02864257 -0.38211818 -0.82957866 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -1.0284055452 -13.7198743857 -29.7858508485 + + + + Forming initial guess at 116.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5063074151898497 + + Starting SCF solution at 116.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5063074151898497 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5063074151898497 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5063074151898497 + + + Final RHF results + ------------------ + + Total SCF energy = -593.035994854682 + One-electron energy = -812.006415218896 + Two-electron energy = 219.476727779403 + Nuclear repulsion energy = -0.506307415190 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5063074151898497 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.02864257 -0.38211818 -0.82957866 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -1.0284055452 -13.7198743857 -29.7858508485 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.054127 -0.722099 -1.567676 -0.003558 0.001635 0.001846 + + Bq nuclear interaction energy = -0.5063074151898497 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.06013176 -0.38438982 -0.83981713 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -2.1590184135 -13.8014371769 -30.1534607916 + + + + Forming initial guess at 116.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5031088231378503 + + Starting SCF solution at 116.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5031088231378503 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5031088231378503 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5031088231378503 + + + Final RHF results + ------------------ + + Total SCF energy = -593.035826718613 + One-electron energy = -812.009440933108 + Two-electron energy = 219.476723037633 + Nuclear repulsion energy = -0.503108823138 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.5031088231378503 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.06013176 -0.38438982 -0.83981713 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -2.1590184135 -13.8014371769 -30.1534607916 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.113633 -0.726391 -1.587024 -0.003549 0.001669 0.001901 + + Bq nuclear interaction energy = -0.5031088231378503 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.09149412 -0.38732734 -0.84798309 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -3.2850775063 -13.9069081152 -30.4466580260 + + + + Forming initial guess at 116.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4998535671010707 + + Starting SCF solution at 116.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4998535671010707 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4998535671010707 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4998535671010707 + + + Final RHF results + ------------------ + + Total SCF energy = -593.035655607678 + One-electron energy = -812.012520196808 + Two-electron energy = 219.476718156232 + Nuclear repulsion energy = -0.499853567101 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4998535671010707 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.09149412 -0.38732734 -0.84798309 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -3.2850775063 -13.9069081152 -30.4466580260 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.172899 -0.731943 -1.602456 -0.003544 0.001698 0.001955 + + Bq nuclear interaction energy = -0.4998535671010707 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.12276653 -0.39099455 -0.85393514 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -4.4079067650 -14.0385785637 -30.6603650119 + + + + Forming initial guess at 116.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4965185989167656 + + Starting SCF solution at 116.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4965185989167656 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4965185989167656 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4965185989167656 + + + Final RHF results + ------------------ + + Total SCF energy = -593.035480304507 + One-electron energy = -812.015674943703 + Two-electron energy = 219.476713238113 + Nuclear repulsion energy = -0.496518598917 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4965185989167656 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.12276653 -0.39099455 -0.85393514 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -4.4079067650 -14.0385785637 -30.6603650119 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.231995 -0.738873 -1.613703 -0.003544 0.001722 0.002006 + + Bq nuclear interaction energy = -0.4965185989167656 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.15399257 -0.39543722 -0.85756396 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -5.5290715488 -14.1980916760 -30.7906570099 + + + + Forming initial guess at 117.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4930806294478680 + + Starting SCF solution at 117.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4930806294478680 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4930806294478680 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4930806294478680 + + + Final RHF results + ------------------ + + Total SCF energy = -593.035299578914 + One-electron energy = -812.018927338026 + Two-electron energy = 219.476708388560 + Nuclear repulsion energy = -0.493080629448 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4930806294478680 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.15399257 -0.39543722 -0.85756396 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -5.5290715488 -14.1980916760 -30.7906570099 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.291004 -0.747268 -1.620561 -0.003547 0.001741 0.002055 + + Bq nuclear interaction energy = -0.4930806294478680 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.18522047 -0.40067780 -0.85880063 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -6.6503027886 -14.3862538644 -30.8350596691 + + + + Forming initial guess at 117.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4895168434585128 + + Starting SCF solution at 117.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4895168434585128 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4895168434585128 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4895168434585128 + + + Final RHF results + ------------------ + + Total SCF energy = -593.035112225670 + One-electron energy = -812.022299093961 + Two-electron energy = 219.476703711750 + Nuclear repulsion energy = -0.489516843459 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4895168434585128 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.18522047 -0.40067780 -0.85880063 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -6.6503027886 -14.3862538644 -30.8350596691 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.350016 -0.757171 -1.622898 -0.003554 0.001754 0.002102 + + Bq nuclear interaction energy = -0.4895168434585128 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.21650042 -0.40671136 -0.85762247 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -7.7734029562 -14.6028875658 -30.7927580207 + + + + Forming initial guess at 117.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4858060222343648 + + Starting SCF solution at 117.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4858060222343648 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4858060222343648 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4858060222343648 + + + Final RHF results + ------------------ + + Total SCF energy = -593.034917123758 + One-electron energy = -812.025810408322 + Two-electron energy = 219.476699306799 + Nuclear repulsion energy = -0.485806022234 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4858060222343648 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.21650042 -0.40671136 -0.85762247 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -7.7734029562 -14.6028875658 -30.7927580207 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.409126 -0.768573 -1.620671 -0.003566 0.001761 0.002144 + + Bq nuclear interaction energy = -0.4858060222343648 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.24788181 -0.41350317 -0.85405539 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -8.9001453614 -14.8467460802 -30.6646825438 + + + + Forming initial guess at 117.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4819292252951386 + + Starting SCF solution at 117.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4819292252951386 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4819292252951386 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4819292252951386 + + + Final RHF results + ------------------ + + Total SCF energy = -593.034713272372 + One-electron energy = -812.029479311908 + Two-electron energy = 219.476695264832 + Nuclear repulsion energy = -0.481929225295 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4819292252951386 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.24788181 -0.41350317 -0.85405539 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -8.9001453614 -14.8467460802 -30.6646825438 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.468429 -0.781408 -1.613931 -0.003581 0.001763 0.002183 + + Bq nuclear interaction energy = -0.4819292252951386 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.27941062 -0.42098841 -0.84817245 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -10.0321806720 -15.1155020724 -30.4534568185 + + + + Forming initial guess at 118.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4778705568623798 + + Starting SCF solution at 118.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4778705568623798 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4778705568623798 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4778705568623798 + + + Final RHF results + ------------------ + + Total SCF energy = -593.034499831398 + One-electron energy = -812.033320940828 + Two-electron energy = 219.476691666293 + Nuclear repulsion energy = -0.477870556862 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4778705568623798 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.27941062 -0.42098841 -0.84817245 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -10.0321806720 -15.1155020724 -30.4534568185 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.528010 -0.795553 -1.602814 -0.003599 0.001759 0.002217 + + Bq nuclear interaction energy = -0.4778705568623798 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.31112736 -0.42907389 -0.84008879 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -11.1709638081 -15.4058094717 -30.1632147419 + + + + Forming initial guess at 118.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4736178630523391 + + Starting SCF solution at 118.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4736178630523391 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4736178630523391 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4736178630523391 + + + Final RHF results + ------------------ + + Total SCF energy = -593.034276158151 + One-electron energy = -812.037346874197 + Two-electron energy = 219.476688579099 + Nuclear repulsion energy = -0.473617863052 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4736178630523391 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.31112736 -0.42907389 -0.84008879 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -11.1709638081 -15.4058094717 -30.1632147419 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.587945 -0.810832 -1.587538 -0.003621 0.001750 0.002247 + + Bq nuclear interaction energy = -0.4736178630523391 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.34306588 -0.43764148 -0.82995370 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -12.3177096988 -15.7134270347 -29.7993165828 + + + + Forming initial guess at 118.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4691627329139172 + + Starting SCF solution at 118.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4691627329139172 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4691627329139172 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4691627329139172 + + + Final RHF results + ------------------ + + Total SCF energy = -593.034041807473 + One-electron energy = -812.041565132639 + Two-electron energy = 219.476686058080 + Nuclear repulsion energy = -0.469162732914 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4691627329139172 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.34306588 -0.43764148 -0.82995370 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -12.3177096988 -15.7134270347 -29.7993165828 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.648301 -0.827022 -1.568385 -0.003646 0.001736 0.002272 + + Bq nuclear interaction energy = -0.4691627329139172 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.37525297 -0.44655275 -0.81794110 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -13.4733806112 -16.0333845627 -29.3680066708 + + + + Forming initial guess at 118.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4645001729511322 + + Starting SCF solution at 118.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4645001729511322 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4645001729511322 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4645001729511322 + + + Final RHF results + ------------------ + + Total SCF energy = -593.033796514641 + One-electron energy = -812.045980486864 + Two-electron energy = 219.476684145174 + Nuclear repulsion energy = -0.464500172951 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4645001729511322 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.37525297 -0.44655275 -0.81794110 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -13.4733806112 -16.0333845627 -29.3680066708 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.709125 -0.843862 -1.545685 -0.003673 0.001718 0.002292 + + Bq nuclear interaction energy = -0.4645001729511322 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.40770883 -0.45565422 -0.80423963 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -14.6387015416 -16.3601709573 -28.8760580983 + + + + Forming initial guess at 119.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4596287336575567 + + Starting SCF solution at 119.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4596287336575567 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4596287336575567 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4596287336575567 + + + Final RHF results + ------------------ + + Total SCF energy = -593.033540201973 + One-electron energy = -812.050594337605 + Two-electron energy = 219.476682869289 + Nuclear repulsion energy = -0.459628733658 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4596287336575567 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.40770883 -0.45565422 -0.80423963 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -14.6387015416 -16.3601709573 -28.8760580983 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.770458 -0.861062 -1.519793 -0.003702 0.001696 0.002305 + + Bq nuclear interaction energy = -0.4596287336575567 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.44044804 -0.46478269 -0.78904347 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -15.8141959348 -16.6879268099 -28.3304429648 + + + + Forming initial guess at 119.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4545497434884779 + + Starting SCF solution at 119.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4545497434884779 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4545497434884779 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4545497434884779 + + + Final RHF results + ------------------ + + Total SCF energy = -593.033272938467 + One-electron energy = -812.055405443356 + Two-electron energy = 219.476682248377 + Nuclear repulsion energy = -0.454549743488 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4545497434884779 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.44044804 -0.46478269 -0.78904347 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -15.8141959348 -16.6879268099 -28.3304429648 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.832326 -0.878312 -1.491076 -0.003733 0.001671 0.002314 + + Bq nuclear interaction energy = -0.4545497434884779 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.47348083 -0.47377046 -0.77254459 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -17.0002314556 -17.0106306626 -27.7380543440 + + + + Forming initial guess at 119.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4492669112120578 + + Starting SCF solution at 119.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4492669112120578 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4492669112120578 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4492669112120578 + + + Final RHF results + ------------------ + + Total SCF energy = -593.032994918816 + One-electron energy = -812.060410297240 + Two-electron energy = 219.476682289636 + Nuclear repulsion energy = -0.449266911212 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4492669112120578 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.47348083 -0.47377046 -0.77254459 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -17.0002314556 -17.0106306626 -27.7380543440 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.894749 -0.895296 -1.459898 -0.003765 0.001644 0.002316 + + Bq nuclear interaction energy = -0.4492669112120578 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.50681437 -0.48245020 -0.75492685 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -18.1970652793 -17.3222750125 -27.1054927318 + + + + Forming initial guess at 119.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4437859077357686 + + Starting SCF solution at 119.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4437859077357686 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4437859077357686 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4437859077357686 + + + Final RHF results + ------------------ + + Total SCF energy = -593.032706441460 + One-electron energy = -812.065603523968 + Two-electron energy = 219.476682990244 + Nuclear repulsion energy = -0.443785907736 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4437859077357686 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.50681437 -0.48245020 -0.75492685 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -18.1970652793 -17.3222750125 -27.1054927318 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -0.957740 -0.911699 -1.426605 -0.003798 0.001616 0.002312 + + Bq nuclear interaction energy = -0.4437859077357686 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.54045371 -0.49065965 -0.73636180 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -19.4048789032 -17.6170334041 -26.4389186325 + + + + Forming initial guess at 120.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4381137255800573 + + Starting SCF solution at 120.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4381137255800573 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4381137255800573 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4381137255800573 + + + Final RHF results + ------------------ + + Total SCF energy = -593.032407874681 + One-electron energy = -812.070978488542 + Two-electron energy = 219.476684339442 + Nuclear repulsion energy = -0.438113725580 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4381137255800573 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.54045371 -0.49065965 -0.73636180 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -19.4048789032 -17.6170334041 -26.4389186325 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.021309 -0.927212 -1.391522 -0.003831 0.001586 0.002301 + + Bq nuclear interaction energy = -0.4381137255800573 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.57440225 -0.49824607 -0.71700637 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -20.6237943996 -17.8894225632 -25.7439658970 + + + + Forming initial guess at 120.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4322588080130839 + + Starting SCF solution at 120.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4322588080130839 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4322588080130839 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4322588080130839 + + + Final RHF results + ------------------ + + Total SCF energy = -593.032099663507 + One-electron energy = -812.076527173440 + Two-electron energy = 219.476686317946 + Nuclear repulsion energy = -0.432258808013 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4322588080130839 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.57440225 -0.49824607 -0.71700637 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -20.6237943996 -17.8894225632 -25.7439658970 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.085463 -0.941549 -1.354946 -0.003865 0.001556 0.002285 + + Bq nuclear interaction energy = -0.4322588080130839 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.60866150 -0.50507081 -0.69700183 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -21.8538654807 -18.1344632671 -25.0257071501 + + + + Forming initial guess at 120.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4262307235322406 + + Starting SCF solution at 120.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4262307235322406 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4262307235322406 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4262307235322406 + + + Final RHF results + ------------------ + + Total SCF energy = -593.031782312422 + One-electron energy = -812.082240488382 + Two-electron energy = 219.476688899492 + Nuclear repulsion energy = -0.426230723532 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4262307235322406 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.60866150 -0.50507081 -0.69700183 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -21.8538654807 -18.1344632671 -25.0257071501 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.150203 -0.954445 -1.317142 -0.003898 0.001527 0.002262 + + Bq nuclear interaction energy = -0.4262307235322406 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.64322995 -0.51101369 -0.67647408 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -23.0950386934 -18.3478413129 -24.2886624599 + + + + Forming initial guess at 120.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4200400602970190 + + Starting SCF solution at 120.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4200400602970190 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4200400602970190 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4200400602970190 + + + Final RHF results + ------------------ + + Total SCF energy = -593.031456379887 + One-electron energy = -812.088108370951 + Two-electron energy = 219.476692051361 + Nuclear repulsion energy = -0.420040060297 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4200400602970190 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.64322995 -0.51101369 -0.67647408 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -23.0950386934 -18.3478413129 -24.2886624599 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.215528 -0.965676 -1.278351 -0.003931 0.001497 0.002233 + + Bq nuclear interaction energy = -0.4200400602970190 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.67810114 -0.51597752 -0.65553486 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -24.3470816104 -18.5260665915 -23.5368440433 + + + + Forming initial guess at 121.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4136990903388341 + + Starting SCF solution at 121.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4136990903388341 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4136990903388341 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4136990903388341 + + + Final RHF results + ------------------ + + Total SCF energy = -593.031122513242 + One-electron energy = -812.094119157151 + Two-electron energy = 219.476695734248 + Nuclear repulsion energy = -0.413699090339 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4136990903388341 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.67810114 -0.51597752 -0.65553486 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -24.3470816104 -18.5260665915 -23.5368440433 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.281425 -0.975056 -1.238781 -0.003963 0.001469 0.002198 + + Bq nuclear interaction energy = -0.4136990903388341 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.71326064 -0.51989229 -0.63428388 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -25.6094762161 -18.6666254535 -22.7738320695 + + + + Forming initial guess at 121.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4072220734052298 + + Starting SCF solution at 121.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4072220734052298 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4072220734052298 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4072220734052298 + + + Final RHF results + ------------------ + + Total SCF energy = -593.030781464651 + One-electron energy = -812.100259294803 + Two-electron energy = 219.476699903557 + Nuclear repulsion energy = -0.407222073405 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4072220734052298 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.71326064 -0.51989229 -0.63428388 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -25.6094762161 -18.6666254535 -22.7738320695 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.347867 -0.982454 -1.198623 -0.003994 0.001442 0.002157 + + Bq nuclear interaction energy = -0.4072220734052298 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.74868209 -0.52271907 -0.61281174 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -26.8812760526 -18.7681203837 -22.0028792082 + + + + Forming initial guess at 121.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4006260596490877 + + Starting SCF solution at 121.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4006260596490877 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4006260596490877 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4006260596490877 + + + Final RHF results + ------------------ + + Total SCF energy = -593.030434133416 + One-electron energy = -812.106512582808 + Two-electron energy = 219.476704509041 + Nuclear repulsion energy = -0.400626059649 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.4006260596490877 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.74868209 -0.52271907 -0.61281174 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -26.8812760526 -18.7681203837 -22.0028792082 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.414804 -0.987796 -1.158046 -0.004024 0.001417 0.002111 + + Bq nuclear interaction energy = -0.4006260596490877 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.78432216 -0.52445345 -0.59120361 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -28.1609252450 -18.8303930155 -21.2270438062 + + + + Forming initial guess at 121.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3939318437928053 + + Starting SCF solution at 121.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3939318437928053 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3939318437928053 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3939318437928053 + + + Final RHF results + ------------------ + + Total SCF energy = -593.030081616079 + One-electron energy = -812.112859268028 + Two-electron energy = 219.476709495742 + Nuclear repulsion energy = -0.393931843793 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3939318437928053 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.78432216 -0.52445345 -0.59120361 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -28.1609252450 -18.8303930155 -21.2270438062 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.482154 -0.991073 -1.117213 -0.004052 0.001393 0.002060 + + Bq nuclear interaction energy = -0.3939318437928053 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.82011430 -0.52512853 -0.56954383 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -29.4460349876 -18.8546315394 -20.4493538033 + + + + Forming initial guess at 122.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3871650128684492 + + Starting SCF solution at 122.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3871650128684492 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3871650128684492 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3871650128684492 + + + Final RHF results + ------------------ + + Total SCF energy = -593.029725261647 + One-electron energy = -812.119275052475 + Two-electron energy = 219.476714803696 + Nuclear repulsion energy = -0.387165012868 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3871650128684492 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.82011430 -0.52512853 -0.56954383 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -29.4460349876 -18.8546315394 -20.4493538033 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.549791 -0.992349 -1.076282 -0.004078 0.001372 0.002004 + + Bq nuclear interaction energy = -0.3871650128684492 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.85596116 -0.52481771 -0.54792142 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -30.7331090090 -18.8434716684 -19.6730057417 + + + + Forming initial guess at 122.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3803574745589781 + + Starting SCF solution at 122.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3803574745589781 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3803574745589781 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3803574745589781 + + + Final RHF results + ------------------ + + Total SCF energy = -593.029366751988 + One-electron energy = -812.125729645903 + Two-electron energy = 219.476720368474 + Nuclear repulsion energy = -0.380357474559 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3803574745589781 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.85596116 -0.52481771 -0.54792142 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -30.7331090090 -18.8434716684 -19.6730057417 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.617532 -0.991762 -1.035421 -0.004101 0.001352 0.001944 + + Bq nuclear interaction energy = -0.3803574745589781 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.89172505 -0.52363787 -0.52643682 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -32.0172041045 -18.8011098194 -18.9016055344 + + + + Forming initial guess at 122.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3735491893977438 + + Starting SCF solution at 122.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3735491893977438 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3735491893977438 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3735491893977438 + + + Final RHF results + ------------------ + + Total SCF energy = -593.029008193042 + One-electron energy = -812.132185123418 + Two-electron energy = 219.476726119774 + Nuclear repulsion energy = -0.373549189398 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3735491893977438 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.89172505 -0.52363787 -0.52643682 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -32.0172041045 -18.8011098194 -18.9016055344 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.685116 -0.989532 -0.994821 -0.004122 0.001335 0.001881 + + Bq nuclear interaction energy = -0.3735491893977438 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.92721622 -0.52175361 -0.50520996 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -33.2915071116 -18.7334557337 -18.1394593963 + + + + Forming initial guess at 122.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3667903216796241 + + Starting SCF solution at 122.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3667903216796241 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3667903216796241 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3667903216796241 + + + Final RHF results + ------------------ + + Total SCF energy = -593.028652228126 + One-electron energy = -812.138593887695 + Two-electron energy = 219.476731981249 + Nuclear repulsion energy = -0.366790321680 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3667903216796241 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.92721622 -0.52175361 -0.50520996 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -33.2915071116 -18.7334557337 -18.1394593963 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.752185 -0.985971 -0.954708 -0.004140 0.001319 0.001816 + + Bq nuclear interaction energy = -0.3667903216796241 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.96217819 -0.51938346 -0.48438999 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -34.5468096184 -18.6483558599 -17.3919227390 + + + + Forming initial guess at 122.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3601439349586630 + + Starting SCF solution at 122.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3601439349586630 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3601439349586630 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3601439349586630 + + + Final RHF results + ------------------ + + Total SCF energy = -593.028302179735 + One-electron energy = -812.144896113129 + Two-electron energy = 219.476737868353 + Nuclear repulsion energy = -0.360143934959 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3601439349586630 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.96217819 -0.51938346 -0.48438999 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -34.5468096184 -18.6483558599 -17.3919227390 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.818253 -0.981492 -0.915364 -0.004155 0.001305 0.001750 + + Bq nuclear interaction energy = -0.3601439349586630 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.99627016 -0.51680878 -0.46416664 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -35.7708746920 -18.5559125280 -16.6658076428 + + + + Forming initial guess at 123.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3536892298241894 + + Starting SCF solution at 123.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3536892298241894 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3536892298241894 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3536892298241894 + + + Final RHF results + ------------------ + + Total SCF energy = -593.027962220247 + One-electron energy = -812.151016675706 + Two-electron energy = 219.476743685283 + Nuclear repulsion energy = -0.353689229824 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3536892298241894 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.99627016 -0.51680878 -0.46416664 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -35.7708746920 -18.5559125280 -16.6658076428 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.882678 -0.976627 -0.877148 -0.004166 0.001293 0.001683 + + Bq nuclear interaction energy = -0.3536892298241894 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.02904721 -0.51438531 -0.44478265 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -36.9477278991 -18.4688985330 -15.9698292688 + + + + Forming initial guess at 123.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3475250817179623 + + Starting SCF solution at 123.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3475250817179623 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3475250817179623 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3475250817179623 + + + Final RHF results + ------------------ + + Total SCF energy = -593.027637558128 + One-electron energy = -812.156861797129 + Two-electron energy = 219.476749320719 + Nuclear repulsion energy = -0.347525081718 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3475250817179623 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.02904721 -0.51438531 -0.44478265 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -36.9477278991 -18.4688985330 -15.9698292688 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.944617 -0.972047 -0.840517 -0.004174 0.001281 0.001618 + + Bq nuclear interaction energy = -0.3475250817179623 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.05994168 -0.51255574 -0.42654548 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -38.0569875154 -18.4032080532 -15.3150273901 + + + + Forming initial guess at 123.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3417732308822732 + + Starting SCF solution at 123.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3417732308822732 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3417732308822732 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3417732308822732 + + + Final RHF results + ------------------ + + Total SCF energy = -593.027334606111 + One-electron energy = -812.162316019046 + Two-electron energy = 219.476754643818 + Nuclear repulsion energy = -0.341773230882 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3417732308822732 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.05994168 -0.51255574 -0.42654548 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -38.0569875154 -18.4032080532 -15.3150273901 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -2.002999 -0.968590 -0.806054 -0.004179 0.001271 0.001556 + + Bq nuclear interaction energy = -0.3417732308822732 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.08825278 -0.51185862 -0.40983449 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -39.0734915335 -18.3781783660 -14.7150228454 + + + + Forming initial guess at 123.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3365797478915141 + + Starting SCF solution at 123.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3365797478915141 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3365797478915141 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3365797478915141 + + + Final RHF results + ------------------ + + Total SCF energy = -593.027061058347 + One-electron energy = -812.167240811829 + Two-electron energy = 219.476759501373 + Nuclear repulsion energy = -0.336579747892 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3365797478915141 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.08825278 -0.51185862 -0.40983449 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -39.0734915335 -18.3781783660 -14.7150228454 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -2.056500 -0.967273 -0.774475 -0.004181 0.001260 0.001499 + + Bq nuclear interaction energy = -0.3365797478915141 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.11315698 -0.51292492 -0.39509667 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -39.9676716604 -18.4164633104 -14.1858645614 + + + + Forming initial guess at 123.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3321123448490053 + + Starting SCF solution at 123.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3321123448490053 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3321123448490053 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3321123448490053 + + + Final RHF results + ------------------ + + Total SCF energy = -593.026825749025 + One-electron energy = -812.171477121883 + Two-electron energy = 219.476763717707 + Nuclear repulsion energy = -0.332112344849 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3321123448490053 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.11315698 -0.51292492 -0.39509667 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -39.9676716604 -18.4164633104 -14.1858645614 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -2.103562 -0.969288 -0.746624 -0.004180 0.001248 0.001451 + + Bq nuclear interaction energy = -0.3321123448490053 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.13375595 -0.51644900 -0.38282192 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -40.7072737567 -18.5429946664 -13.7451422336 + + + + Forming initial guess at 124.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3285503656789115 + + Starting SCF solution at 124.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3285503656789115 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3285503656789115 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3285503656789115 + + + Final RHF results + ------------------ + + Total SCF energy = -593.026638125205 + One-electron energy = -812.174854862983 + Two-electron energy = 219.476767103456 + Nuclear repulsion energy = -0.328550365679 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3285503656789115 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.13375595 -0.51644900 -0.38282192 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -40.7072737567 -18.5429946664 -13.7451422336 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -2.142488 -0.975947 -0.723429 -0.004178 0.001234 0.001412 + + Bq nuclear interaction energy = -0.3285503656789115 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.14917546 -0.52312199 -0.37349060 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -41.2609079552 -18.7825870050 -13.4101030374 + + + + Forming initial guess at 124.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3260650519816755 + + Starting SCF solution at 124.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3260650519816755 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3260650519816755 + + + Final RHF results + ------------------ + + Total SCF energy = -593.026507206370 + One-electron energy = -812.177209257842 + Two-electron energy = 219.476767103454 + Nuclear repulsion energy = -0.326065051982 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3260650519816755 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.14917546 -0.52312199 -0.37349060 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -41.2609079552 -18.7825870050 -13.4101030374 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -2.171627 -0.988557 -0.705795 -0.004175 0.001217 0.001386 + + Bq nuclear interaction energy = -0.3260650519816755 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.15871039 -0.53352597 -0.36749599 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -41.6032575137 -19.1561398137 -13.1948675646 + + + + Forming initial guess at 124.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3247912826766112 + + Starting SCF solution at 124.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3247912826766112 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3247912826766112 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3247912826766112 + + + Final RHF results + ------------------ + + Total SCF energy = -593.026440101789 + One-electron energy = -812.178420358580 + Two-electron energy = 219.476771539468 + Nuclear repulsion energy = -0.324791282677 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3247912826766112 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.15871039 -0.53352597 -0.36749599 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -41.6032575137 -19.1561398137 -13.1948675646 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -2.189645 -1.008218 -0.694467 -0.004171 0.001196 0.001376 + + Bq nuclear interaction energy = -0.3247912826766112 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.16197989 -0.54800992 -0.36506145 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -41.7206483891 -19.6761830339 -13.1074562297 + + + + Forming initial guess at 124.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3247974900298223 + + Starting SCF solution at 124.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3247974900298223 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3247974900298223 + + + Final RHF results + ------------------ + + Total SCF energy = -593.026440413914 + One-electron energy = -812.178414463353 + Two-electron energy = 219.476771539469 + Nuclear repulsion energy = -0.324797490030 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3247974900298223 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.16197989 -0.54800992 -0.36506145 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -41.7206483891 -19.6761830339 -13.1074562297 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -2.195824 -1.035589 -0.689866 -0.004168 0.001172 0.001382 + + Bq nuclear interaction energy = -0.3247974900298223 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.15903370 -0.56658864 -0.36618463 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -41.6148658312 -20.3432481214 -13.1477836167 + + + + Forming initial guess at 124.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3260657957083717 + + Starting SCF solution at 124.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3260657957083717 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3260657957083717 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3260657957083717 + + + Final RHF results + ------------------ + + Total SCF energy = -593.026507206377 + One-electron energy = -812.177210322069 + Two-electron energy = 219.476768911401 + Nuclear repulsion energy = -0.326065795708 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3260657957083717 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.15903370 -0.56658864 -0.36618463 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -41.6148658312 -20.3432481214 -13.1477836167 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -2.190256 -1.070697 -0.691989 -0.004164 0.001143 0.001405 + + Bq nuclear interaction energy = -0.3260657957083717 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.15036098 -0.58890878 -0.37063511 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -41.3034735860 -21.1446483012 -13.3075770730 + + + + Forming initial guess at 125.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3284912462426449 + + Starting SCF solution at 125.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3284912462426449 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3284912462426449 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3284912462426449 + + + Final RHF results + ------------------ + + Total SCF energy = -593.026634952451 + One-electron energy = -812.174910700455 + Two-electron energy = 219.476766994247 + Nuclear repulsion energy = -0.328491246243 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3284912462426449 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.15036098 -0.58890878 -0.37063511 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -41.3034735860 -21.1446483012 -13.3075770730 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -2.173867 -1.112876 -0.700399 -0.004161 0.001111 0.001445 + + Bq nuclear interaction energy = -0.3284912462426449 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.13679447 -0.61429971 -0.37801032 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -40.8163708821 -22.0563044486 -13.5723827357 + + + + Forming initial guess at 125.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3319014482680415 + + Starting SCF solution at 125.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3319014482680415 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3319014482680415 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3319014482680415 + + + Final RHF results + ------------------ + + Total SCF energy = -593.026814575877 + One-electron energy = -812.171676218197 + Two-electron energy = 219.476763090589 + Nuclear repulsion energy = -0.331901448268 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3319014482680415 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.13679447 -0.61429971 -0.37801032 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -40.8163708821 -22.0563044486 -13.5723827357 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -2.148230 -1.160858 -0.714336 -0.004156 0.001077 0.001500 + + Bq nuclear interaction energy = -0.3319014482680415 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.11935770 -0.64187385 -0.38782441 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -40.1903073706 -23.0463483981 -13.9247556186 + + + + Forming initial guess at 125.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3360871590160203 + + Starting SCF solution at 125.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3360871590160203 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3360871590160203 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3360871590160203 + + + Final RHF results + ------------------ + + Total SCF energy = -593.027035059042 + One-electron energy = -812.167706478367 + Two-electron energy = 219.476758578341 + Nuclear repulsion energy = -0.336087159016 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3360871590160203 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.11935770 -0.64187385 -0.38782441 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -40.1903073706 -23.0463483981 -13.9247556186 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -2.115279 -1.212966 -0.732882 -0.004151 0.001041 0.001568 + + Bq nuclear interaction energy = -0.3360871590160203 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.09912681 -0.67061753 -0.39959156 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -39.4639215998 -24.0783842701 -14.3472524866 + + + + Forming initial guess at 125.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3408303929629629 + + Starting SCF solution at 125.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3408303929629629 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3408303929629629 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3408303929629629 + + + Final RHF results + ------------------ + + Total SCF energy = -593.027284923669 + One-electron energy = -812.163207551533 + Two-electron energy = 219.476753020828 + Nuclear repulsion energy = -0.340830392963 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3408303929629629 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.09912681 -0.67061753 -0.39959156 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -39.4639215998 -24.0783842701 -14.3472524866 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -2.077049 -1.267283 -0.755119 -0.004144 0.001005 0.001646 + + Bq nuclear interaction energy = -0.3408303929629629 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.07714740 -0.69943956 -0.41288153 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -38.6747552508 -25.1132332207 -14.8244261809 + + + + Forming initial guess at 126.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3459208928227870 + + Starting SCF solution at 126.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3459208928227870 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3459208928227870 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3459208928227870 + + + Final RHF results + ------------------ + + Total SCF energy = -593.027553097990 + One-electron energy = -812.158379004182 + Two-electron energy = 219.476746799016 + Nuclear repulsion energy = -0.345920892823 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3459208928227870 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.07714740 -0.69943956 -0.41288153 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -38.6747552508 -25.1132332207 -14.8244261809 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -2.035513 -1.321749 -0.780233 -0.004135 0.000971 0.001731 + + Bq nuclear interaction energy = -0.3459208928227870 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.05440572 -0.72717833 -0.42734669 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -37.8582199182 -26.1091881590 -15.3437948536 + + + + Forming initial guess at 126.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3511623957554222 + + Starting SCF solution at 126.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3511623957554222 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3511623957554222 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3511623957554222 + + + Final RHF results + ------------------ + + Total SCF energy = -593.027829246390 + One-electron energy = -812.153406795608 + Two-electron energy = 219.476739944974 + Nuclear repulsion energy = -0.351162395755 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3511623957554222 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.05440572 -0.72717833 -0.42734669 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -37.8582199182 -26.1091881590 -15.3437948536 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.992538 -1.374168 -0.807568 -0.004125 0.000940 0.001821 + + Bq nuclear interaction energy = -0.3511623957554222 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.03183203 -0.75258846 -0.44272989 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -37.0477164259 -27.0215336348 -15.8961255517 + + + + Forming initial guess at 126.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3563725088253709 + + Starting SCF solution at 126.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3563725088253709 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3563725088253709 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3563725088253709 + + + Final RHF results + ------------------ + + Total SCF energy = -593.028103762773 + One-electron energy = -812.148463931798 + Two-electron energy = 219.476732677850 + Nuclear repulsion energy = -0.356372508825 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3563725088253709 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.03183203 -0.75258846 -0.44272989 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -37.0477164259 -27.0215336348 -15.8961255517 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.949880 -1.422186 -0.836638 -0.004114 0.000915 0.001911 + + Bq nuclear interaction energy = -0.3563725088253709 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.01030855 -0.77433825 -0.45886289 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -36.2749200982 -27.8024553584 -16.4753775390 + + + + Forming initial guess at 126.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3613813164460092 + + Starting SCF solution at 126.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3613813164460092 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3613813164460092 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3613813164460092 + + + Final RHF results + ------------------ + + Total SCF energy = -593.028367696885 + One-electron energy = -812.143711553298 + Two-electron energy = 219.476725172859 + Nuclear repulsion energy = -0.361381316446 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3613813164460092 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.01030855 -0.77433825 -0.45886289 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -36.2749200982 -27.8024553584 -16.4753775390 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.909206 -1.463287 -0.867125 -0.004103 0.000897 0.001999 + + Bq nuclear interaction energy = -0.3613813164460092 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.99065731 -0.79105322 -0.47566051 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -35.5693463029 -28.4026026041 -17.0784924930 + + + + Forming initial guess at 126.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3660329004154260 + + Starting SCF solution at 126.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3660329004154260 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3660329004154260 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3660329004154260 + + + Final RHF results + ------------------ + + Total SCF energy = -593.028612834549 + One-electron energy = -812.139297596328 + Two-electron energy = 219.476717662194 + Nuclear repulsion energy = -0.366032900415 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3660329004154260 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.99065731 -0.79105322 -0.47566051 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -35.5693463029 -28.4026026041 -17.0784924930 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.872071 -1.494874 -0.898868 -0.004094 0.000888 0.002081 + + Bq nuclear interaction energy = -0.3660329004154260 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.97359253 -0.80143318 -0.49311055 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -34.9566388983 -28.7752930766 -17.7050326349 + + + + Forming initial guess at 127.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3701920303773548 + + Starting SCF solution at 127.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3701920303773548 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3701920303773548 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3701920303773548 + + + Final RHF results + ------------------ + + Total SCF energy = -593.028832050223 + One-electron energy = -812.135350389216 + Two-electron energy = 219.476710369371 + Nuclear repulsion energy = -0.370192030377 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3701920303773548 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.97359253 -0.80143318 -0.49311055 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -34.9566388983 -28.7752930766 -17.7050326349 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.839823 -1.514489 -0.931844 -0.004088 0.000892 0.002155 + + Bq nuclear interaction energy = -0.3701920303773548 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.95964075 -0.80444045 -0.51125616 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -34.4557033575 -28.8832684248 -18.3565468355 + + + + Forming initial guess at 127.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3737553608175778 + + Starting SCF solution at 127.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3737553608175778 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3737553608175778 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3737553608175778 + + + Final RHF results + ------------------ + + Total SCF energy = -593.029019897216 + One-electron energy = -812.131968038209 + Two-electron energy = 219.476703501810 + Nuclear repulsion energy = -0.373755360818 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3737553608175778 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.95964075 -0.80444045 -0.51125616 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -34.4557033575 -28.8832684248 -18.3565468355 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.813458 -1.520172 -0.966134 -0.004086 0.000909 0.002218 + + Bq nuclear interaction energy = -0.3737553608175778 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.94905862 -0.79950518 -0.53016792 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -34.0757540922 -28.7060685386 -19.0355699027 + + + + Forming initial guess at 127.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3766626133335701 + + Starting SCF solution at 127.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3766626133335701 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3766626133335701 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3766626133335701 + + + Final RHF results + ------------------ + + Total SCF energy = -593.029173197173 + One-electron energy = -812.129207793526 + Two-electron energy = 219.476697209687 + Nuclear repulsion energy = -0.376662613334 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3766626133335701 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.94905862 -0.79950518 -0.53016792 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -34.0757540922 -28.7060685386 -19.0355699027 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.793461 -1.510846 -1.001872 -0.004090 0.000942 0.002269 + + Bq nuclear interaction energy = -0.3766626133335701 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.94179348 -0.78665629 -0.54990902 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -33.8149006361 -28.2447318725 -19.7443699023 + + + + Forming initial guess at 127.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3789018405546567 + + Starting SCF solution at 127.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3789018405546567 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3789018405546567 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3789018405546567 + + + Final RHF results + ------------------ + + Total SCF energy = -593.029291317730 + One-electron energy = -812.127081047768 + Two-electron energy = 219.476691570593 + Nuclear repulsion energy = -0.378901840555 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3789018405546567 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.94179348 -0.78665629 -0.54990902 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -33.8149006361 -28.2447318725 -19.7443699023 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.779732 -1.486565 -1.039177 -0.004100 0.000991 0.002307 + + Bq nuclear interaction energy = -0.3789018405546567 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.93751555 -0.76650557 -0.57050545 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -33.6613025210 -27.5212242623 -20.4838806409 + + + + Forming initial guess at 128.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3805051055666324 + + Starting SCF solution at 128.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3805051055666324 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3805051055666324 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3805051055666324 + + + Final RHF results + ------------------ + + Total SCF energy = -593.029375945206 + One-electron energy = -812.125557429272 + Two-electron energy = 219.476686589632 + Nuclear repulsion energy = -0.380505105567 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3805051055666324 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.93751555 -0.76650557 -0.57050545 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -33.6613025210 -27.5212242623 -20.4838806409 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.771648 -1.448485 -1.078099 -0.004115 0.001053 0.002334 + + Bq nuclear interaction energy = -0.3805051055666324 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.93571110 -0.74008537 -0.59193559 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -33.5965141680 -26.5726126711 -21.2533251493 + + + + Forming initial guess at 128.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3815362670194438 + + Starting SCF solution at 128.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3815362670194438 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3815362670194438 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3815362670194438 + + + Final RHF results + ------------------ + + Total SCF energy = -593.029430441191 + One-electron energy = -812.124576395321 + Two-electron energy = 219.476682221149 + Nuclear repulsion energy = -0.381536267019 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3815362670194438 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.93571110 -0.74008537 -0.59193559 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -33.5965141680 -26.5726126711 -21.2533251493 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.768238 -1.398559 -1.118596 -0.004135 0.001128 0.002351 + + Bq nuclear interaction energy = -0.3815362670194438 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.93579640 -0.70861806 -0.61413846 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -33.5995767326 -25.4427854415 -22.0505149216 + + + + Forming initial guess at 128.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3820759516025390 + + Starting SCF solution at 128.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3820759516025390 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3820759516025390 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3820759516025390 + + + Final RHF results + ------------------ + + Total SCF energy = -593.029459050909 + One-electron energy = -812.124061489909 + Two-electron energy = 219.476678390602 + Nuclear repulsion energy = -0.382075951603 + + Time for solution = 0.1s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3820759516025390 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.93579640 -0.70861806 -0.61413846 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -33.5995767326 -25.4427854415 -22.0505149216 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.768399 -1.339094 -1.160553 -0.004157 0.001212 0.002360 + + Bq nuclear interaction energy = -0.3820759516025390 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.93721113 -0.67331467 -0.63702866 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -33.6503724501 -24.1752244838 -22.8723828249 + + + + Forming initial guess at 128.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3822080006234503 + + Starting SCF solution at 128.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3822080006234503 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3822080006234503 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3822080006234503 + + + Final RHF results + ------------------ + + Total SCF energy = -593.029466189359 + One-electron energy = -812.123933202711 + Two-electron energy = 219.476675013976 + Nuclear repulsion energy = -0.382208000623 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3822080006234503 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.93721113 -0.67331467 -0.63702866 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -33.6503724501 -24.1752244838 -22.8723828249 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.771072 -1.272380 -1.203810 -0.004181 0.001302 0.002362 + + Bq nuclear interaction energy = -0.3822080006234503 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.93947290 -0.63525235 -0.66050840 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -33.7315806247 -22.8086044901 -23.7154180132 + + + + Forming initial guess at 129.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3820102536160562 + + Starting SCF solution at 129.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3820102536160562 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3820102536160562 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3820102536160562 + + + Final RHF results + ------------------ + + Total SCF energy = -593.029455955554 + One-electron energy = -812.124117713615 + Two-electron energy = 219.476672011677 + Nuclear repulsion energy = -0.382010253616 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3820102536160562 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.93947290 -0.63525235 -0.66050840 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -33.7315806247 -22.8086044901 -23.7154180132 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.775346 -1.200453 -1.248180 -0.004206 0.001397 0.002359 + + Bq nuclear interaction energy = -0.3820102536160562 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.94219742 -0.59532659 -0.68447369 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -33.8294039499 -21.3750785081 -24.5758868489 + + + + Forming initial guess at 129.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3815501767716089 + + Starting SCF solution at 129.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3815501767716089 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3815501767716089 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3815501767716089 + + + Final RHF results + ------------------ + + Total SCF energy = -593.029431902235 + One-electron energy = -812.124551042149 + Two-electron energy = 219.476669316686 + Nuclear repulsion energy = -0.381550176772 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3815501767716089 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.94219742 -0.59532659 -0.68447369 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -33.8294039499 -21.3750785081 -24.5758868489 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.780495 -1.125004 -1.293468 -0.004230 0.001494 0.002353 + + Bq nuclear interaction energy = -0.3815501767716089 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.94509811 -0.55425220 -0.70881461 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -33.9335527458 -19.9003109149 -25.4498424963 + + + + Forming initial guess at 129.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3808832792106230 + + Starting SCF solution at 129.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3808832792106230 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3808832792106230 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3808832792106230 + + + Final RHF results + ------------------ + + Total SCF energy = -593.029396952324 + One-electron energy = -812.125180550455 + Two-electron energy = 219.476666877342 + Nuclear repulsion energy = -0.380883279211 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3808832792106230 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.94509811 -0.55425220 -0.70881461 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -33.9335527458 -19.9003109149 -25.4498424963 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.785976 -1.047385 -1.339465 -0.004253 0.001591 0.002344 + + Bq nuclear interaction energy = -0.3808832792106230 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.94797691 -0.51258769 -0.73341111 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -34.0369153071 -18.4043552612 -26.3329745008 + + + + Forming initial guess at 129.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3800523142167131 + + Starting SCF solution at 129.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3800523142167131 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3800523142167131 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3800523142167131 + + + Final RHF results + ------------------ + + Total SCF energy = -593.029353356816 + One-electron energy = -812.125965702468 + Two-electron energy = 219.476664659869 + Nuclear repulsion energy = -0.380052314217 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3800523142167131 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.94797691 -0.51258769 -0.73341111 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -34.0369153071 -18.4043552612 -26.3329745008 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.791417 -0.968650 -1.385946 -0.004274 0.001689 0.002334 + + Bq nuclear interaction energy = -0.3800523142167131 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.95071348 -0.47076692 -0.75812601 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -34.1351713912 -16.9027892290 -27.2203579390 + + + + Forming initial guess at 130.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3790876173282822 + + Starting SCF solution at 130.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3790876173282822 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3790876173282822 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3790876173282822 + + + Final RHF results + ------------------ + + Total SCF energy = -593.029302712498 + One-electron energy = -812.126877744092 + Two-electron energy = 219.476662648922 + Nuclear repulsion energy = -0.379087617328 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3790876173282822 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.95071348 -0.47076692 -0.75812601 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -34.1351713912 -16.9027892290 -27.2203579390 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.796588 -0.889620 -1.432650 -0.004293 0.001784 0.002322 + + Bq nuclear interaction energy = -0.3790876173282822 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.95325606 -0.42912954 -0.78279668 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -34.2264620947 -15.4078074950 -28.1061533679 + + + + Forming initial guess at 130.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3780071877030340 + + Starting SCF solution at 130.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3780071877030340 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3780071877030340 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3780071877030340 + + + Final RHF results + ------------------ + + Total SCF energy = -593.029245966142 + One-electron energy = -812.127899627661 + Two-electron energy = 219.476660849222 + Nuclear repulsion energy = -0.378007187703 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3780071877030340 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.95325606 -0.42912954 -0.78279668 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -34.2264620947 -15.4078074950 -28.1061533679 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.801393 -0.810937 -1.479271 -0.004309 0.001877 0.002310 + + Bq nuclear interaction energy = -0.3780071877030340 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.95561453 -0.38794694 -0.80722645 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -34.3111425996 -13.9291550432 -28.9832991566 + + + + Forming initial guess at 130.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3768169699913269 + + Starting SCF solution at 130.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3768169699913269 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3768169699913269 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3768169699913269 + + + Final RHF results + ------------------ + + Total SCF energy = -593.029183429385 + One-electron energy = -812.129025743704 + Two-electron energy = 219.476659284311 + Nuclear repulsion energy = -0.376816969991 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3768169699913269 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.95561453 -0.38794694 -0.80722645 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -34.3111425996 -13.9291550432 -28.9832991566 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.805850 -0.733113 -1.525437 -0.004323 0.001967 0.002296 + + Bq nuclear interaction energy = -0.3768169699913269 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.95785543 -0.34744308 -0.83117686 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -34.3916016659 -12.4748722515 -29.8432338885 + + + + Forming initial guess at 130.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3755111261140085 + + Starting SCF solution at 130.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3755111261140085 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3755111261140085 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3755111261140085 + + + Final RHF results + ------------------ + + Total SCF energy = -593.029114793081 + One-electron energy = -812.130261662679 + Two-electron energy = 219.476657995712 + Nuclear repulsion energy = -0.375511126114 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3755111261140085 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.95785543 -0.34744308 -0.83117686 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -34.3916016659 -12.4748722515 -29.8432338885 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.810084 -0.656572 -1.570697 -0.004335 0.002053 0.002281 + + Bq nuclear interaction energy = -0.3755111261140085 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.96009778 -0.30781003 -0.85436197 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -34.4721128334 -11.0518556919 -30.6756903681 + + + + Forming initial guess at 130.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3740723603139554 + + Starting SCF solution at 130.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3740723603139554 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3740723603139554 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3740723603139554 + + + Final RHF results + ------------------ + + Total SCF energy = -593.029039144383 + One-electron energy = -812.131623825893 + Two-electron energy = 219.476657041825 + Nuclear repulsion energy = -0.374072360314 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3740723603139554 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.96009778 -0.30781003 -0.85436197 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -34.4721128334 -11.0518556919 -30.6756903681 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.814322 -0.581677 -1.614510 -0.004345 0.002135 0.002265 + + Bq nuclear interaction energy = -0.3740723603139554 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.96250860 -0.26921872 -0.87644602 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -34.5586729706 -9.6662426696 -31.4686137783 + + + + Forming initial guess at 131.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3724726870057886 + + Starting SCF solution at 131.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3724726870057886 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3724726870057886 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3724726870057886 + + + Final RHF results + ------------------ + + Total SCF energy = -593.028955007264 + One-electron energy = -812.133138815903 + Two-electron energy = 219.476656495645 + Nuclear repulsion energy = -0.372472687006 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3724726870057886 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.96250860 -0.26921872 -0.87644602 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -34.5586729706 -9.6662426696 -31.4686137783 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.818878 -0.508750 -1.656243 -0.004352 0.002211 0.002248 + + Bq nuclear interaction energy = -0.3724726870057886 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.96529663 -0.23182484 -0.89704655 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -34.6587765201 -8.3236229123 -32.2082712707 + + + + Forming initial guess at 131.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3706748456302571 + + Starting SCF solution at 131.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3706748456302571 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3706748456302571 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3706748456302571 + + + Final RHF results + ------------------ + + Total SCF energy = -593.028860417204 + One-electron energy = -812.134842009640 + Two-electron energy = 219.476656438066 + Nuclear repulsion energy = -0.370674845630 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3706748456302571 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.96529663 -0.23182484 -0.89704655 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -34.6587765201 -8.3236229123 -32.2082712707 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.824146 -0.438085 -1.695172 -0.004358 0.002282 0.002228 + + Bq nuclear interaction energy = -0.3706748456302571 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.96870266 -0.19576992 -0.91574487 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -34.7810692201 -7.0290784472 -32.8796306082 + + + + Forming initial guess at 131.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3686345470093259 + + Starting SCF solution at 131.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3686345470093259 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3686345470093259 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3686345470093259 + + + Final RHF results + ------------------ + + Total SCF energy = -593.028753039670 + One-electron energy = -812.136775445253 + Two-electron energy = 219.476656952592 + Nuclear repulsion energy = -0.368634547009 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3686345470093259 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.96870266 -0.19576992 -0.91574487 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -34.7810692201 -7.0290784472 -32.8796306082 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.830583 -0.369951 -1.730507 -0.004363 0.002345 0.002206 + + Bq nuclear interaction energy = -0.3686345470093259 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.97298511 -0.16117795 -0.93210610 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -34.9348295640 -5.7870609493 -33.4670771626 + + + + Forming initial guess at 131.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3663041492015361 + + Starting SCF solution at 131.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3663041492015361 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3663041492015361 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3663041492015361 + + + Final RHF results + ------------------ + + Total SCF energy = -593.028630363908 + One-electron energy = -812.138984329811 + Two-electron energy = 219.476658115105 + Nuclear repulsion energy = -0.366304149202 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3663041492015361 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.97298511 -0.16117795 -0.93210610 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -34.9348295640 -5.7870609493 -33.4670771626 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.838675 -0.304582 -1.761425 -0.004367 0.002401 0.002180 + + Bq nuclear interaction energy = -0.3663041492015361 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.97840000 -0.12814830 -0.94570922 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -35.1292501094 -4.6011381455 -33.9554946509 + + + + Forming initial guess at 132.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3636372462973794 + + Starting SCF solution at 132.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3636372462973794 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3636372462973794 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3636372462973794 + + + Final RHF results + ------------------ + + Total SCF energy = -593.028489944931 + One-electron energy = -812.141512682188 + Two-electron energy = 219.476659983554 + Nuclear repulsion energy = -0.363637246297 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3636372462973794 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.97840000 -0.12814830 -0.94570922 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -35.1292501094 -4.6011381455 -33.9554946509 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.848908 -0.242165 -1.787131 -0.004371 0.002450 0.002152 + + Bq nuclear interaction energy = -0.3636372462973794 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.98517603 -0.09674684 -0.95618554 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -35.3725422482 -3.4736754305 -34.3316446282 + + + + Forming initial guess at 132.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3605941935582381 + + Starting SCF solution at 132.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3605941935582381 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3605941935582381 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3605941935582381 + + + Final RHF results + ------------------ + + Total SCF energy = -593.028329694685 + One-electron energy = -812.144398088065 + Two-electron energy = 219.476662586939 + Nuclear repulsion energy = -0.360594193558 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3605941935582381 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.98517603 -0.09674684 -0.95618554 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -35.3725422482 -3.4736754305 -34.3316446282 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.861713 -0.182825 -1.806929 -0.004375 0.002489 0.002120 + + Bq nuclear interaction energy = -0.3605941935582381 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.99348742 -0.06699807 -0.96326017 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -35.6709608886 -2.4055518406 -34.5856578414 + + + + Forming initial guess at 132.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3571484698794311 + + Starting SCF solution at 132.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3571484698794311 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3571484698794311 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3571484698794311 + + + Final RHF results + ------------------ + + Total SCF energy = -593.028148217429 + One-electron energy = -812.147665663595 + Two-electron energy = 219.476665916046 + Nuclear repulsion energy = -0.357148469879 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3571484698794311 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.99348742 -0.06699807 -0.96326017 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -35.6709608886 -2.4055518406 -34.5856578414 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.877419 -0.126608 -1.820298 -0.004379 0.002521 0.002084 + + Bq nuclear interaction energy = -0.3571484698794311 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.00342905 -0.03888116 -0.96678862 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -36.0279131593 -1.3960201061 -34.7123460852 + + + + Forming initial guess at 132.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3532924240960336 + + Starting SCF solution at 132.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3532924240960336 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3532924240960336 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3532924240960336 + + + Final RHF results + ------------------ + + Total SCF energy = -593.027945112279 + One-electron energy = -812.151322607036 + Two-electron energy = 219.476669918852 + Nuclear repulsion energy = -0.353292424096 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3532924240960336 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.00342905 -0.03888116 -0.96678862 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -36.0279131593 -1.3960201061 -34.7123460852 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.896206 -0.073475 -1.826966 -0.004384 0.002544 0.002045 + + Bq nuclear interaction energy = -0.3532924240960336 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.01499919 -0.01233231 -0.96677967 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -36.4433365938 -0.4427891987 -34.7120247311 + + + + Forming initial guess at 133.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3490405044565605 + + Starting SCF solution at 133.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3490405044565605 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3490405044565605 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3490405044565605 + + + Final RHF results + ------------------ + + Total SCF energy = -593.027721143290 + One-electron energy = -812.155355142029 + Two-electron energy = 219.476674503196 + Nuclear repulsion energy = -0.349040504457 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3490405044565605 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.01499919 -0.01233231 -0.96677967 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -36.4433365938 -0.4427891987 -34.7120247311 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.918070 -0.023305 -1.826949 -0.004390 0.002559 0.002003 + + Bq nuclear interaction energy = -0.3490405044565605 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.02809338 0.01274655 -0.96339900 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -36.9134807223 0.4576622737 -34.5906423959 + + + + Forming initial guess at 133.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3444301779661273 + + Starting SCF solution at 133.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3444301779661273 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3444301779661273 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3444301779661273 + + + Final RHF results + ------------------ + + Total SCF energy = -593.027478287515 + One-electron energy = -812.159727654396 + Two-electron energy = 219.476679544847 + Nuclear repulsion energy = -0.344430177966 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3444301779661273 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.02809338 0.01274655 -0.96339900 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -36.9134807223 0.4576622737 -34.5906423959 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.942815 0.024087 -1.820560 -0.004396 0.002568 0.001958 + + Bq nuclear interaction energy = -0.3444301779661273 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.04251021 0.03647455 -0.95695335 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -37.4311140403 1.3096113705 -34.3592126645 + + + + Forming initial guess at 133.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3395201781851039 + + Starting SCF solution at 133.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3395201781851039 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3395201781851039 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3395201781851039 + + + Final RHF results + ------------------ + + Total SCF energy = -593.027219642298 + One-electron energy = -812.164384365844 + Two-electron energy = 219.476684901731 + Nuclear repulsion energy = -0.339520178185 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3395201781851039 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.04251021 0.03647455 -0.95695335 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -37.4311140403 1.3096113705 -34.3592126645 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.970059 0.068927 -1.808380 -0.004402 0.002572 0.001911 + + Bq nuclear interaction energy = -0.3395201781851039 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.05796617 0.05897732 -0.94786062 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -37.9860572541 2.1175686096 -34.0327401599 + + + + Forming initial guess at 133.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3343866560923782 + + Starting SCF solution at 133.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3343866560923782 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3343866560923782 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3343866560923782 + + + Final RHF results + ------------------ + + Total SCF energy = -593.026949222117 + One-electron energy = -812.169252992210 + Two-electron energy = 219.476690426185 + Nuclear repulsion energy = -0.334386656092 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3343866560923782 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.05796617 0.05897732 -0.94786062 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -37.9860572541 2.1175686096 -34.0327401599 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.999266 0.111451 -1.791197 -0.004408 0.002571 0.001863 + + Bq nuclear interaction energy = -0.3343866560923782 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.07411480 0.08037411 -0.93661419 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -38.5658704729 2.8858158583 -33.6289393616 + + + + Forming initial guess at 133.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3291180074206891 + + Starting SCF solution at 133.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3291180074206891 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3291180074206891 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3291180074206891 + + + Final RHF results + ------------------ + + Total SCF energy = -593.026671685891 + One-electron energy = -812.174249656936 + Two-electron energy = 219.476695978466 + Nuclear repulsion energy = -0.329118007421 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3291180074206891 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.07411480 0.08037411 -0.93661419 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -38.5658704729 2.8858158583 -33.6289393616 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -2.029783 0.151885 -1.769944 -0.004413 0.002567 0.001815 + + Bq nuclear interaction energy = -0.3291180074206891 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.09056537 0.10076848 -0.92374926 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -39.1565248501 3.6180714343 -33.1670266877 + + + + Forming initial guess at 134.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3238099153290811 + + Starting SCF solution at 134.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3238099153290811 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3238099153290811 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3238099153290811 + + + Final RHF results + ------------------ + + Total SCF energy = -593.026392075522 + One-electron energy = -812.179283594083 + Two-electron energy = 219.476701433890 + Nuclear repulsion energy = -0.323809915329 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3238099153290811 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.09056537 0.10076848 -0.92374926 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -39.1565248501 3.6180714343 -33.1670266877 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -2.060870 0.190425 -1.745633 -0.004416 0.002562 0.001768 + + Bq nuclear interaction energy = -0.3238099153290811 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.10689826 0.12024309 -0.90981606 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -39.7429537906 4.3173033896 -32.6667579155 + + + + Forming initial guess at 134.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3185616103347699 + + Starting SCF solution at 134.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3185616103347699 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3185616103347699 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3185616103347699 + + + Final RHF results + ------------------ + + Total SCF energy = -593.026115618961 + One-electron energy = -812.184260694049 + Two-electron energy = 219.476706685422 + Nuclear repulsion energy = -0.318561610335 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3185616103347699 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.10689826 0.12024309 -0.90981606 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -39.7429537906 4.3173033896 -32.6667579155 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -2.091734 0.227226 -1.719303 -0.004419 0.002556 0.001722 + + Bq nuclear interaction energy = -0.3185616103347699 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.12267640 0.13885831 -0.89536094 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -40.3094647984 4.9856788731 -32.1477500761 + + + + Forming initial guess at 134.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3134732016049971 + + Starting SCF solution at 134.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3134732016049971 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3134732016049971 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3134732016049971 + + + Final RHF results + ------------------ + + Total SCF energy = -593.025847589648 + One-electron energy = -812.189086030318 + Two-electron energy = 219.476711642275 + Nuclear repulsion energy = -0.313473201605 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3134732016049971 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.12267640 0.13885831 -0.89536094 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -40.3094647984 4.9856788731 -32.1477500761 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -2.121551 0.262404 -1.691987 -0.004420 0.002551 0.001678 + + Bq nuclear interaction energy = -0.3134732016049971 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.13745435 0.15665380 -0.88091367 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -40.8400637186 5.6246222938 -31.6290236777 + + + + Forming initial guess at 135.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3086433709491082 + + Starting SCF solution at 135.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3086433709491082 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3086433709491082 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3086433709491082 + + + Final RHF results + ------------------ + + Total SCF energy = -593.025593185227 + One-electron energy = -812.193666040000 + Two-electron energy = 219.476716225721 + Nuclear repulsion energy = -0.308643370949 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3086433709491082 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.13745435 0.15665380 -0.88091367 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -40.8400637186 5.6246222938 -31.6290236777 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -2.149477 0.296033 -1.664685 -0.004419 0.002548 0.001637 + + Bq nuclear interaction energy = -0.3086433709491082 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.15078731 0.17365238 -0.86697754 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -41.3187809765 6.2349528767 -31.1286498184 + + + + Forming initial guess at 135.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3041675013681302 + + Starting SCF solution at 135.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3041675013681302 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3041675013681302 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3041675013681302 + + + Final RHF results + ------------------ + + Total SCF energy = -593.025357429219 + One-electron energy = -812.197910293085 + Two-electron energy = 219.476720365234 + Nuclear repulsion energy = -0.304167501368 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3041675013681302 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.15078731 0.17365238 -0.86697754 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -41.3187809765 6.2349528767 -31.1286498184 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -2.174673 0.328155 -1.638350 -0.004417 0.002546 0.001601 + + Bq nuclear interaction energy = -0.3041675013681302 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.16224292 0.18986534 -0.85401923 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -41.7300922163 6.8170757059 -30.6633841743 + + + + Forming initial guess at 135.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3001353777588668 + + Starting SCF solution at 135.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3001353777588668 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3001353777588668 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3001353777588668 + + + Final RHF results + ------------------ + + Total SCF energy = -593.025145050017 + One-electron energy = -812.201733667200 + Two-electron energy = 219.476723994942 + Nuclear repulsion energy = -0.300135377759 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3001353777588668 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.16224292 0.18986534 -0.85401923 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -41.7300922163 6.8170757059 -30.6633841743 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -2.196321 0.358793 -1.613862 -0.004414 0.002546 0.001568 + + Bq nuclear interaction energy = -0.3001353777588668 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.17141727 0.20529856 -0.84245592 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -42.0594954353 7.3712024230 -30.2482061010 + + + + Forming initial guess at 135.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.2966281638913024 + + Starting SCF solution at 135.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.2966281638913024 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.2966281638913024 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.2966281638913024 + + + Final RHF results + ------------------ + + Total SCF energy = -593.024960321882 + One-electron energy = -812.205059210657 + Two-electron energy = 219.476727052667 + Nuclear repulsion energy = -0.296628163891 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.2966281638913024 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.17141727 0.20529856 -0.84245592 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -42.0594954353 7.3712024230 -30.2482061010 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -2.213658 0.387958 -1.592011 -0.004411 0.002548 0.001540 + + Bq nuclear interaction energy = -0.2966281638913024 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.17795547 0.21995881 -0.83263934 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -42.2942482604 7.8975756422 -29.8957439366 + + + + Forming initial guess at 135.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.2937143804636436 + + Starting SCF solution at 135.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.2937143804636436 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.2937143804636436 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.2937143804636436 + + + Final RHF results + ------------------ + + Total SCF energy = -593.024806853205 + One-electron energy = -812.207821956741 + Two-electron energy = 219.476729484000 + Nuclear repulsion energy = -0.293714380464 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.2937143804636436 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.17795547 0.21995881 -0.83263934 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -42.2942482604 7.8975756422 -29.8957439366 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -2.226013 0.415662 -1.573460 -0.004406 0.002553 0.001516 + + Bq nuclear interaction energy = -0.2937143804636436 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.18157464 0.23385920 -0.82483811 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -42.4241936756 8.3966663616 -29.6156423823 + + + + Forming initial guess at 136.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.2914458721664203 + + Starting SCF solution at 136.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.2914458721664203 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.2914458721664203 + + + Final RHF results + ------------------ + + Total SCF energy = -593.024687372780 + One-electron energy = -812.209970984614 + Two-electron energy = 219.476729484001 + Nuclear repulsion energy = -0.291445872166 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.2914458721664203 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.18157464 0.23385920 -0.82483811 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -42.4241936756 8.3966663616 -29.6156423823 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -2.232852 0.441930 -1.558718 -0.004402 0.002560 0.001497 + + Bq nuclear interaction energy = -0.2914458721664203 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.18208546 0.24702306 -0.81922183 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -42.4425346796 8.8693119098 -29.4139908995 + + + + Forming initial guess at 136.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.2898538802195834 + + Starting SCF solution at 136.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.2898538802195834 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.2898538802195834 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.2898538802195834 + + + Final RHF results + ------------------ + + Total SCF energy = -593.024603529174 + One-electron energy = -812.211482564889 + Two-electron energy = 219.476732915934 + Nuclear repulsion energy = -0.289853880220 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.2898538802195834 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.18208546 0.24702306 -0.81922183 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -42.4425346796 8.8693119098 -29.4139908995 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -2.233818 0.466806 -1.548105 -0.004397 0.002569 0.001483 + + Bq nuclear interaction energy = -0.2898538802195834 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.17940765 0.25948541 -0.81585083 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -42.3463885486 9.3167699699 -29.2929557706 + + + + Forming initial guess at 136.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.2889464761131529 + + Starting SCF solution at 136.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.2889464761131529 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.2889464761131529 + + + Final RHF results + ------------------ + + Total SCF energy = -593.024555742305 + One-electron energy = -812.212342182126 + Two-electron energy = 219.476732915935 + Nuclear repulsion energy = -0.288946476113 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.2889464761131529 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.17940765 0.25948541 -0.81585083 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -42.3463885486 9.3167699699 -29.2929557706 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -2.228757 0.490356 -1.541735 -0.004392 0.002579 0.001472 + + Bq nuclear interaction energy = -0.2889464761131529 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.17357532 0.27129202 -0.81467470 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -42.1369798771 9.7406840581 -29.2507271100 + + + + Forming initial guess at 136.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.2887079995498717 + + Starting SCF solution at 136.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.2887079995498717 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.2887079995498717 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.2887079995498717 + + + Final RHF results + ------------------ + + Total SCF energy = -593.024543189551 + One-electron energy = -812.212567448489 + Two-electron energy = 219.476732258487 + Nuclear repulsion energy = -0.288707999550 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.2887079995498717 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.17357532 0.27129202 -0.81467470 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -42.1369798771 9.7406840581 -29.2507271100 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -2.217736 0.512668 -1.539512 -0.004387 0.002591 0.001465 + + Bq nuclear interaction energy = -0.2887079995498717 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.16473056 0.28249655 -0.81554057 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -41.8194106230 10.1429802295 -29.2818161540 + + + + Forming initial guess at 137.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.2891007628390823 + + Starting SCF solution at 137.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.2891007628390823 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.2891007628390823 + + + Final RHF results + ------------------ + + Total SCF energy = -593.024563882028 + One-electron energy = -812.212195377681 + Two-electron energy = 219.476732258492 + Nuclear repulsion energy = -0.289100762839 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.2891007628390823 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.16473056 0.28249655 -0.81554057 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -41.8194106230 10.1429802295 -29.2818161540 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -2.201022 0.533841 -1.541148 -0.004382 0.002604 0.001461 + + Bq nuclear interaction energy = -0.2891007628390823 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.15310637 0.29315666 -0.81820967 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -41.4020465580 10.5257292725 -29.3776493675 + + + + Forming initial guess at 137.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.2900687464858096 + + Starting SCF solution at 137.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.2900687464858096 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.2900687464858096 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.2900687464858096 + + + Final RHF results + ------------------ + + Total SCF energy = -593.024614870081 + One-electron energy = -812.211276085788 + Two-electron energy = 219.476729962193 + Nuclear repulsion energy = -0.290068746486 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.2900687464858096 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.15310637 0.29315666 -0.81820967 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -41.4020465580 10.5257292725 -29.3776493675 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -2.179055 0.553986 -1.546192 -0.004377 0.002618 0.001460 + + Bq nuclear interaction energy = -0.2900687464858096 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.13900252 0.30333017 -0.82237864 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -40.8956506689 10.8910071358 -29.5273355703 + + + + Forming initial guess at 137.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.2915425597157240 + + Starting SCF solution at 137.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.2915425597157240 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.2915425597157240 + + + Final RHF results + ------------------ + + Total SCF energy = -593.024692494756 + One-electron energy = -812.209879897233 + Two-electron energy = 219.476729962193 + Nuclear repulsion energy = -0.291542559716 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.2915425597157240 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.13900252 0.30333017 -0.82237864 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -40.8956506689 10.8910071358 -29.5273355703 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -2.152403 0.573211 -1.554070 -0.004371 0.002632 0.001459 + + Bq nuclear interaction energy = -0.2915425597157240 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.12275932 0.31307173 -0.82770158 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -40.3124420069 11.2407759630 -29.7184545322 + + + + Forming initial guess at 137.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.2934446758841940 + + Starting SCF solution at 137.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.2934446758841940 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.2934446758841940 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.2934446758841940 + + + Final RHF results + ------------------ + + Total SCF energy = -593.024792674100 + One-electron energy = -812.208073961188 + Two-electron energy = 219.476725962972 + Nuclear repulsion energy = -0.293444675884 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.2934446758841940 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.12275932 0.31307173 -0.82770158 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -40.3124420069 11.2407759630 -29.7184545322 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -2.121707 0.591620 -1.564129 -0.004365 0.002647 0.001460 + + Bq nuclear interaction energy = -0.2934446758841940 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.10473390 0.32243043 -0.83380895 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -39.6652429243 11.5767980960 -29.9377385731 + + + + Forming initial guess at 137.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.2956943119257407 + + Starting SCF solution at 137.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.2956943119257407 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.2956943119257407 + + + Final RHF results + ------------------ + + Total SCF energy = -593.024911148409 + One-electron energy = -812.205942799454 + Two-electron energy = 219.476725962970 + Nuclear repulsion energy = -0.295694311926 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.2956943119257407 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.10473390 0.32243043 -0.83380895 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -39.6652429243 11.5767980960 -29.9377385731 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -2.087644 0.609305 -1.575670 -0.004358 0.002662 0.001460 + + Bq nuclear interaction energy = -0.2956943119257407 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.08528164 0.33144842 -0.84032171 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -38.9668134165 11.9005872488 -30.1715775317 + + + + Forming initial guess at 138.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.2982110289922337 + + Starting SCF solution at 138.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.2982110289922337 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.2982110289922337 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.2982110289922337 + + + Final RHF results + ------------------ + + Total SCF energy = -593.025043683832 + One-electron energy = -812.203554230542 + Two-electron energy = 219.476721575702 + Nuclear repulsion energy = -0.298211028992 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.2982110289922337 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.08528164 0.33144842 -0.84032171 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -38.9668134165 11.9005872488 -30.1715775317 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -2.050885 0.626347 -1.587978 -0.004350 0.002676 0.001460 + + Bq nuclear interaction energy = -0.2982110289922337 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.06474355 0.34016055 -0.84686019 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -38.2293977031 12.2133943504 -30.4063404024 + + + + Forming initial guess at 138.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3009172805658910 + + Starting SCF solution at 138.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3009172805658910 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3009172805658910 + + + Final RHF results + ------------------ + + Total SCF energy = -593.025186190712 + One-electron energy = -812.200990485841 + Two-electron energy = 219.476721575695 + Nuclear repulsion energy = -0.300917280566 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3009172805658910 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.06474355 0.34016055 -0.84686019 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -38.2293977031 12.2133943504 -30.4063404024 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -2.012074 0.642810 -1.600334 -0.004341 0.002691 0.001459 + + Bq nuclear interaction energy = -0.3009172805658910 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.04343880 0.34859471 -0.85304911 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -37.4644547923 12.5162211702 -30.6285522611 + + + + Forming initial guess at 138.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3037400039042157 + + Starting SCF solution at 138.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3037400039042157 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3037400039042157 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3037400039042157 + + + Final RHF results + ------------------ + + Total SCF energy = -593.025334825224 + One-electron energy = -812.198312217673 + Two-electron energy = 219.476717396353 + Nuclear repulsion energy = -0.303740003904 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3037400039042157 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.04343880 0.34859471 -0.85304911 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -37.4644547923 12.5162211702 -30.6285522611 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.971813 0.658748 -1.612029 -0.004331 0.002704 0.001457 + + Bq nuclear interaction energy = -0.3037400039042157 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.02166077 0.35677279 -0.85852010 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -36.6825191768 12.8098534836 -30.8249870468 + + + + Forming initial guess at 139.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3066115833874237 + + Starting SCF solution at 139.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3066115833874237 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3066115833874237 + + + Final RHF results + ------------------ + + Total SCF energy = -593.025486020946 + One-electron energy = -812.195591833913 + Two-electron energy = 219.476717396354 + Nuclear repulsion energy = -0.306611583387 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3066115833874237 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -1.02166077 0.35677279 -0.85852010 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -36.6825191768 12.8098534836 -30.8249870468 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.930659 0.674203 -1.622368 -0.004321 0.002717 0.001452 + + Bq nuclear interaction energy = -0.3066115833874237 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.99967527 0.36471192 -0.86291375 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -35.8931343644 13.0949061083 -30.9827401712 + + + + Forming initial guess at 139.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3094703212898879 + + Starting SCF solution at 139.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3094703212898879 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3094703212898879 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3094703212898879 + + + Final RHF results + ------------------ + + Total SCF energy = -593.025636533646 + One-electron energy = -812.192880283602 + Two-electron energy = 219.476714071246 + Nuclear repulsion energy = -0.309470321290 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3094703212898879 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.99967527 0.36471192 -0.86291375 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -35.8931343644 13.0949061083 -30.9827401712 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.889112 0.689206 -1.630671 -0.004311 0.002728 0.001445 + + Bq nuclear interaction energy = -0.3094703212898879 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.97771934 0.37242586 -0.86588262 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -35.1048112370 13.3718736242 -31.0893368206 + + + + Forming initial guess at 139.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3122608305082544 + + Starting SCF solution at 139.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3122608305082544 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3122608305082544 + + + Final RHF results + ------------------ + + Total SCF energy = -593.025783441751 + One-electron energy = -812.190236682505 + Two-electron energy = 219.476714071262 + Nuclear repulsion energy = -0.312260830508 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3122608305082544 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.97771934 0.37242586 -0.86588262 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -35.1048112370 13.3718736242 -31.0893368206 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.847622 0.703783 -1.636281 -0.004301 0.002737 0.001436 + + Bq nuclear interaction energy = -0.3122608305082544 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.95599989 0.37992648 -0.86709636 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -34.3249789567 13.6411818229 -31.1329161424 + + + + Forming initial guess at 139.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3149347588054751 + + Starting SCF solution at 139.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3149347588054751 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3149347588054751 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3149347588054751 + + + Final RHF results + ------------------ + + Total SCF energy = -593.025924204422 + One-electron energy = -812.187701341909 + Two-electron energy = 219.476711896292 + Nuclear repulsion energy = -0.314934758805 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3149347588054751 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.95599989 0.37992648 -0.86709636 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -34.3249789567 13.6411818229 -31.1329161424 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.806578 0.717957 -1.638575 -0.004291 0.002745 0.001423 + + Bq nuclear interaction energy = -0.3149347588054751 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.93469172 0.38722505 -0.86624951 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -33.5599135803 13.9032354995 -31.1025101944 + + + + Forming initial guess at 139.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3174514981148535 + + Starting SCF solution at 139.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3174514981148535 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3174514981148535 + + + Final RHF results + ------------------ + + Total SCF energy = -593.026056679439 + One-electron energy = -812.185317077626 + Two-electron energy = 219.476711896302 + Nuclear repulsion energy = -0.317451498115 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3174514981148535 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.93469172 0.38722505 -0.86624951 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -33.5599135803 13.9032354995 -31.1025101944 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.766311 0.731749 -1.636974 -0.004283 0.002750 0.001407 + + Bq nuclear interaction energy = -0.3174514981148535 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.91393498 0.39433337 -0.86307168 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -32.8146469706 14.1584583640 -30.9884107418 + + + + Forming initial guess at 140.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3197791288355343 + + Starting SCF solution at 140.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3197791288355343 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3197791288355343 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3197791288355343 + + + Final RHF results + ------------------ + + Total SCF energy = -593.026179191686 + One-electron energy = -812.183111061527 + Two-electron energy = 219.476710998676 + Nuclear repulsion energy = -0.319779128836 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3197791288355343 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.91393498 0.39433337 -0.86307168 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -32.8146469706 14.1584583640 -30.9884107418 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.727087 0.745182 -1.630969 -0.004276 0.002753 0.001388 + + Bq nuclear interaction energy = -0.3197791288355343 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.89383254 0.40126456 -0.85733925 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -32.0928731449 14.4073212190 -30.7825889507 + + + + Forming initial guess at 140.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3218952480824612 + + Starting SCF solution at 140.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3218952480824612 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3218952480824612 + + + Final RHF results + ------------------ + + Total SCF energy = -593.026290558495 + One-electron energy = -812.181106309089 + Two-electron energy = 219.476710998676 + Nuclear repulsion energy = -0.321895248082 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3218952480824612 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.89383254 0.40126456 -0.85733925 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -32.0928731449 14.4073212190 -30.7825889507 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.689099 0.758280 -1.620136 -0.004271 0.002753 0.001366 + + Bq nuclear interaction energy = -0.3218952480824612 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.87444810 0.40803341 -0.84888688 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -31.3968785978 14.6503554195 -30.4791083833 + + + + Forming initial guess at 140.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3237879531013288 + + Starting SCF solution at 140.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3237879531013288 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3237879531013288 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3237879531013288 + + + Final RHF results + ------------------ + + Total SCF energy = -593.026390159358 + One-electron energy = -812.179313476059 + Two-electron energy = 219.476711269802 + Nuclear repulsion energy = -0.323787953101 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3237879531013288 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.87444810 0.40803341 -0.84888688 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -31.3968785978 14.6503554195 -30.4791083833 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.652467 0.771071 -1.604164 -0.004269 0.002750 0.001340 + + Bq nuclear interaction energy = -0.3237879531013288 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.85580562 0.41465635 -0.83761677 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -30.7275243687 14.8881506109 -30.0744575123 + + + + Forming initial guess at 140.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3254559636970054 + + Starting SCF solution at 140.9s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3254559636970054 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3254559636970054 + + + Final RHF results + ------------------ + + Total SCF energy = -593.026477924027 + One-electron energy = -812.177733230132 + Two-electron energy = 219.476711269802 + Nuclear repulsion energy = -0.325455963697 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3254559636970054 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.85580562 0.41465635 -0.83761677 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -30.7275243687 14.8881506109 -30.0744575123 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.617238 0.783587 -1.582866 -0.004269 0.002745 0.001310 + + Bq nuclear interaction energy = -0.3254559636970054 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.83789091 0.42115096 -0.82350373 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -30.0843004157 15.1213382573 -29.5677314561 + + + + Forming initial guess at 141.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3269084422204513 + + Starting SCF solution at 141.1s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3269084422204513 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3269084422204513 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3269084422204513 + + + Final RHF results + ------------------ + + Total SCF energy = -593.026554342268 + One-electron energy = -812.176358331811 + Two-electron energy = 219.476712431763 + Nuclear repulsion energy = -0.326908442220 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3269084422204513 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.83789091 0.42115096 -0.82350373 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -30.0843004157 15.1213382573 -29.5677314561 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.583384 0.795860 -1.556196 -0.004272 0.002737 0.001278 + + Bq nuclear interaction energy = -0.3269084422204513 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.82065529 0.42753525 -0.80659468 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -29.4654588395 15.3505648628 -28.9606157319 + + + + Forming initial guess at 141.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3281639681120200 + + Starting SCF solution at 141.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3281639681120200 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3281639681120200 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3281639681120200 + + + Final RHF results + ------------------ + + Total SCF energy = -593.026620390293 + One-electron energy = -812.175169406592 + Two-electron energy = 219.476712984411 + Nuclear repulsion energy = -0.328163968112 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3281639681120200 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.82065529 0.42753525 -0.80659468 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -29.4654588395 15.3505648628 -28.9606157319 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.550814 0.807924 -1.524243 -0.004278 0.002726 0.001241 + + Bq nuclear interaction energy = -0.3281639681120200 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.80402122 0.43382676 -0.78700252 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -28.8682159816 15.5764605177 -28.2571633480 + + + + Forming initial guess at 141.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3292492463748050 + + Starting SCF solution at 141.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3292492463748050 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3292492463748050 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3292492463748050 + + + Final RHF results + ------------------ + + Total SCF energy = -593.026677477653 + One-electron energy = -812.174142109189 + Two-electron energy = 219.476713877911 + Nuclear repulsion energy = -0.329249246375 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3292492463748050 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.80402122 0.43382676 -0.78700252 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -28.8682159816 15.5764605177 -28.2571633480 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.519380 0.819814 -1.487219 -0.004288 0.002713 0.001202 + + Bq nuclear interaction energy = -0.3292492463748050 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.78788922 0.44004175 -0.76489503 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -28.2890000088 15.7996081998 -27.4633983930 + + + + Forming initial guess at 141.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3301969189031527 + + Starting SCF solution at 141.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3301969189031527 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3301969189031527 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3301969189031527 + + + Final RHF results + ------------------ + + Total SCF energy = -593.026727324946 + One-electron energy = -812.173245090231 + Two-electron energy = 219.476714684188 + Nuclear repulsion energy = -0.330196918903 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3301969189031527 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.78788922 0.44004175 -0.76489503 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -28.2890000088 15.7996081998 -27.4633983930 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.488895 0.831558 -1.445442 -0.004302 0.002698 0.001159 + + Bq nuclear interaction energy = -0.3301969189031527 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.77214519 0.44619441 -0.74048079 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -27.7237137172 16.0205182303 -26.5868102191 + + + + Forming initial guess at 142.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3310437193495173 + + Starting SCF solution at 142.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3310437193495173 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3310437193495173 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3310437193495173 + + + Final RHF results + ------------------ + + Total SCF energy = -593.026771868064 + One-electron energy = -812.172443666854 + Two-electron energy = 219.476715518139 + Nuclear repulsion energy = -0.331043719350 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3310437193495173 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.77214519 0.44619441 -0.74048079 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -27.7237137172 16.0205182303 -26.5868102191 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.459143 0.843185 -1.399306 -0.004319 0.002681 0.001114 + + Bq nuclear interaction energy = -0.3310437193495173 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.75666731 0.45229644 -0.71399418 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -27.1679836090 16.2396103303 -25.6358136306 + + + + Forming initial guess at 142.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3318284272429375 + + Starting SCF solution at 142.3s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3318284272429375 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3318284272429375 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3318284272429375 + + + Final RHF results + ------------------ + + Total SCF energy = -593.026813150322 + One-electron energy = -812.171700981602 + Two-electron energy = 219.476716258523 + Nuclear repulsion energy = -0.331828427243 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3318284272429375 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.75666731 0.45229644 -0.71399418 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -27.1679836090 16.2396103303 -25.6358136306 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.429894 0.854716 -1.349253 -0.004340 0.002662 0.001065 + + Bq nuclear interaction energy = -0.3318284272429375 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.74133204 0.45835673 -0.68568119 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -26.6173739839 16.4572037507 -24.6192417943 + + + + Forming initial guess at 142.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3325903495133952 + + Starting SCF solution at 142.6s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3325903495133952 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3325903495133952 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3325903495133952 + + + Final RHF results + ------------------ + + Total SCF energy = -593.026853242646 + One-electron energy = -812.170979787901 + Two-electron energy = 219.476716894769 + Nuclear repulsion energy = -0.332590349513 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3325903495133952 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.74133204 0.45835673 -0.68568119 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -26.6173739839 16.4572037507 -24.6192417943 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.400914 0.866169 -1.295750 -0.004364 0.002642 0.001014 + + Bq nuclear interaction energy = -0.3325903495133952 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.72601880 0.46438129 -0.65578757 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -26.0675553834 16.6735142781 -23.5459175540 + + + + Forming initial guess at 142.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3333678459918296 + + Starting SCF solution at 142.8s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3333678459918296 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3333678459918296 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3333678459918296 + + + Final RHF results + ------------------ + + Total SCF energy = -593.026894165859 + One-electron energy = -812.170243692435 + Two-electron energy = 219.476717372568 + Nuclear repulsion energy = -0.333367845992 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3333678459918296 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.72601880 0.46438129 -0.65578757 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -26.0675553834 16.6735142781 -23.5459175540 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.371977 0.877553 -1.239259 -0.004392 0.002621 0.000961 + + Bq nuclear interaction energy = -0.3333678459918296 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.71061337 0.47037329 -0.62454960 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -25.5144266202 16.8886560521 -22.4243246396 + + + + Forming initial guess at 143.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3341972685590879 + + Starting SCF solution at 143.0s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3341972685590879 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3341972685590879 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3341972685590879 + + + Final RHF results + ------------------ + + Total SCF energy = -593.026937834910 + One-electron energy = -812.169458227928 + Two-electron energy = 219.476717661577 + Nuclear repulsion energy = -0.334197268559 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3341972685590879 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.71061337 0.47037329 -0.62454960 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -25.5144266202 16.8886560521 -22.4243246396 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.342865 0.888877 -1.180228 -0.004423 0.002598 0.000905 + + Bq nuclear interaction energy = -0.3341972685590879 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.69501016 0.47633321 -0.59218778 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -24.9541965557 17.1026457125 -21.2623802271 + + + + Forming initial guess at 143.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3351128035461740 + + Starting SCF solution at 143.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3351128035461740 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3351128035461740 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3351128035461740 + + + Final RHF results + ------------------ + + Total SCF energy = -593.026986050602 + One-electron energy = -812.168590970229 + Two-electron energy = 219.476717723173 + Nuclear repulsion energy = -0.335112803546 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3351128035461740 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.69501016 0.47633321 -0.59218778 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -24.9541965557 17.1026457125 -21.2623802271 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.313379 0.900139 -1.119073 -0.004457 0.002575 0.000846 + + Bq nuclear interaction energy = -0.3351128035461740 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.67911364 0.48225891 -0.55890301 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -24.3834351224 17.3154066086 -20.0672972276 + + + + Forming initial guess at 143.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3361459567366903 + + Starting SCF solution at 143.5s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3361459567366903 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3361459567366903 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3361459567366903 + + + Final RHF results + ------------------ + + Total SCF energy = -593.027040472624 + One-electron energy = -812.167612038863 + Two-electron energy = 219.476717522976 + Nuclear repulsion energy = -0.336145956737 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3361459567366903 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.67911364 0.48225891 -0.55890301 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -24.3834351224 17.3154066086 -20.0672972276 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.283339 0.911337 -1.056174 -0.004495 0.002550 0.000786 + + Bq nuclear interaction energy = -0.3361459567366903 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.66283916 0.48814572 -0.52487472 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -23.7991034613 17.5267712990 -18.8455186452 + + + + Forming initial guess at 143.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3373254959286920 + + Starting SCF solution at 143.7s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3373254959286920 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3373254959286920 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3373254959286920 + + + Final RHF results + ------------------ + + Total SCF energy = -593.027102616471 + One-electron energy = -812.166494143535 + Two-electron energy = 219.476717022992 + Nuclear repulsion energy = -0.337325495929 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3373254959286920 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.66283916 0.48814572 -0.52487472 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -23.7991034613 17.5267712990 -18.8455186452 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.252584 0.922462 -0.991869 -0.004535 0.002524 0.000722 + + Bq nuclear interaction energy = -0.3373254959286920 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.64611349 0.49398643 -0.49026059 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -23.1985715198 17.7364810004 -17.6027052714 + + + + Forming initial guess at 144.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3386775162389279 + + Starting SCF solution at 144.2s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3386775162389279 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3386775162389279 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3386775162389279 + + + Final RHF results + ------------------ + + Total SCF energy = -593.027173857061 + One-electron energy = -812.165212523752 + Two-electron energy = 219.476716182931 + Nuclear repulsion energy = -0.338677516239 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3386775162389279 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.64611349 0.49398643 -0.49026059 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -23.1985715198 17.7364810004 -17.6027052714 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.220977 0.933499 -0.926458 -0.004579 0.002497 0.000656 + + Bq nuclear interaction energy = -0.3386775162389279 + Total number of active Bq charges 0 + frozen_density,esp F F + NWChem SCF Module + ----------------- + + + QM/MM Potassium Hexahydrate: Prep, Minimization, Dynamics. + + + + ao basis = "ao basis" + functions = 13 + atoms = 1 + closed shells = 9 + open shells = 0 + charge = 1.00 + wavefunction = RHF + input vectors = ./k6h2o.movecs + output vectors = ./k6h2o.movecs + use symmetry = F + symmetry adapt = F + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.62887505 0.49977118 -0.45519717 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -22.5796291346 17.9441811474 -16.3437603480 + + + + Forming initial guess at 144.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3402255068997505 + + Starting SCF solution at 144.4s + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3402255068997505 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3402255068997505 + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3402255068997505 + + + Final RHF results + ------------------ + + Total SCF energy = -593.027255432229 + One-electron energy = -812.163744882563 + Two-electron energy = 219.476714957234 + Nuclear repulsion energy = -0.340225506900 + + Time for solution = 0.0s + + + Nuclear repulsion energy = 0.000000000000000 + Bq nuclear interaction energy = -0.3402255068997505 + NWChem Gradients Module + ----------------------- + + + + Geometry "geometry" -> "full_geometry" + -------------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 K 19.0000 -0.62887505 0.49977118 -0.45519717 + + Atomic Mass + ----------- + + K 38.963710 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -22.5796291346 17.9441811474 -16.3437603480 + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 K -1.188402 0.944431 -0.860198 -0.004626 0.002468 0.000587 + + Bq nuclear interaction energy = -0.3402255068997505 + + Task times cpu: 43.1s wall: 143.7s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 4.01e+04 4.01e+04 8.23e+05 1.26e+05 7.79e+04 0 0 0 +number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 +bytes total: 1.05e+08 9.29e+07 3.12e+07 0.00e+00 0.00e+00 0.00e+00 +bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 196664 bytes + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 53 114 + current total bytes 0 0 + maximum total bytes 33566256 61041072 + maximum total K-bytes 33567 61042 + maximum total M-bytes 34 62 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS & CONTRIBUTORS + ---------------------- + E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, + M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, + J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, + R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, + V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, + Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, + G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, + R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, + X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. + + Total times cpu: 43.3s wall: 144.8s diff --git a/QA/tests/lysH-qmmm/lysH-qmmm.nw b/QA/tests/lysH-qmmm/lysH-qmmm.nw index 5bbba7d69e..6fa08fb713 100644 --- a/QA/tests/lysH-qmmm/lysH-qmmm.nw +++ b/QA/tests/lysH-qmmm/lysH-qmmm.nw @@ -33,6 +33,7 @@ maxiter 20 end +set qmmm:bq_exclude 3 md system lys_qmmm sd 200 init 0.01 min 0.00001 max 0.05 @@ -43,10 +44,8 @@ end qmmm print debug_info eatoms -56 - bq_exclude all link_atoms hydrogen - link_bonds free - optimization qm + region qm all end diff --git a/QA/tests/lysH-qmmm/lysH-qmmm.out b/QA/tests/lysH-qmmm/lysH-qmmm.out index 99b3c7a795..7316a26986 100644 --- a/QA/tests/lysH-qmmm/lysH-qmmm.out +++ b/QA/tests/lysH-qmmm/lysH-qmmm.out @@ -1,3 +1,5 @@ +HP-MPI licensed for ISV application. +All connections between all procs tested: SUCCESS argument 1 = lysH-qmmm.nw @@ -38,6 +40,7 @@ maxiter 20 end +set qmmm:bq_exclude 3 md system lys_qmmm sd 200 init 0.01 min 0.00001 max 0.05 @@ -48,10 +51,8 @@ end qmmm print debug_info eatoms -56 - bq_exclude all link_atoms hydrogen - link_bonds free - optimization qm + region qm all end @@ -66,7 +67,7 @@ task qmmm dft optimize ignore - Northwest Computational Chemistry Package (NWChem) 4.6 + Northwest Computational Chemistry Package (NWChem) 6.0 ------------------------------------------------------ @@ -74,79 +75,43 @@ task qmmm dft optimize ignore Pacific Northwest National Laboratory Richland, WA 99352 - - - - - COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, - 1999, 2000, 2001, 2002, 2003, 2004 - Pacific Northwest National Laboratory, - Battelle Memorial Institute. - - >>> All Rights Reserved <<< - - - DISCLAIMER - ---------- - - This material was prepared as an account of work sponsored - by an agency of the United States Government. Neither the - United States Government nor the United States Department - of Energy, nor Battelle, nor any of their employees, MAKES - ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL - LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, - OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, - SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE - WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. - - - LIMITED USE - ----------- - - This software (including any documentation) is being made - available to you for your internal use only, solely for use - in performance of work directly for the U.S. Federal - Government or work under contracts with the U.S. Department - of Energy or other U.S. Federal Government agencies. This - software is a version which has not yet been evaluated and - cleared for commercialization. Adherence to this notice - may be necessary for the author, Battelle Memorial - Institute, to successfully assert copyright in and - commercialize this software. This software is not intended - for duplication or distribution to third parties without - the permission of the Manager of Software Products at - Pacific Northwest National Laboratory, Richland, - Washington, 99352. + Copyright (c) 1994-2010 + Pacific Northwest National Laboratory + Battelle Memorial Institute + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file ACKNOWLEDGMENT -------------- - This software and its documentation were produced with - Government support under Contract Number DE-AC06-76RLO-1830 - awarded by the United States Department of Energy. The - Government retains a paid-up non-exclusive, irrevocable - worldwide license to reproduce, prepare derivative works, - perform publicly and display publicly by or for the - Government, including the right to distribute to other - Government contractors. + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- - hostname = colibry - program = /home/marat/codes/test/bin/LINUX/nwchem - date = Wed Dec 8 10:29:44 2004 + hostname = cu0login2 + program = /home/d3p852/nwchem-6.0/bin/LINUX64/nwchem + date = Tue Dec 7 11:21:24 2010 - compiled = Tue Dec 7 18:46:47 PST 2004 - source = /home/marat/codes/test + compiled = Tue_Dec_07_09:57:02_2010 + source = /home/d3p852/nwchem-6.0 nwchem branch = Development input = lysH-qmmm.nw prefix = lys. data base = ./lys.db status = startup - nproc = 1 + nproc = 1 time left = -1s @@ -154,12 +119,12 @@ task qmmm dft optimize ignore Memory information ------------------ - heap = 98304001 doubles = 750.0 Mbytes - stack = 32768001 doubles = 250.0 Mbytes - global = 131072011 doubles = 1000.0 Mbytes (within heap+stack) - total = 131072002 doubles = 1000.0 Mbytes - verify = yes - hardfail = no + heap = 32768001 doubles = 250.0 Mbytes + stack = 32768001 doubles = 250.0 Mbytes + global = 65536000 doubles = 500.0 Mbytes (distinct from heap & stack) + total = 131072002 doubles = 1000.0 Mbytes + verify = yes + hardfail = no Directory information @@ -185,9 +150,6 @@ task qmmm dft optimize ignore ------------------- - library name resolved from: .nwchemrc - library file name is: - Basis "ao basis" -> "" (cartesian) ----- O (Oxygen) @@ -316,103 +278,169 @@ task qmmm dft optimize ignore Deleted DRIVER restart files + in qmmm_input: + out of qmmm_input: **************************************************** * NWChem QM/MM Interface Module * * * * Developed Marat Valiev 2004 * **************************************************** - 0in qmmm_init + in qmmm_init QM/MM Interface Parameters -------------------------- - reference energy qmmm:uqmatm -56.000000 - bqzone radius qmmm:bqzone 6.000000 - fixed link bonds qmmm:fixlinks F - excluded bq's qmmm:bq_exclude all - link atom type qmmm:linkatm hydrogens - optimization region qmmm:optimization qm - ecp on link atoms qmmm:link_ecp auto - operation task:operation optimize - fixed qm region qmmm:fixqm F - interface api qmmm:interface qm + operation task:operation optimize + reference energy qmmm:uqmatm -56.000000 + bqzone radius qmmm:bqzone 18.000000 + excluded bq's qmmm:bq_exclude all + link atom type qmmm:linkatm hydrogens + optimization method qmmm:optimization bfgs + qmmm:region 2 qm + qmmm:region 2 all + ecp on link atoms qmmm:link_ecp auto + interface api qmmm:interface qm ------------------------------------------------------ in mm_init - Force field is amber - in mm_task_sp - in qmmm_forces - out mm_task_sp + in qmmm_main + in qmmm_main out mm_init + in mm_get_solute_tot_na_gen + in mm_get_solute_na_gen + out mm_get_solute_na_gen + out mm_get_solute_tot_na_gen + in mm_get_solute_tot_na_gen + in mm_get_solute_na_gen + out mm_get_solute_na_gen + out mm_get_solute_tot_na_gen + in mm_get_solute_tot_na_gen + in mm_get_solute_na_gen + out mm_get_solute_na_gen + out mm_get_solute_tot_na_gen in mm_get_tot_nqm in mm_get_solute_tot_na_gen in mm_get_solute_na_gen out mm_get_solute_na_gen out mm_get_solute_tot_na_gen out mm_get_tot_nqm + in mm_get_tot_nqm + in mm_get_solvent_na_gen + in mm_get_solvent_na_gen + out mm_get_solvent_na_gen + out mm_get_solvent_na_gen + out mm_get_tot_nqm + in mm_get_solute_ind_gen + in mm_get_solute_na_gen + out mm_get_solute_na_gen + out mm_get_solute_ind_gen + in mm_get_solute_ind_gen + in mm_get_solute_na_gen + out mm_get_solute_na_gen + out mm_get_solute_ind_gen + in mm_get_solute_ind_gen + in mm_get_solute_na_gen + out mm_get_solute_na_gen + out mm_get_solute_ind_gen + in mm_get_solvent_ind_act + in mm_get_solvent_ind_gen + in mm_get_solvent_na_gen + out mm_get_solvent_na_gen + out mm_get_solvent_ind_gen + out mm_get_solvent_ind_act + inqmmm_init links: + in qmmm_init_hlinks in mm_get_tot_nlink in mm_get_solute_tot_na_gen in mm_get_solute_na_gen out mm_get_solute_na_gen out mm_get_solute_tot_na_gen out mm_get_tot_nlink + qmmm_init_hlinks number of link atoms 1 + in mm_get_tot_nqm + in mm_get_solute_tot_na_gen + in mm_get_solute_na_gen + out mm_get_solute_na_gen + out mm_get_solute_tot_na_gen + out mm_get_tot_nqm + in mm_get_solute_ind_gen + in mm_get_solute_na_gen + out mm_get_solute_na_gen + out mm_get_solute_ind_gen + in mm_get_solute_ind_gen + in mm_get_solute_na_gen + out mm_get_solute_na_gen + out mm_get_solute_ind_gen + out qmmm_init_hlinks + outqmmm_init links: + in mm_get_tot_nqm + in mm_get_solute_tot_na_gen + in mm_get_solute_na_gen + out mm_get_solute_na_gen + out mm_get_solute_tot_na_gen + out mm_get_tot_nqm + number of quantum atoms 4 in mm_get_solute_quant_ind in mm_get_solute_ind_gen in mm_get_solute_na_gen out mm_get_solute_na_gen - in mm_sort_ind - out mm_sort_ind out mm_get_solute_ind_gen out mm_get_solute_quant_ind - in mm_get_solute_link_ind - in mm_get_solute_ind_gen + inqmmm_bq_data_load + in mm_prune_bqzone + out mm_prune_bqzone + in mm_get_tot_nbqs + in mm_get_solute_tot_na_gen in mm_get_solute_na_gen out mm_get_solute_na_gen - in mm_sort_ind - out mm_sort_ind - out mm_get_solute_ind_gen - out mm_get_solute_link_ind - in mm_get_solute_geom_quant + out mm_get_solute_tot_na_gen + out mm_get_tot_nbqs + in mm_get_tot_nbqw + in mm_get_nbqw + out mm_get_nbqw + out mm_get_tot_nbqw + aux_geom F + inqmmm_geom_init + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create in mm_get_solute_geom_gen out mm_get_solute_geom_gen - out mm_get_solute_geom_quant - in mm_get_solute_cons_quant - in mm_get_solute_cons_gen - out mm_get_solute_cons_gen - out mm_get_solute_cons_quant - link bond list - 5 1 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.47343333 - QM system information - --------------------- - -global index name coordinates(au) - - 19 N -0.291963 6.008384 3.301351 - 20 H -0.186138 4.923681 5.181629 - 21 H 0.932580 7.799844 3.427963 - 22 H -2.353654 6.567743 2.902619 - 16 H 0.344173 4.907971 1.902108 - list of active atoms - 1 T - 2 T - 3 T - 4 T - 5 F - in qmmm_create_qm_geom - initial QMMM geometry - --------------------- -#### idname x y z charge -ATOM 1 N -0.154 3.179 1.747 7.00 -ATOM 2 H -0.098 2.605 2.742 1.00 -ATOM 3 H 0.493 4.127 1.814 1.00 -ATOM 4 H -1.245 3.475 1.536 1.00 - out qmmm_create_qm_geom - 0out qmmm_init + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + outqmmm_geom_init + in qmmm_main + out qmmm_init + in task_qmmm_optimize 0 + opes F + in qmmm_mixed_optimization 0 +@------------------------------------------------ +@ +@ QM/MM Multiple Region Optimization +@ region1: qm with bfgs maxiter = 20 +@ region2: all with sd maxiter = 50 +@ +@ +@------------------------------------------------ +@ ncycle = 1 +@ +@ +@ Optimizing qm region with bfgs +@ + inqmmm_geom_init_aux + inqmmm_geom_create_active + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + out qmmm_geom_create + outqmmm_geom_create_active + active solute index + 19 + 20 + 21 + 22 + outqmmm_geom_init_aux NWChem Geometry Optimization @@ -430,7 +458,7 @@ ATOM 4 H -1.245 3.475 1.536 1.00 rms cartesian step threshold (xrms) = 0.001200 fixed trust radius (trust) = 0.300000 maximum step size to saddle (sadstp) = 0.100000 - energy precision (eprec) = 5.0E-06 + energy precision (eprec) = 5.0D-06 maximum number of steps (nptopt) = 20 initial hessian option (inhess) = 0 line search option (linopt) = 1 @@ -450,82 +478,42 @@ ATOM 4 H -1.245 3.475 1.536 1.00 Checking the gradient - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in mm_get_solute_force_quant - in mm_get_solute_force_gen - out mm_get_solute_force_gen - out mm_get_solute_force_quant - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.47343333 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.154 3.179 1.747 7.00 -ATOM 2 H -0.098 2.605 2.742 1.00 -ATOM 3 H 0.493 4.127 1.814 1.00 -ATOM 4 H -1.245 3.475 1.536 1.00 -ATOM 5 H_L 0.182 2.597 1.007 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "full_geometry" - -------------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.15450000 3.17950000 1.74700000 - 2 H 1.0000 -0.09850000 2.60550000 2.74200000 - 3 H 1.0000 0.49350000 4.12750000 1.81400000 - 4 H 1.0000 -1.24550000 3.47550000 1.53600000 - 5 H_L 1.0000 0.18212874 2.59718658 1.00655252 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - H_L 1.007825 - - - Effective nuclear repulsion energy (a.u.) 15.1137907747 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -3.3067772015 66.2579251720 36.5237782721 + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 4 5 + i_ig 19 20 + 21 22 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 NWChem DFT Module ----------------- @@ -550,7088 +538,9 @@ ATOM 5 H_L 0.182 2.597 1.007 1.00 Maximum number of iterations: 100 AO basis - number of functions: 23 number of shells: 14 - Convergence on energy requested: 1.00E-06 - Convergence on density requested: 1.00E-05 - Convergence on gradient requested: 5.00E-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 6.0 434 - H 0.35 45 7.0 434 - H_L 0.35 45 6.0 434 - Grid pruning is: on - Number of quadrature shells: 229 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00E-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-08 - Spatial weight screening/radius(au): 1.54E+01 - - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -56.28666840 - - Renormalizing density from 11.00 to 10 - - Non-variational initial energy - ------------------------------ - - Total energy = -52.929651 - 1-e energy = -95.589374 - 2-e energy = 27.545932 - HOMO = -1.086007 - LUMO = -0.299182 - - Time prior to 1st pass: 0.2 - - #quartets = 5.565E+03 #integrals = 3.621E+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./lys.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 35204 - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = ./lys.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 37 Max. recs in file = 187745 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.10 32097685 - Stack Space remaining (MW): 32.76 32763015 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.1629885973 -7.13E+01 6.68E-02 2.65E+00 2.2 - d= 0,ls=0.0,diis 2 -55.7358946761 4.27E-01 5.09E-02 5.26E+00 2.7 - d= 0,ls=0.0,diis 3 -56.3691026143 -6.33E-01 5.97E-03 1.09E-01 3.3 - d= 0,ls=0.0,diis 4 -56.3810308515 -1.19E-02 5.48E-04 4.37E-04 3.9 - d= 0,ls=0.0,diis 5 -56.3810832883 -5.24E-05 3.63E-05 8.51E-07 4.4 - d= 0,ls=0.0,diis 6 -56.3810834036 -1.15E-07 7.77E-06 7.07E-08 5.0 - - - Total DFT energy = -56.381083403627 - One electron energy = -102.730154371133 - Coulomb energy = 38.722669375339 - Exchange-Corr. energy = -7.487389182573 - Nuclear repulsion energy = 15.113790774740 - - Numeric. integr. density = 10.000000057471 - - Total iterative time = 4.8s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 2 Occ=2.000000E+00 E=-1.115022E+00 - MO Center= -1.4E-01, 3.1E+00, 1.7E+00, r^2= 7.2E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.490905 1 N s 2 0.430645 1 N s - 1 -0.208815 1 N s - - Vector 3 Occ=2.000000E+00 E=-7.518106E-01 - MO Center= -1.0E-01, 3.1E+00, 1.6E+00, r^2= 9.2E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 -0.389136 1 N pz 4 -0.305898 1 N py - 22 0.266921 5 H s 9 -0.226419 1 N pz - 8 -0.177986 1 N py 3 0.177241 1 N px - - Vector 4 Occ=2.000000E+00 E=-7.263275E-01 - MO Center= -2.4E-01, 3.1E+00, 1.9E+00, r^2= 1.0E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 -0.346474 1 N pz 4 0.334195 1 N py - 16 -0.242492 2 H s 9 -0.220972 1 N pz - 8 0.213145 1 N py 3 -0.183911 1 N px - 20 0.165241 4 H s - - Vector 5 Occ=2.000000E+00 E=-7.262618E-01 - MO Center= -1.6E-01, 3.4E+00, 1.7E+00, r^2= 1.0E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 -0.448957 1 N px 7 -0.286338 1 N px - 4 -0.252914 1 N py 18 -0.235455 3 H s - 20 0.184550 4 H s 8 -0.161318 1 N py - - Vector 6 Occ=0.000000E+00 E=-2.623689E-01 - MO Center= -2.4E-01, 3.3E+00, 1.9E+00, r^2= 2.9E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -1.369823 1 N s 19 0.665020 3 H s - 17 0.664301 2 H s 21 0.663622 4 H s - 23 0.357535 5 H s 2 -0.308410 1 N s - - Vector 7 Occ=0.000000E+00 E=-2.025379E-01 - MO Center= 7.1E-02, 3.7E+00, 1.9E+00, r^2= 2.3E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.149753 3 H s 21 -0.598717 4 H s - 7 -0.557961 1 N px 17 -0.552704 2 H s - 8 -0.502142 1 N py 3 -0.348916 1 N px - 4 -0.314013 1 N py 18 0.260765 3 H s - - Vector 8 Occ=0.000000E+00 E=-2.024485E-01 - MO Center= -6.2E-01, 3.0E+00, 2.1E+00, r^2= 2.3E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -1.009484 2 H s 21 0.983549 4 H s - 9 0.493976 1 N pz 7 0.453930 1 N px - 8 -0.365590 1 N py 5 0.308816 1 N pz - 3 0.283787 1 N px 16 -0.228807 2 H s - 4 -0.228564 1 N py 20 0.222843 4 H s - - Vector 9 Occ=0.000000E+00 E=-1.416716E-01 - MO Center= 1.9E-01, 2.6E+00, 9.9E-01, r^2= 1.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -1.717282 5 H s 9 -0.639015 1 N pz - 6 0.595525 1 N s 8 -0.502455 1 N py - 5 -0.329763 1 N pz 7 0.290811 1 N px - 21 0.287482 4 H s 17 0.287259 2 H s - 19 0.286681 3 H s 4 -0.259309 1 N py - - Vector 10 Occ=0.000000E+00 E= 3.138502E-01 - MO Center= -2.3E-01, 3.3E+00, 1.9E+00, r^2= 1.6E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.979715 1 N pz 8 0.770220 1 N py - 22 0.700693 5 H s 7 -0.445995 1 N px - 5 -0.390351 1 N pz 4 -0.306884 1 N py - 6 -0.296291 1 N s 20 -0.244452 4 H s - 16 -0.244268 2 H s 18 -0.243870 3 H s - - Vector 11 Occ=0.000000E+00 E= 3.488182E-01 - MO Center= -8.3E-02, 3.1E+00, 1.7E+00, r^2= 1.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.054105 1 N px 20 0.678481 4 H s - 3 -0.535144 1 N px 9 0.446325 1 N pz - 18 -0.415340 3 H s 16 -0.263780 2 H s - 11 -0.230100 1 N dxy 5 -0.226520 1 N pz - 10 0.155984 1 N dxx 21 -0.153097 4 H s - - Vector 12 Occ=0.000000E+00 E= 3.489261E-01 - MO Center= -1.9E-01, 3.2E+00, 1.7E+00, r^2= 1.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -0.930852 1 N py 16 -0.631679 2 H s - 9 0.627992 1 N pz 18 0.543917 3 H s - 4 0.472484 1 N py 5 -0.318734 1 N pz - 7 -0.227846 1 N px 14 0.191496 1 N dyz - 11 0.157561 1 N dxy 15 -0.153393 1 N dzz - - Vector 13 Occ=0.000000E+00 E= 4.641478E-01 - MO Center= -2.7E-01, 3.4E+00, 2.0E+00, r^2= 2.5E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.153293 1 N s 19 -0.835759 3 H s - 17 -0.822037 2 H s 21 -0.816057 4 H s - 2 -0.610627 1 N s 18 0.598922 3 H s - 16 0.593011 2 H s 20 0.591025 4 H s - 9 0.580535 1 N pz 8 0.461315 1 N py - - Vector 14 Occ=0.000000E+00 E= 4.718261E-01 - MO Center= 1.3E-01, 3.6E+00, 2.0E+00, r^2= 2.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.488535 3 H s 8 -0.964208 1 N py - 17 -0.963028 2 H s 7 -0.805242 1 N px - 18 -0.603498 3 H s 4 0.589002 1 N py - 21 -0.542677 4 H s 3 0.491565 1 N px - 9 0.399735 1 N pz 16 0.393423 2 H s - - Vector 15 Occ=0.000000E+00 E= 4.719002E-01 - MO Center= -6.6E-01, 3.1E+00, 2.0E+00, r^2= 2.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 -1.418421 4 H s 17 1.170019 2 H s - 7 -0.947323 1 N px 9 -0.791381 1 N pz - 3 0.578416 1 N px 20 0.577545 4 H s - 5 0.483402 1 N pz 16 -0.474889 2 H s - 8 0.463189 1 N py 4 -0.282714 1 N py - - Vector 16 Occ=0.000000E+00 E= 5.635984E-01 - MO Center= 1.3E-01, 2.7E+00, 1.1E+00, r^2= 1.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 1.745338 5 H s 22 -0.903945 5 H s - 6 -0.825262 1 N s 9 0.811464 1 N pz - 8 0.638533 1 N py 5 -0.559252 1 N pz - 4 -0.439980 1 N py 2 0.415926 1 N s - 7 -0.369096 1 N px 3 0.254267 1 N px - - - center of mass - -------------- - x = -0.29728210 y = 6.01764389 z = 3.31302616 - - moments of inertia (a.u.) - ------------------ - 11.664635443914 -0.228347694290 -0.289332507777 - -0.228347694290 11.923918342720 0.501842879668 - -0.289332507777 0.501842879668 12.168077768566 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 - - 1 1 0 0 -0.330197 1.488290 1.488290 -3.306777 - 1 0 1 0 6.074950 -30.091488 -30.091488 66.257925 - 1 0 0 1 3.385419 -16.569180 -16.569180 36.523778 - - 2 2 0 0 -2.881228 -5.020208 -5.020208 7.159189 - 2 1 1 0 -1.898007 8.896533 8.896533 -19.691072 - 2 1 0 1 -0.981118 4.855368 4.855368 -10.691854 - 2 0 2 0 33.792358 -185.607998 -185.607998 405.008354 - 2 0 1 1 20.328910 -99.585500 -99.585500 219.499911 - 2 0 0 2 8.233103 -59.351380 -59.351380 126.935863 - - - Parallel integral file used 1 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - QM/MM of Lys monomer - - - - charge = 1.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 N -0.291963 6.008384 3.301351 0.030465 -0.052873 -0.067072 - 2 H -0.186138 4.923681 5.181629 0.003477 -0.031650 0.052379 - 3 H 0.932580 7.799844 3.427963 0.035285 0.050139 0.002539 - 4 H -2.353654 6.567743 2.902619 -0.058064 0.015078 -0.012378 - 5 H_L 0.344173 4.907971 1.902108 -0.011163 0.019306 0.024532 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.19 | - ---------------------------------------- - | WALL | 0.00 | 0.19 | - ---------------------------------------- - in qmmm_link_forces - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - forces on link bond 1 5 - -0.0111586435 0.0193011618 0.0245371862 ------------------------------------------------------------------------- - QM/MM Energy ------------------------------------------------------------------------- - quantum energy -56.381083 (-.148029E+06 kjoule/mol) - quantum energy adjusted -0.381083 (-.100053E+04 kjoule/mol) - classical energy 0.068153 (0.178935E+03 kjoule/mol) - total qmmm energy -0.312931 (-.821600E+03 kjoule/mol) ------------------------------------------------------------------------- - - checkgrad comp anal-g num-g error hess step de - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.14920823 3.17950000 1.74700000 - 2 H 1.0000 -0.09850000 2.60550000 2.74200000 - 3 H 1.0000 0.49350000 4.12750000 1.81400000 - 4 H 1.0000 -1.24550000 3.47550000 1.53600000 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 10.5027639130 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -3.5809506101 61.3499541959 34.6216698236 - - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces - exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.47166159 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.149 3.179 1.747 7.00 -ATOM 2 H -0.098 2.605 2.742 1.00 -ATOM 3 H 0.493 4.127 1.814 1.00 -ATOM 4 H -1.245 3.475 1.536 1.00 -ATOM 5 H_L 0.184 2.596 1.006 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished - NWChem DFT Module - ----------------- - - - QM/MM of Lys monomer - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 5 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 1 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - AO basis - number of functions: 23 - number of shells: 14 - Convergence on energy requested: 1.00E-06 - Convergence on density requested: 1.00E-05 - Convergence on gradient requested: 5.00E-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 6.0 434 - H 0.35 45 7.0 434 - H_L 0.35 45 6.0 434 - Grid pruning is: on - Number of quadrature shells: 229 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00E-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-08 - Spatial weight screening/radius(au): 1.55E+01 - - - Loading old vectors from job with title : - -QM/MM of Lys monomer - - Time prior to 1st pass: 6.6 - - #quartets = 5.565E+03 #integrals = 3.621E+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./lys.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 35200 - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = ./lys.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 37 Max. recs in file = 187725 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.10 32097731 - Stack Space remaining (MW): 32.76 32763015 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.3808640027 -7.15E+01 2.76E-04 3.82E-05 8.5 - d= 0,ls=0.0,diis 2 -56.3808717481 -7.75E-06 7.94E-05 3.35E-06 9.1 - d= 0,ls=0.0,diis 3 -56.3808714671 2.81E-07 4.57E-05 6.34E-06 9.7 - d= 0,ls=0.0,diis 4 -56.3808721282 -6.61E-07 4.72E-06 2.33E-08 10.2 - - - Total DFT energy = -56.380872128228 - One electron energy = -102.719882326113 - Coulomb energy = 38.717717318018 - Exchange-Corr. energy = -7.486807512128 - Nuclear repulsion energy = 15.108100391995 - - Numeric. integr. density = 10.000000265465 - - Total iterative time = 3.6s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 2 Occ=2.000000E+00 E=-1.114800E+00 - MO Center= -1.3E-01, 3.1E+00, 1.7E+00, r^2= 7.2E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.491078 1 N s 2 0.430661 1 N s - 1 -0.208832 1 N s - - Vector 3 Occ=2.000000E+00 E=-7.519771E-01 - MO Center= -9.3E-02, 3.1E+00, 1.6E+00, r^2= 9.2E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.392211 1 N pz 4 0.308918 1 N py - 22 -0.266814 5 H s 9 0.228308 1 N pz - 8 0.179841 1 N py 3 -0.164468 1 N px - - Vector 4 Occ=2.000000E+00 E=-7.269390E-01 - MO Center= -2.6E-02, 3.3E+00, 1.9E+00, r^2= 1.0E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.403860 1 N py 8 0.257414 1 N py - 3 0.231298 1 N px 18 0.229579 3 H s - 5 -0.221306 1 N pz 16 -0.195058 2 H s - - Vector 5 Occ=2.000000E+00 E=-7.249871E-01 - MO Center= -3.7E-01, 3.2E+00, 1.8E+00, r^2= 1.0E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 -0.431409 1 N px 7 -0.275448 1 N px - 5 -0.262051 1 N pz 20 0.246878 4 H s - 9 -0.167657 1 N pz 16 -0.152063 2 H s - - Vector 6 Occ=0.000000E+00 E=-2.625257E-01 - MO Center= -2.7E-01, 3.3E+00, 1.9E+00, r^2= 2.9E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.368357 1 N s 21 -0.680899 4 H s - 17 -0.660044 2 H s 19 -0.650361 3 H s - 23 -0.357529 5 H s 2 0.308300 1 N s - - Vector 7 Occ=0.000000E+00 E=-2.041547E-01 - MO Center= -7.2E-01, 3.3E+00, 1.9E+00, r^2= 2.3E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 -1.116640 4 H s 17 0.736449 2 H s - 7 -0.627125 1 N px 19 0.416430 3 H s - 9 -0.400576 1 N pz 3 -0.394243 1 N px - 20 -0.257295 4 H s 5 -0.251795 1 N pz - 16 0.167424 2 H s 8 0.151175 1 N py - - Vector 8 Occ=0.000000E+00 E=-2.014251E-01 - MO Center= 2.1E-01, 3.5E+00, 2.1E+00, r^2= 2.3E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.086428 3 H s 17 -0.887646 2 H s - 8 -0.603651 1 N py 4 -0.376283 1 N py - 7 -0.348674 1 N px 9 0.318529 1 N pz - 18 0.243837 3 H s 3 -0.217345 1 N px - 16 -0.200533 2 H s 5 0.198560 1 N pz - - Vector 9 Occ=0.000000E+00 E=-1.415309E-01 - MO Center= 2.0E-01, 2.6E+00, 9.9E-01, r^2= 1.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 1.717328 5 H s 9 0.641955 1 N pz - 6 -0.595552 1 N s 8 0.505036 1 N py - 5 0.331161 1 N pz 19 -0.298752 3 H s - 17 -0.289967 2 H s 7 -0.280702 1 N px - 21 -0.273515 4 H s 4 0.260549 1 N py - - Vector 10 Occ=0.000000E+00 E= 3.143553E-01 - MO Center= -2.3E-01, 3.3E+00, 1.9E+00, r^2= 1.6E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.985155 1 N pz 8 0.774403 1 N py - 22 0.702220 5 H s 7 -0.436180 1 N px - 5 -0.391349 1 N pz 4 -0.307573 1 N py - 6 -0.296679 1 N s 18 -0.244852 3 H s - 16 -0.243406 2 H s 20 -0.239608 4 H s - - Vector 11 Occ=0.000000E+00 E= 3.489062E-01 - MO Center= -1.1E-01, 3.1E+00, 1.8E+00, r^2= 1.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.055799 1 N px 18 -0.602803 3 H s - 20 0.581911 4 H s 3 -0.538925 1 N px - 8 0.412706 1 N py 11 -0.272378 1 N dxy - 4 -0.206233 1 N py - - Vector 12 Occ=0.000000E+00 E= 3.489785E-01 - MO Center= -1.4E-01, 3.2E+00, 1.7E+00, r^2= 1.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.837937 1 N py 9 -0.752129 1 N pz - 16 0.685196 2 H s 4 -0.424121 1 N py - 5 0.382434 1 N pz 20 -0.351448 4 H s - 18 -0.330849 3 H s 7 -0.209672 1 N px - 14 -0.190772 1 N dyz 15 0.164165 1 N dzz - - Vector 13 Occ=0.000000E+00 E= 4.634196E-01 - MO Center= -5.5E-01, 3.4E+00, 1.9E+00, r^2= 2.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.131432 1 N s 21 -1.101731 4 H s - 17 -0.722753 2 H s 20 0.707953 4 H s - 2 -0.598208 1 N s 19 -0.597617 3 H s - 16 0.546902 2 H s 7 -0.496030 1 N px - 18 0.493239 3 H s 9 0.481113 1 N pz - - Vector 14 Occ=0.000000E+00 E= 4.709435E-01 - MO Center= -4.8E-01, 3.2E+00, 2.0E+00, r^2= 2.5E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.295597 4 H s 17 -1.182106 2 H s - 7 0.969237 1 N px 9 0.832640 1 N pz - 3 -0.595197 1 N px 19 -0.555826 3 H s - 16 0.528264 2 H s 5 -0.500407 1 N pz - 20 -0.479623 4 H s 18 0.272879 3 H s - - Vector 15 Occ=0.000000E+00 E= 4.726834E-01 - MO Center= 2.2E-01, 3.6E+00, 2.0E+00, r^2= 2.3E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -1.519767 3 H s 8 1.059768 1 N py - 17 1.025507 2 H s 4 -0.644082 1 N py - 7 0.643816 1 N px 18 0.641612 3 H s - 9 -0.442746 1 N pz 3 -0.395036 1 N px - 16 -0.392182 2 H s 5 0.274490 1 N pz - - Vector 16 Occ=0.000000E+00 E= 5.635904E-01 - MO Center= 1.4E-01, 2.7E+00, 1.1E+00, r^2= 1.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 1.745775 5 H s 22 -0.903295 5 H s - 6 -0.821492 1 N s 9 0.812533 1 N pz - 8 0.639335 1 N py 5 -0.559529 1 N pz - 4 -0.440189 1 N py 2 0.413995 1 N s - 7 -0.373346 1 N px 3 0.256222 1 N px - - - center of mass - -------------- - x = -0.28929554 y = 6.01756985 z = 3.31293202 - - moments of inertia (a.u.) - ------------------ - 11.672393717912 -0.221759137434 -0.280969145776 - -0.221759137434 11.935601466204 0.498073028878 - -0.280969145776 0.498073028878 12.177932309103 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 - - 1 1 0 0 -0.332444 1.450181 1.450181 -3.232806 - 1 0 1 0 6.074459 -30.091071 -30.091071 66.256600 - 1 0 0 1 3.384808 -16.568643 -16.568643 36.522094 - - 2 2 0 0 -2.881948 -5.001856 -5.001856 7.121763 - 2 1 1 0 -1.911836 8.669811 8.669811 -19.251458 - 2 1 0 1 -0.993118 4.730337 4.730337 -10.453793 - 2 0 2 0 33.788670 -185.603341 -185.603341 404.995352 - 2 0 1 1 20.326186 -99.581470 -99.581470 219.489125 - 2 0 0 2 8.230637 -59.349410 -59.349410 126.929457 - - - Parallel integral file used 1 records with 0 large values - ------------------------------------------------------------------------- - QM/MM Energy ------------------------------------------------------------------------- - quantum energy -56.380872 (-.148028E+06 kjoule/mol) - quantum energy adjusted -0.380872 (-.999980E+03 kjoule/mol) - classical energy 0.068215 (0.179099E+03 kjoule/mol) - total qmmm energy -0.312657 (-.820881E+03 kjoule/mol) ------------------------------------------------------------------------- - - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.15979177 3.17950000 1.74700000 - 2 H 1.0000 -0.09850000 2.60550000 2.74200000 - 3 H 1.0000 0.49350000 4.12750000 1.81400000 - 4 H 1.0000 -1.24550000 3.47550000 1.53600000 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 10.5127546008 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -3.7209506070 61.3499541959 34.6216698236 - - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces - exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.47522191 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.160 3.179 1.747 7.00 -ATOM 2 H -0.098 2.605 2.742 1.00 -ATOM 3 H 0.493 4.127 1.814 1.00 -ATOM 4 H -1.245 3.475 1.536 1.00 -ATOM 5 H_L 0.180 2.598 1.007 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished - NWChem DFT Module - ----------------- - - - QM/MM of Lys monomer - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 5 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 1 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - AO basis - number of functions: 23 - number of shells: 14 - Convergence on energy requested: 1.00E-06 - Convergence on density requested: 1.00E-05 - Convergence on gradient requested: 5.00E-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 6.0 434 - H 0.35 45 7.0 434 - H_L 0.35 45 6.0 434 - Grid pruning is: on - Number of quadrature shells: 229 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00E-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-08 - Spatial weight screening/radius(au): 1.54E+01 - - - Loading old vectors from job with title : - -QM/MM of Lys monomer - - Time prior to 1st pass: 10.3 - - #quartets = 5.565E+03 #integrals = 3.621E+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./lys.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 35200 - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = ./lys.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 37 Max. recs in file = 187725 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.10 32097731 - Stack Space remaining (MW): 32.76 32763015 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.3812255476 -7.15E+01 5.51E-04 1.53E-04 12.3 - d= 0,ls=0.0,diis 2 -56.3812566075 -3.11E-05 1.54E-04 1.26E-05 12.8 - d= 0,ls=0.0,diis 3 -56.3812555623 1.05E-06 8.89E-05 2.38E-05 13.4 - d= 0,ls=0.0,diis 4 -56.3812580371 -2.47E-06 9.51E-06 9.91E-08 14.0 - d= 0,ls=0.0,diis 5 -56.3812580501 -1.29E-08 1.37E-06 2.23E-09 14.6 - - - Total DFT energy = -56.381258050060 - One electron energy = -102.740232578531 - Coulomb energy = 38.727387110339 - Exchange-Corr. energy = -7.487943838896 - Nuclear repulsion energy = 15.119531257029 - - Numeric. integr. density = 10.000000124269 - - Total iterative time = 4.2s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 2 Occ=2.000000E+00 E=-1.115251E+00 - MO Center= -1.4E-01, 3.1E+00, 1.7E+00, r^2= 7.2E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -0.490727 1 N s 2 -0.430631 1 N s - 1 0.208800 1 N s - - Vector 3 Occ=2.000000E+00 E=-7.516856E-01 - MO Center= -1.2E-01, 3.1E+00, 1.6E+00, r^2= 9.2E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 -0.384835 1 N pz 4 -0.303232 1 N py - 22 0.266865 5 H s 9 -0.223767 1 N pz - 3 0.190978 1 N px 8 -0.176341 1 N py - - Vector 4 Occ=2.000000E+00 E=-7.275957E-01 - MO Center= -3.6E-01, 3.2E+00, 1.8E+00, r^2= 1.0E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 -0.413506 1 N px 5 -0.288935 1 N pz - 7 -0.263432 1 N px 20 0.240869 4 H s - 9 -0.183679 1 N pz 16 -0.165276 2 H s - - Vector 5 Occ=2.000000E+00 E=-7.256231E-01 - MO Center= -2.8E-02, 3.3E+00, 1.9E+00, r^2= 1.0E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 -0.407540 1 N py 8 -0.260112 1 N py - 3 -0.243878 1 N px 18 -0.235412 3 H s - 5 0.199873 1 N pz 16 0.185434 2 H s - 7 -0.155800 1 N px - - Vector 6 Occ=0.000000E+00 E=-2.622710E-01 - MO Center= -2.2E-01, 3.3E+00, 2.0E+00, r^2= 2.9E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.370225 1 N s 19 -0.679395 3 H s - 17 -0.667465 2 H s 21 -0.646687 4 H s - 23 -0.357044 5 H s 2 0.308342 1 N s - - Vector 7 Occ=0.000000E+00 E=-2.036318E-01 - MO Center= 1.9E-01, 3.5E+00, 2.1E+00, r^2= 2.3E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -1.071042 3 H s 17 0.883030 2 H s - 8 0.598885 1 N py 4 0.375699 1 N py - 7 0.355167 1 N px 9 -0.307436 1 N pz - 18 -0.245413 3 H s 3 0.222791 1 N px - 21 0.210575 4 H s 16 0.200756 2 H s - - Vector 8 Occ=0.000000E+00 E=-2.007447E-01 - MO Center= -7.7E-01, 3.3E+00, 1.9E+00, r^2= 2.3E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.151786 4 H s 17 -0.735324 2 H s - 7 0.626801 1 N px 9 0.414687 1 N pz - 3 0.389699 1 N px 19 -0.379644 3 H s - 5 0.257837 1 N pz 20 0.256614 4 H s - 16 -0.166201 2 H s 8 -0.159221 1 N py - - Vector 9 Occ=0.000000E+00 E=-1.418044E-01 - MO Center= 1.8E-01, 2.6E+00, 9.9E-01, r^2= 1.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 1.717019 5 H s 9 0.635672 1 N pz - 6 -0.594964 1 N s 8 0.500141 1 N py - 5 0.328142 1 N pz 21 -0.302412 4 H s - 7 -0.301277 1 N px 17 -0.283919 2 H s - 19 -0.274804 3 H s 4 0.258199 1 N py - - Vector 10 Occ=0.000000E+00 E= 3.133456E-01 - MO Center= -2.4E-01, 3.3E+00, 1.9E+00, r^2= 1.6E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -0.974294 1 N pz 8 -0.765870 1 N py - 22 -0.699100 5 H s 7 0.456026 1 N px - 5 0.389410 1 N pz 4 0.306042 1 N py - 6 0.295724 1 N s 20 0.249296 4 H s - 16 0.245339 2 H s 18 0.242773 3 H s - - Vector 11 Occ=0.000000E+00 E= 3.487176E-01 - MO Center= -8.9E-02, 3.1E+00, 1.7E+00, r^2= 1.7E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.032423 1 N px 20 0.687727 4 H s - 3 -0.519554 1 N px 9 0.510580 1 N pz - 18 -0.360106 3 H s 16 -0.316743 2 H s - 5 -0.256905 1 N pz 11 -0.215950 1 N dxy - 10 0.162633 1 N dxx - - Vector 12 Occ=0.000000E+00 E= 3.488974E-01 - MO Center= -2.0E-01, 3.2E+00, 1.7E+00, r^2= 1.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.928996 1 N py 16 0.605995 2 H s - 9 -0.582049 1 N pz 18 -0.578111 3 H s - 4 -0.474144 1 N py 7 0.319114 1 N px - 5 0.295889 1 N pz 14 -0.186470 1 N dyz - 11 -0.179013 1 N dxy 3 -0.164484 1 N px - - Vector 13 Occ=0.000000E+00 E= 4.642340E-01 - MO Center= -2.3E-02, 3.5E+00, 2.1E+00, r^2= 2.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -1.128419 1 N s 19 1.063180 3 H s - 17 0.824026 2 H s 18 -0.689196 3 H s - 9 -0.618475 1 N pz 2 0.598209 1 N s - 16 -0.588257 2 H s 21 0.536973 4 H s - 8 -0.529555 1 N py 20 -0.466047 4 H s - - Vector 14 Occ=0.000000E+00 E= 4.711351E-01 - MO Center= 9.3E-02, 3.3E+00, 2.2E+00, r^2= 2.5E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -1.315777 2 H s 19 1.276661 3 H s - 8 -0.996808 1 N py 9 0.651725 1 N pz - 4 0.612474 1 N py 16 0.564264 2 H s - 7 -0.550761 1 N px 18 -0.490523 3 H s - 5 -0.392848 1 N pz 3 0.333916 1 N px - - Vector 15 Occ=0.000000E+00 E= 4.733715E-01 - MO Center= -8.7E-01, 3.4E+00, 1.7E+00, r^2= 2.2E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 -1.624675 4 H s 7 -1.147881 1 N px - 17 0.749915 2 H s 20 0.703187 4 H s - 3 0.697697 1 N px 9 -0.563964 1 N pz - 19 0.455486 3 H s 5 0.352231 1 N pz - 8 0.285011 1 N py 16 -0.259741 2 H s - - Vector 16 Occ=0.000000E+00 E= 5.636049E-01 - MO Center= 1.3E-01, 2.7E+00, 1.1E+00, r^2= 1.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -1.744835 5 H s 22 0.904591 5 H s - 6 0.829215 1 N s 9 -0.810415 1 N pz - 8 -0.637666 1 N py 5 0.558978 1 N pz - 4 0.439753 1 N py 2 -0.417934 1 N s - 7 0.364637 1 N px 3 -0.252212 1 N px - - - center of mass - -------------- - x = -0.30526988 y = 6.01771845 z = 3.31312096 - - moments of inertia (a.u.) - ------------------ - 11.656831156814 -0.234977434224 -0.297748234411 - -0.234977434224 11.912710156417 0.505635088885 - -0.297748234411 0.505635088885 12.158709009952 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 - - 1 1 0 0 -0.327910 1.526430 1.526430 -3.380770 - 1 0 1 0 6.075428 -30.091916 -30.091916 66.259259 - 1 0 0 1 3.386040 -16.569718 -16.569718 36.525475 - - 2 2 0 0 -2.880613 -5.039322 -5.039322 7.198031 - 2 1 1 0 -1.883899 9.123451 9.123451 -20.130801 - 2 1 0 1 -0.968978 4.980494 4.980494 -10.929965 - 2 0 2 0 33.795862 -185.612795 -185.612795 405.021452 - 2 0 1 1 20.331628 -99.589575 -99.589575 219.510777 - 2 0 0 2 8.235597 -59.353361 -59.353361 126.942319 - - - Parallel integral file used 1 records with 0 large values - ------------------------------------------------------------------------- - QM/MM Energy ------------------------------------------------------------------------- - quantum energy -56.381258 (-.148029E+06 kjoule/mol) - quantum energy adjusted -0.381258 (-.100099E+04 kjoule/mol) - classical energy 0.068103 (0.178805E+03 kjoule/mol) - total qmmm energy -0.313155 (-.822188E+03 kjoule/mol) ------------------------------------------------------------------------- - - checkgrad 1 0.02490264 0.02489097 0.11674398E-04 0.24872113 0.010000 0.000274 - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.15450000 3.18479177 1.74700000 - 2 H 1.0000 -0.09850000 2.60550000 2.74200000 - 3 H 1.0000 0.49350000 4.12750000 1.81400000 - 4 H 1.0000 -1.24550000 3.47550000 1.53600000 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 10.5163648783 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -3.6509506085 61.4199541943 34.6216698236 - - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces - exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.476519 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.154 3.185 1.747 7.00 -ATOM 2 H -0.098 2.605 2.742 1.00 -ATOM 3 H 0.493 4.127 1.814 1.00 -ATOM 4 H -1.245 3.475 1.536 1.00 -ATOM 5 H_L 0.181 2.600 1.008 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished - NWChem DFT Module - ----------------- - - - QM/MM of Lys monomer - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 5 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 1 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - AO basis - number of functions: 23 - number of shells: 14 - Convergence on energy requested: 1.00E-06 - Convergence on density requested: 1.00E-05 - Convergence on gradient requested: 5.00E-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 6.0 434 - H 0.35 45 7.0 434 - H_L 0.35 45 6.0 434 - Grid pruning is: on - Number of quadrature shells: 229 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00E-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-08 - Spatial weight screening/radius(au): 1.54E+01 - - - Loading old vectors from job with title : - -QM/MM of Lys monomer - - Time prior to 1st pass: 14.7 - - #quartets = 5.565E+03 #integrals = 3.621E+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./lys.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 35200 - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = ./lys.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 37 Max. recs in file = 187725 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.10 32097731 - Stack Space remaining (MW): 32.76 32763015 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.3813849443 -7.15E+01 3.94E-04 7.83E-05 16.6 - d= 0,ls=0.0,diis 2 -56.3814015738 -1.66E-05 6.87E-05 2.33E-06 17.1 - d= 0,ls=0.0,diis 3 -56.3814014670 1.07E-07 3.91E-05 3.84E-06 17.7 - d= 0,ls=0.0,diis 4 -56.3814018621 -3.95E-07 7.23E-06 9.17E-08 18.3 - - - Total DFT energy = -56.381401862085 - One electron energy = -102.748095708804 - Coulomb energy = 38.731442351488 - Exchange-Corr. energy = -7.488415803305 - Nuclear repulsion energy = 15.123667298536 - - Numeric. integr. density = 10.000000101430 - - Total iterative time = 3.6s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 2 Occ=2.000000E+00 E=-1.115414E+00 - MO Center= -1.3E-01, 3.2E+00, 1.7E+00, r^2= 7.2E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.490599 1 N s 2 0.430619 1 N s - 1 -0.208788 1 N s - - Vector 3 Occ=2.000000E+00 E=-7.515704E-01 - MO Center= -1.0E-01, 3.1E+00, 1.6E+00, r^2= 9.2E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.382774 1 N pz 4 0.315970 1 N py - 22 -0.266924 5 H s 9 0.222497 1 N pz - 8 0.183981 1 N py 3 -0.173905 1 N px - - Vector 4 Occ=2.000000E+00 E=-7.276656E-01 - MO Center= -1.6E-01, 3.4E+00, 1.7E+00, r^2= 1.0E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.449862 1 N px 7 0.286384 1 N px - 4 0.251521 1 N py 18 0.234917 3 H s - 20 -0.184800 4 H s 8 0.160331 1 N py - - Vector 5 Occ=2.000000E+00 E=-7.260299E-01 - MO Center= -2.4E-01, 3.1E+00, 1.9E+00, r^2= 1.0E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.353537 1 N pz 4 -0.326048 1 N py - 16 0.243728 2 H s 9 0.225437 1 N pz - 8 -0.208301 1 N py 3 0.185069 1 N px - 20 -0.164984 4 H s - - Vector 6 Occ=0.000000E+00 E=-2.621687E-01 - MO Center= -2.5E-01, 3.3E+00, 2.0E+00, r^2= 2.9E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -1.371103 1 N s 17 0.679511 2 H s - 21 0.662605 4 H s 19 0.652439 3 H s - 23 0.356960 5 H s 2 -0.308389 1 N s - - Vector 7 Occ=0.000000E+00 E=-2.031488E-01 - MO Center= -4.0E-01, 3.0E+00, 2.3E+00, r^2= 2.3E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -1.112309 2 H s 21 0.781996 4 H s - 9 0.514265 1 N pz 8 -0.490365 1 N py - 19 0.359963 3 H s 5 0.322075 1 N pz - 4 -0.307092 1 N py 7 0.276244 1 N px - 16 -0.254302 2 H s 20 0.176837 4 H s - - Vector 8 Occ=0.000000E+00 E=-2.007957E-01 - MO Center= -1.5E-01, 3.8E+00, 1.7E+00, r^2= 2.3E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.109356 3 H s 21 -0.850687 4 H s - 7 -0.668231 1 N px 3 -0.415456 1 N px - 8 -0.379306 1 N py 18 0.247842 3 H s - 17 -0.238856 2 H s 4 -0.235814 1 N py - 20 -0.191416 4 H s - - Vector 9 Occ=0.000000E+00 E=-1.419081E-01 - MO Center= 1.9E-01, 2.6E+00, 9.9E-01, r^2= 1.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 1.716954 5 H s 9 0.633657 1 N pz - 6 -0.594874 1 N s 8 0.509926 1 N py - 5 0.327190 1 N pz 19 -0.297615 3 H s - 7 -0.288168 1 N px 21 -0.288025 4 H s - 17 -0.274968 2 H s 4 0.263077 1 N py - - Vector 10 Occ=0.000000E+00 E= 3.129773E-01 - MO Center= -2.3E-01, 3.3E+00, 1.9E+00, r^2= 1.6E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.970185 1 N pz 8 0.775406 1 N py - 22 0.697992 5 H s 7 -0.441718 1 N px - 5 -0.388581 1 N pz 4 -0.308490 1 N py - 6 -0.295393 1 N s 18 -0.249093 3 H s - 20 -0.247508 4 H s 16 -0.244175 2 H s - - Vector 11 Occ=0.000000E+00 E= 3.486937E-01 - MO Center= -1.0E-01, 3.1E+00, 1.8E+00, r^2= 1.7E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.084617 1 N px 20 0.644950 4 H s - 3 -0.546487 1 N px 18 -0.520252 3 H s - 9 0.304797 1 N pz 11 -0.257202 1 N dxy - 8 0.238143 1 N py 5 -0.154986 1 N pz - - Vector 12 Occ=0.000000E+00 E= 3.488232E-01 - MO Center= -1.7E-01, 3.2E+00, 1.7E+00, r^2= 1.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.898451 1 N py 9 -0.709445 1 N pz - 16 0.669171 2 H s 4 -0.455441 1 N py - 18 -0.449343 3 H s 5 0.362118 1 N pz - 20 -0.229244 4 H s 14 -0.197107 1 N dyz - 15 0.160785 1 N dzz 17 -0.152363 2 H s - - Vector 13 Occ=0.000000E+00 E= 4.646232E-01 - MO Center= -3.0E-01, 3.2E+00, 2.2E+00, r^2= 2.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.130768 1 N s 17 -1.078627 2 H s - 21 -0.751930 4 H s 9 0.714871 1 N pz - 16 0.695435 2 H s 19 -0.601883 3 H s - 2 -0.600032 1 N s 20 0.558190 4 H s - 18 0.493699 3 H s 23 0.448641 5 H s - - Vector 14 Occ=0.000000E+00 E= 4.715621E-01 - MO Center= -5.1E-01, 3.1E+00, 2.1E+00, r^2= 2.5E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -1.305921 2 H s 21 1.211624 4 H s - 8 -0.862920 1 N py 9 0.782388 1 N pz - 7 0.595895 1 N px 20 -0.533122 4 H s - 4 0.521167 1 N py 16 0.490304 2 H s - 5 -0.484853 1 N pz 19 0.478377 3 H s - - Vector 15 Occ=0.000000E+00 E= 4.731655E-01 - MO Center= 6.1E-03, 3.8E+00, 1.8E+00, r^2= 2.3E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -1.546012 3 H s 7 1.084860 1 N px - 21 0.971124 4 H s 8 0.746614 1 N py - 3 -0.664869 1 N px 18 0.654584 3 H s - 4 -0.452259 1 N py 20 -0.366824 4 H s - 17 0.316975 2 H s 11 0.176328 1 N dxy - - Vector 16 Occ=0.000000E+00 E= 5.636095E-01 - MO Center= 1.3E-01, 2.7E+00, 1.1E+00, r^2= 1.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 1.744492 5 H s 22 -0.905057 5 H s - 6 -0.832079 1 N s 9 0.809647 1 N pz - 8 0.633104 1 N py 5 -0.558787 1 N pz - 4 -0.437662 1 N py 2 0.419392 1 N s - 7 -0.368301 1 N px 3 0.254064 1 N px - - - center of mass - -------------- - x = -0.29735640 y = 6.02571741 z = 3.31318957 - - moments of inertia (a.u.) - ------------------ - 11.641627366165 -0.234155809107 -0.293109588758 - -0.234155809107 11.913893178089 0.514614639252 - -0.293109588758 0.514614639252 12.151660484619 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 - - 1 1 0 0 -0.330658 1.488724 1.488724 -3.308107 - 1 0 1 0 6.073259 -30.130097 -30.130097 66.333452 - 1 0 0 1 3.386482 -16.570110 -16.570110 36.526702 - - 2 2 0 0 -2.877010 -5.017643 -5.017643 7.158276 - 2 1 1 0 -1.895453 8.910343 8.910343 -19.716140 - 2 1 0 1 -0.980376 4.856502 4.856502 -10.693380 - 2 0 2 0 33.769516 -186.067498 -186.067498 405.904511 - 2 0 1 1 20.324381 -99.715753 -99.715753 219.755886 - 2 0 0 2 8.235464 -59.355766 -59.355766 126.946995 - - - Parallel integral file used 1 records with 0 large values - ------------------------------------------------------------------------- - QM/MM Energy ------------------------------------------------------------------------- - quantum energy -56.381402 (-.148029E+06 kjoule/mol) - quantum energy adjusted -0.381402 (-.100137E+04 kjoule/mol) - classical energy 0.068020 (0.178587E+03 kjoule/mol) - total qmmm energy -0.313382 (-.822783E+03 kjoule/mol) ------------------------------------------------------------------------- - - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.15450000 3.17420823 1.74700000 - 2 H 1.0000 -0.09850000 2.60550000 2.74200000 - 3 H 1.0000 0.49350000 4.12750000 1.81400000 - 4 H 1.0000 -1.24550000 3.47550000 1.53600000 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 10.4991074783 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -3.6509506085 61.2799541974 34.6216698236 - - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces - exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.47036021 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.154 3.174 1.747 7.00 -ATOM 2 H -0.098 2.605 2.742 1.00 -ATOM 3 H 0.493 4.127 1.814 1.00 -ATOM 4 H -1.245 3.475 1.536 1.00 -ATOM 5 H_L 0.183 2.594 1.005 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished - NWChem DFT Module - ----------------- - - - QM/MM of Lys monomer - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 5 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 1 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - AO basis - number of functions: 23 - number of shells: 14 - Convergence on energy requested: 1.00E-06 - Convergence on density requested: 1.00E-05 - Convergence on gradient requested: 5.00E-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 6.0 434 - H 0.35 45 7.0 434 - H_L 0.35 45 6.0 434 - Grid pruning is: on - Number of quadrature shells: 229 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00E-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-08 - Spatial weight screening/radius(au): 1.55E+01 - - - Loading old vectors from job with title : - -QM/MM of Lys monomer - - Time prior to 1st pass: 18.4 - - #quartets = 5.565E+03 #integrals = 3.621E+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./lys.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 35200 - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = ./lys.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 37 Max. recs in file = 187725 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.10 32097731 - Stack Space remaining (MW): 32.76 32763015 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.3807016566 -7.15E+01 5.37E-04 1.43E-04 20.3 - d= 0,ls=0.0,diis 2 -56.3807266824 -2.50E-05 2.22E-04 3.56E-05 20.9 - d= 0,ls=0.0,diis 3 -56.3807261841 4.98E-07 1.15E-04 4.22E-05 21.5 - d= 0,ls=0.0,diis 4 -56.3807305638 -4.38E-06 9.83E-06 1.03E-07 22.1 - d= 0,ls=0.0,diis 5 -56.3807305775 -1.38E-08 1.07E-06 1.73E-09 22.6 - - - Total DFT energy = -56.380730577547 - One electron energy = -102.712728799160 - Coulomb energy = 38.714507730547 - Exchange-Corr. energy = -7.486428193484 - Nuclear repulsion energy = 15.103918684550 - - Numeric. integr. density = 10.000000030275 - - Total iterative time = 4.2s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 2 Occ=2.000000E+00 E=-1.114636E+00 - MO Center= -1.4E-01, 3.1E+00, 1.7E+00, r^2= 7.2E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -0.491206 1 N s 2 -0.430671 1 N s - 1 0.208843 1 N s - - Vector 3 Occ=2.000000E+00 E=-7.520824E-01 - MO Center= -1.1E-01, 3.1E+00, 1.6E+00, r^2= 9.2E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.395372 1 N pz 4 0.296074 1 N py - 22 -0.266799 5 H s 9 0.230251 1 N pz - 3 -0.179588 1 N px 8 0.172146 1 N py - - Vector 4 Occ=2.000000E+00 E=-7.266020E-01 - MO Center= -2.4E-01, 3.1E+00, 1.9E+00, r^2= 1.0E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 -0.339334 1 N pz 4 0.335212 1 N py - 16 -0.239698 2 H s 9 -0.216463 1 N pz - 8 0.213457 1 N py 3 -0.195053 1 N px - 20 0.170511 4 H s - - Vector 5 Occ=2.000000E+00 E=-7.248507E-01 - MO Center= -1.5E-01, 3.4E+00, 1.7E+00, r^2= 1.0E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 -0.443208 1 N px 7 -0.283185 1 N px - 4 -0.262706 1 N py 18 -0.237815 3 H s - 20 0.179915 4 H s 8 -0.167708 1 N py - - Vector 6 Occ=0.000000E+00 E=-2.626159E-01 - MO Center= -2.4E-01, 3.4E+00, 1.9E+00, r^2= 2.9E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.367742 1 N s 19 -0.677540 3 H s - 21 -0.663832 4 H s 17 -0.649159 2 H s - 23 -0.357751 5 H s 2 0.308296 1 N s - - Vector 7 Occ=0.000000E+00 E=-2.042570E-01 - MO Center= -1.6E-01, 3.8E+00, 1.7E+00, r^2= 2.3E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.085077 3 H s 21 -0.844375 4 H s - 7 -0.655238 1 N px 3 -0.412105 1 N px - 8 -0.383281 1 N py 17 -0.265599 2 H s - 18 0.249829 3 H s 4 -0.241070 1 N py - 20 -0.192724 4 H s - - Vector 8 Occ=0.000000E+00 E=-2.017628E-01 - MO Center= -3.9E-01, 3.0E+00, 2.3E+00, r^2= 2.3E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -1.132820 2 H s 21 0.777665 4 H s - 9 0.512912 1 N pz 8 -0.489834 1 N py - 19 0.327662 3 H s 5 0.320100 1 N pz - 4 -0.305726 1 N py 7 0.287765 1 N px - 16 -0.254555 2 H s 3 0.179605 1 N px - - Vector 9 Occ=0.000000E+00 E=-1.414339E-01 - MO Center= 1.9E-01, 2.6E+00, 9.9E-01, r^2= 1.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 1.717440 5 H s 9 0.644485 1 N pz - 6 -0.595768 1 N s 8 0.495030 1 N py - 5 0.332392 1 N pz 17 -0.299870 2 H s - 7 -0.293072 1 N px 21 -0.286468 4 H s - 19 -0.276301 3 H s 4 0.255554 1 N py - - Vector 10 Occ=0.000000E+00 E= 3.147238E-01 - MO Center= -2.3E-01, 3.3E+00, 1.9E+00, r^2= 1.6E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -0.988916 1 N pz 8 -0.765445 1 N py - 22 -0.703379 5 H s 7 0.450265 1 N px - 5 0.391904 1 N pz 4 0.305490 1 N py - 6 0.297011 1 N s 16 0.244025 2 H s - 20 0.241541 4 H s 18 0.238707 3 H s - - Vector 11 Occ=0.000000E+00 E= 3.489410E-01 - MO Center= -7.1E-02, 3.2E+00, 1.7E+00, r^2= 1.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.870675 1 N px 9 0.662002 1 N pz - 20 0.654702 4 H s 16 -0.497676 2 H s - 3 -0.444035 1 N px 8 -0.340762 1 N py - 5 -0.334495 1 N pz 10 0.174521 1 N dxx - 4 0.170583 1 N py 18 -0.161778 3 H s - - Vector 12 Occ=0.000000E+00 E= 3.490446E-01 - MO Center= -2.1E-01, 3.1E+00, 1.7E+00, r^2= 1.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.869462 1 N py 18 -0.661526 3 H s - 7 0.626028 1 N px 16 0.474914 2 H s - 4 -0.443831 1 N py 9 -0.391882 1 N pz - 3 -0.322147 1 N px 11 -0.236528 1 N dxy - 5 0.197382 1 N pz 20 0.196764 4 H s - - Vector 13 Occ=0.000000E+00 E= 4.631881E-01 - MO Center= -1.8E-01, 3.6E+00, 1.9E+00, r^2= 2.5E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.139220 1 N s 19 -1.039952 3 H s - 21 -0.799230 4 H s 18 0.683683 3 H s - 8 0.618315 1 N py 2 -0.601755 1 N s - 17 -0.596578 2 H s 20 0.582108 4 H s - 16 0.494608 2 H s 9 0.463966 1 N pz - - Vector 14 Occ=0.000000E+00 E= 4.707264E-01 - MO Center= -3.4E-01, 3.7E+00, 1.7E+00, r^2= 2.5E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -1.308555 3 H s 21 1.259473 4 H s - 7 1.189774 1 N px 3 -0.724044 1 N px - 8 0.548772 1 N py 20 -0.543277 4 H s - 18 0.502400 3 H s 4 -0.338869 1 N py - 17 0.333019 2 H s 11 0.167482 1 N dxy - - Vector 15 Occ=0.000000E+00 E= 4.725168E-01 - MO Center= -2.8E-01, 2.9E+00, 2.4E+00, r^2= 2.3E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -1.583639 2 H s 9 0.952388 1 N pz - 21 0.862026 4 H s 8 -0.812617 1 N py - 16 0.676495 2 H s 5 -0.576205 1 N pz - 4 0.500537 1 N py 19 0.410822 3 H s - 7 0.396962 1 N px 20 -0.316760 4 H s - - Vector 16 Occ=0.000000E+00 E= 5.635818E-01 - MO Center= 1.3E-01, 2.7E+00, 1.1E+00, r^2= 1.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 1.746118 5 H s 22 -0.902811 5 H s - 6 -0.818714 1 N s 9 0.813321 1 N pz - 8 0.643733 1 N py 5 -0.559748 1 N pz - 4 -0.442170 1 N py 2 0.412574 1 N s - 7 -0.369973 1 N px 3 0.254501 1 N px - - - center of mass - -------------- - x = -0.29720780 y = 6.00957194 z = 3.31286273 - - moments of inertia (a.u.) - ------------------ - 11.688109026886 -0.222564474566 -0.285547641672 - -0.222564474566 11.933964170821 0.489125878521 - -0.285547641672 0.489125878521 12.184946972950 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 - - 1 1 0 0 -0.329723 1.487863 1.487863 -3.305448 - 1 0 1 0 6.076674 -30.052876 -30.052876 66.182426 - 1 0 0 1 3.384357 -16.568248 -16.568248 36.520854 - - 2 2 0 0 -2.885501 -5.022803 -5.022803 7.160106 - 2 1 1 0 -1.900463 8.882773 8.882773 -19.666010 - 2 1 0 1 -0.981814 4.854261 4.854261 -10.690335 - 2 0 2 0 33.815540 -185.149197 -185.149197 404.113934 - 2 0 1 1 20.333545 -99.455238 -99.455238 219.244020 - 2 0 0 2 8.230704 -59.347021 -59.347021 126.924746 - - - Parallel integral file used 1 records with 0 large values - ------------------------------------------------------------------------- - QM/MM Energy ------------------------------------------------------------------------- - quantum energy -56.380731 (-.148028E+06 kjoule/mol) - quantum energy adjusted -0.380731 (-.999608E+03 kjoule/mol) - classical energy 0.068307 (0.179339E+03 kjoule/mol) - total qmmm energy -0.312424 (-.820269E+03 kjoule/mol) ------------------------------------------------------------------------- - - checkgrad 2 -0.04788090 -0.04787300 0.79053922E-05 0.28042065 0.010000 -0.000451 - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.15450000 3.17950000 1.75229177 - 2 H 1.0000 -0.09850000 2.60550000 2.74200000 - 3 H 1.0000 0.49350000 4.12750000 1.81400000 - 4 H 1.0000 -1.24550000 3.47550000 1.53600000 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 10.5186803858 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -3.6509506085 61.3499541959 34.6916698220 - - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces - exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.47735326 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.154 3.179 1.752 7.00 -ATOM 2 H -0.098 2.605 2.742 1.00 -ATOM 3 H 0.493 4.127 1.814 1.00 -ATOM 4 H -1.245 3.475 1.536 1.00 -ATOM 5 H_L 0.181 2.599 1.010 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished - NWChem DFT Module - ----------------- - - - QM/MM of Lys monomer - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 5 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 1 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - AO basis - number of functions: 23 - number of shells: 14 - Convergence on energy requested: 1.00E-06 - Convergence on density requested: 1.00E-05 - Convergence on gradient requested: 5.00E-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 6.0 434 - H 0.35 45 7.0 434 - H_L 0.35 45 6.0 434 - Grid pruning is: on - Number of quadrature shells: 229 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00E-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-08 - Spatial weight screening/radius(au): 1.54E+01 - - - Loading old vectors from job with title : - -QM/MM of Lys monomer - - Time prior to 1st pass: 22.8 - - #quartets = 5.565E+03 #integrals = 3.621E+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./lys.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 35200 - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = ./lys.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 37 Max. recs in file = 187725 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.10 32097731 - Stack Space remaining (MW): 32.76 32763015 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.3814823678 -7.15E+01 3.53E-04 6.02E-05 24.7 - d= 0,ls=0.0,diis 2 -56.3814878997 -5.53E-06 1.84E-04 4.31E-05 25.2 - d= 0,ls=0.0,diis 3 -56.3814909917 -3.09E-06 6.89E-05 1.49E-05 25.8 - d= 0,ls=0.0,diis 4 -56.3814925214 -1.53E-06 7.20E-06 7.65E-08 26.4 - d= 0,ls=0.0,diis 5 -56.3814925310 -9.53E-09 2.58E-07 9.56E-11 26.9 - - - Total DFT energy = -56.381492530968 - One electron energy = -102.752207048458 - Coulomb energy = 38.732996051650 - Exchange-Corr. energy = -7.488602653272 - Nuclear repulsion energy = 15.126321119112 - - Numeric. integr. density = 10.000000016646 - - Total iterative time = 4.2s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 2 Occ=2.000000E+00 E=-1.115519E+00 - MO Center= -1.3E-01, 3.1E+00, 1.7E+00, r^2= 7.2E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.490518 1 N s 2 0.430612 1 N s - 1 -0.208781 1 N s - - Vector 3 Occ=2.000000E+00 E=-7.514966E-01 - MO Center= -1.0E-01, 3.1E+00, 1.6E+00, r^2= 9.2E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 -0.396438 1 N pz 4 -0.298975 1 N py - 22 0.266953 5 H s 9 -0.230709 1 N pz - 8 -0.173721 1 N py 3 0.173486 1 N px - - Vector 4 Occ=2.000000E+00 E=-7.277282E-01 - MO Center= -1.3E-01, 3.1E+00, 2.0E+00, r^2= 1.0E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 -0.400829 1 N py 5 0.321047 1 N pz - 8 -0.255083 1 N py 16 0.244734 2 H s - 9 0.204714 1 N pz - - Vector 5 Occ=2.000000E+00 E=-7.262753E-01 - MO Center= -2.6E-01, 3.4E+00, 1.7E+00, r^2= 1.0E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 -0.484576 1 N px 7 -0.309169 1 N px - 20 0.226304 4 H s 18 -0.200562 3 H s - - Vector 6 Occ=0.000000E+00 E=-2.621050E-01 - MO Center= -2.5E-01, 3.3E+00, 1.9E+00, r^2= 2.9E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.371659 1 N s 21 -0.673310 4 H s - 19 -0.669551 3 H s 17 -0.652356 2 H s - 23 -0.356881 5 H s 2 0.308420 1 N s - - Vector 7 Occ=0.000000E+00 E=-2.028614E-01 - MO Center= -4.4E-01, 3.7E+00, 1.7E+00, r^2= 2.3E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.040558 4 H s 19 -0.942911 3 H s - 7 0.715866 1 N px 3 0.447871 1 N px - 20 0.236655 4 H s 18 -0.213920 3 H s - 8 0.213451 1 N py 9 0.156720 1 N pz - - Vector 8 Occ=0.000000E+00 E=-2.008090E-01 - MO Center= -1.0E-01, 3.0E+00, 2.4E+00, r^2= 2.3E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.162629 2 H s 19 -0.656787 3 H s - 8 0.588013 1 N py 9 -0.489948 1 N pz - 21 -0.477776 4 H s 4 0.365572 1 N py - 5 -0.304571 1 N pz 16 0.259453 2 H s - - Vector 9 Occ=0.000000E+00 E=-1.419730E-01 - MO Center= 1.9E-01, 2.6E+00, 9.9E-01, r^2= 1.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 1.716912 5 H s 9 0.643969 1 N pz - 6 -0.594827 1 N s 8 0.496863 1 N py - 5 0.332326 1 N pz 17 -0.297995 2 H s - 7 -0.287677 1 N px 19 -0.282782 3 H s - 21 -0.279467 4 H s 4 0.256615 1 N py - - Vector 10 Occ=0.000000E+00 E= 3.127399E-01 - MO Center= -2.3E-01, 3.3E+00, 1.9E+00, r^2= 1.6E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.980318 1 N pz 8 0.760714 1 N py - 22 0.697267 5 H s 7 -0.440456 1 N px - 5 -0.391111 1 N pz 4 -0.305174 1 N py - 6 -0.295157 1 N s 16 -0.250179 2 H s - 18 -0.246610 3 H s 20 -0.246150 4 H s - - Vector 11 Occ=0.000000E+00 E= 3.486889E-01 - MO Center= -6.7E-02, 3.2E+00, 1.7E+00, r^2= 1.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -0.988488 1 N px 20 -0.680266 4 H s - 9 -0.561375 1 N pz 3 0.502562 1 N px - 16 0.385977 2 H s 18 0.301122 3 H s - 5 0.282932 1 N pz 11 0.193732 1 N dxy - 10 -0.168468 1 N dxx 21 0.152588 4 H s - - Vector 12 Occ=0.000000E+00 E= 3.487653E-01 - MO Center= -2.1E-01, 3.1E+00, 1.7E+00, r^2= 1.7E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.927650 1 N py 18 -0.613676 3 H s - 16 0.569032 2 H s 9 -0.528958 1 N pz - 4 -0.467572 1 N py 7 0.430370 1 N px - 5 0.264765 1 N pz 3 -0.219083 1 N px - 11 -0.200614 1 N dxy 14 -0.179134 1 N dyz - - Vector 13 Occ=0.000000E+00 E= 4.649054E-01 - MO Center= -3.6E-01, 3.5E+00, 1.9E+00, r^2= 2.5E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -1.138255 1 N s 21 0.964143 4 H s - 19 0.882074 3 H s 20 -0.649055 4 H s - 18 -0.614041 3 H s 17 0.604429 2 H s - 2 0.604372 1 N s 8 -0.576069 1 N py - 16 -0.495946 2 H s 9 -0.459183 1 N pz - - Vector 14 Occ=0.000000E+00 E= 4.716212E-01 - MO Center= -3.3E-01, 3.7E+00, 1.7E+00, r^2= 2.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 -1.316005 4 H s 19 1.300104 3 H s - 7 -1.219434 1 N px 3 0.745390 1 N px - 18 -0.539020 3 H s 20 0.524765 4 H s - 8 -0.422948 1 N py 9 -0.264287 1 N pz - 4 0.256804 1 N py 11 -0.168967 1 N dxy - - Vector 15 Occ=0.000000E+00 E= 4.732126E-01 - MO Center= -1.2E-01, 2.9E+00, 2.4E+00, r^2= 2.2E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -1.613805 2 H s 9 0.928398 1 N pz - 8 -0.922850 1 N py 19 0.711506 3 H s - 16 0.690948 2 H s 4 0.568774 1 N py - 5 -0.560610 1 N pz 21 0.558125 4 H s - 18 -0.252280 3 H s 20 -0.189822 4 H s - - Vector 16 Occ=0.000000E+00 E= 5.636158E-01 - MO Center= 1.3E-01, 2.7E+00, 1.1E+00, r^2= 1.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 1.744257 5 H s 22 -0.905363 5 H s - 6 -0.833942 1 N s 9 0.805118 1 N pz - 8 0.636764 1 N py 5 -0.556690 1 N pz - 4 -0.439530 1 N py 2 0.420342 1 N s - 7 -0.368053 1 N px 3 0.253999 1 N px - - - center of mass - -------------- - x = -0.29737643 y = 6.01780706 z = 3.32117886 - - moments of inertia (a.u.) - ------------------ - 11.635345741656 -0.232118235053 -0.296968566869 - -0.232118235053 11.898971590318 0.515060607650 - -0.296968566869 0.515060607650 12.159375520348 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 - - 1 1 0 0 -0.330809 1.488828 1.488828 -3.308465 - 1 0 1 0 6.076016 -30.092415 -30.092415 66.260845 - 1 0 0 1 3.384202 -16.608260 -16.608260 36.600722 - - 2 2 0 0 -2.879961 -5.018995 -5.018995 7.158030 - 2 1 1 0 -1.899423 8.899467 8.899467 -19.698357 - 2 1 0 1 -0.978615 4.867254 4.867254 -10.713123 - 2 0 2 0 33.805502 -185.615761 -185.615761 405.037023 - 2 0 1 1 20.316028 -99.822062 -99.822062 219.960152 - 2 0 0 2 8.219750 -59.602733 -59.602733 127.425216 - - - Parallel integral file used 1 records with 0 large values - ------------------------------------------------------------------------- - QM/MM Energy ------------------------------------------------------------------------- - quantum energy -56.381493 (-.148030E+06 kjoule/mol) - quantum energy adjusted -0.381493 (-.100161E+04 kjoule/mol) - classical energy 0.067999 (0.178532E+03 kjoule/mol) - total qmmm energy -0.313493 (-.823077E+03 kjoule/mol) ------------------------------------------------------------------------- - - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.15450000 3.17950000 1.74170823 - 2 H 1.0000 -0.09850000 2.60550000 2.74200000 - 3 H 1.0000 0.49350000 4.12750000 1.81400000 - 4 H 1.0000 -1.24550000 3.47550000 1.53600000 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 10.4967492828 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -3.6509506085 61.3499541959 34.5516698251 - - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces - exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.46952198 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.154 3.179 1.742 7.00 -ATOM 2 H -0.098 2.605 2.742 1.00 -ATOM 3 H 0.493 4.127 1.814 1.00 -ATOM 4 H -1.245 3.475 1.536 1.00 -ATOM 5 H_L 0.183 2.596 1.003 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished - NWChem DFT Module - ----------------- - - - QM/MM of Lys monomer - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 5 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 1 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - AO basis - number of functions: 23 - number of shells: 14 - Convergence on energy requested: 1.00E-06 - Convergence on density requested: 1.00E-05 - Convergence on gradient requested: 5.00E-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 6.0 434 - H 0.35 45 7.0 434 - H_L 0.35 45 6.0 434 - Grid pruning is: on - Number of quadrature shells: 229 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00E-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-08 - Spatial weight screening/radius(au): 1.55E+01 - - - Loading old vectors from job with title : - -QM/MM of Lys monomer - - Time prior to 1st pass: 27.1 - - #quartets = 5.565E+03 #integrals = 3.621E+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./lys.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 35200 - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = ./lys.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 37 Max. recs in file = 187725 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.10 32097731 - Stack Space remaining (MW): 32.76 32763015 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.3806164156 -7.15E+01 5.26E-04 1.34E-04 29.0 - d= 0,ls=0.0,diis 2 -56.3806359060 -1.95E-05 2.47E-04 5.61E-05 29.6 - d= 0,ls=0.0,diis 3 -56.3806377096 -1.80E-06 1.13E-04 4.11E-05 30.1 - d= 0,ls=0.0,diis 4 -56.3806419674 -4.26E-06 1.01E-05 1.24E-07 30.7 - d= 0,ls=0.0,diis 5 -56.3806419836 -1.61E-08 7.79E-07 9.80E-10 31.3 - - - Total DFT energy = -56.380641983564 - One electron energy = -102.707984658913 - Coulomb energy = 38.712286424933 - Exchange-Corr. energy = -7.486166377428 - Nuclear repulsion energy = 15.101222627844 - - Numeric. integr. density = 10.000000007770 - - Total iterative time = 4.2s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 2 Occ=2.000000E+00 E=-1.114530E+00 - MO Center= -1.4E-01, 3.1E+00, 1.7E+00, r^2= 7.2E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -0.491288 1 N s 2 -0.430678 1 N s - 1 0.208850 1 N s - - Vector 3 Occ=2.000000E+00 E=-7.521460E-01 - MO Center= -1.1E-01, 3.1E+00, 1.6E+00, r^2= 9.2E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.382557 1 N pz 4 0.311685 1 N py - 22 -0.266806 5 H s 9 0.222576 1 N pz - 8 0.181545 1 N py 3 -0.180784 1 N px - - Vector 4 Occ=2.000000E+00 E=-7.262514E-01 - MO Center= -2.6E-01, 3.4E+00, 1.7E+00, r^2= 1.0E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 -0.483151 1 N px 7 -0.308020 1 N px - 20 0.227445 4 H s 18 -0.198550 3 H s - - Vector 5 Occ=2.000000E+00 E=-7.249013E-01 - MO Center= -1.3E-01, 3.1E+00, 2.0E+00, r^2= 1.0E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.392767 1 N py 5 -0.332451 1 N pz - 8 0.251026 1 N py 16 -0.247269 2 H s - 9 -0.212155 1 N pz - - Vector 6 Occ=0.000000E+00 E=-2.626705E-01 - MO Center= -2.4E-01, 3.3E+00, 2.0E+00, r^2= 2.9E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.367418 1 N s 17 -0.676490 2 H s - 19 -0.659953 3 H s 21 -0.653669 4 H s - 23 -0.357918 5 H s 2 0.308306 1 N s - - Vector 7 Occ=0.000000E+00 E=-2.041336E-01 - MO Center= -6.9E-02, 3.1E+00, 2.3E+00, r^2= 2.3E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.123894 2 H s 19 -0.708689 3 H s - 8 0.587426 1 N py 9 -0.480015 1 N pz - 21 -0.443610 4 H s 4 0.369360 1 N py - 5 -0.301832 1 N pz 16 0.258667 2 H s - 18 -0.161317 3 H s - - Vector 8 Occ=0.000000E+00 E=-2.021718E-01 - MO Center= -4.9E-01, 3.7E+00, 1.7E+00, r^2= 2.3E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.069498 4 H s 19 -0.907365 3 H s - 7 0.718633 1 N px 3 0.449123 1 N px - 20 0.241524 4 H s 18 -0.205793 3 H s - 8 0.188320 1 N py 9 0.179856 1 N pz - - Vector 9 Occ=0.000000E+00 E=-1.413718E-01 - MO Center= 1.9E-01, 2.6E+00, 9.8E-01, r^2= 1.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -1.717538 5 H s 9 -0.634304 1 N pz - 6 0.595972 1 N s 8 -0.507703 1 N py - 5 -0.327318 1 N pz 21 0.295378 4 H s - 7 0.293941 1 N px 19 0.290235 3 H s - 17 0.277218 2 H s 4 -0.261824 1 N py - - Vector 10 Occ=0.000000E+00 E= 3.149607E-01 - MO Center= -2.3E-01, 3.3E+00, 1.9E+00, r^2= 1.6E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -0.979412 1 N pz 8 -0.779473 1 N py - 22 -0.704132 5 H s 7 0.451332 1 N px - 5 0.389715 1 N pz 4 0.308508 1 N py - 6 0.297225 1 N s 20 0.242507 4 H s - 18 0.241048 3 H s 16 0.238369 2 H s - - Vector 11 Occ=0.000000E+00 E= 3.489411E-01 - MO Center= -9.5E-02, 3.1E+00, 1.7E+00, r^2= 1.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -1.070985 1 N px 20 -0.668803 4 H s - 3 0.542885 1 N px 18 0.463234 3 H s - 9 -0.386253 1 N pz 11 0.244219 1 N dxy - 16 0.201676 2 H s 5 0.196904 1 N pz - 21 0.150748 4 H s - - Vector 12 Occ=0.000000E+00 E= 3.491082E-01 - MO Center= -1.8E-01, 3.2E+00, 1.7E+00, r^2= 1.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -0.915080 1 N py 9 0.665398 1 N pz - 16 -0.650692 2 H s 18 0.504854 3 H s - 4 0.468101 1 N py 5 -0.341840 1 N pz - 14 0.195018 1 N dyz 15 -0.157647 1 N dzz - 17 0.154224 2 H s 20 0.153178 4 H s - - Vector 13 Occ=0.000000E+00 E= 4.630662E-01 - MO Center= -2.1E-01, 3.3E+00, 2.2E+00, r^2= 2.5E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -1.144318 1 N s 17 1.029522 2 H s - 19 0.748755 3 H s 9 -0.690383 1 N pz - 16 -0.680574 2 H s 21 0.666504 4 H s - 2 0.604084 1 N s 18 -0.561398 3 H s - 20 -0.526586 4 H s 23 -0.434940 5 H s - - Vector 14 Occ=0.000000E+00 E= 4.708326E-01 - MO Center= -4.1E-02, 3.3E+00, 2.2E+00, r^2= 2.5E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -1.361065 2 H s 19 1.088230 3 H s - 8 -1.087410 1 N py 9 0.727330 1 N pz - 4 0.659253 1 N py 21 0.605185 4 H s - 16 0.518445 2 H s 18 -0.478638 3 H s - 5 -0.449767 1 N pz 20 -0.281770 4 H s - - Vector 15 Occ=0.000000E+00 E= 4.721312E-01 - MO Center= -5.5E-01, 3.6E+00, 1.7E+00, r^2= 2.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 -1.470067 4 H s 7 -1.254767 1 N px - 19 1.106317 3 H s 3 0.765182 1 N px - 20 0.612614 4 H s 18 -0.434726 3 H s - 9 -0.313210 1 N pz 8 -0.250847 1 N py - 17 0.222865 2 H s 5 0.193718 1 N pz - - Vector 16 Occ=0.000000E+00 E= 5.635779E-01 - MO Center= 1.4E-01, 2.7E+00, 1.1E+00, r^2= 1.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 1.746336 5 H s 22 -0.902502 5 H s - 9 0.817554 1 N pz 6 -0.816924 1 N s - 8 0.640438 1 N py 5 -0.561675 1 N pz - 4 -0.440491 1 N py 2 0.411662 1 N s - 7 -0.370191 1 N px 3 0.254562 1 N px - - - center of mass - -------------- - x = -0.29718748 y = 6.01748021 z = 3.30487482 - - moments of inertia (a.u.) - ------------------ - 11.694392768534 -0.224555940588 -0.281708916887 - -0.224555940588 11.949308284763 0.488646721101 - -0.281708916887 0.488646721101 12.176828975056 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 - - 1 1 0 0 -0.329585 1.487750 1.487750 -3.305084 - 1 0 1 0 6.073895 -30.090551 -30.090551 66.254996 - 1 0 0 1 3.386624 -16.530117 -16.530117 36.446859 - - 2 2 0 0 -2.882514 -5.021436 -5.021436 7.160357 - 2 1 1 0 -1.896595 8.893590 8.893590 -19.683775 - 2 1 0 1 -0.983616 4.843486 4.843486 -10.670589 - 2 0 2 0 33.779311 -185.600151 -185.600151 404.979613 - 2 0 1 1 20.341773 -99.349020 -99.349020 219.039813 - 2 0 0 2 8.246295 -59.100902 -59.100902 126.448099 - - - Parallel integral file used 1 records with 0 large values - ------------------------------------------------------------------------- - QM/MM Energy ------------------------------------------------------------------------- - quantum energy -56.380642 (-.148027E+06 kjoule/mol) - quantum energy adjusted -0.380642 (-.999376E+03 kjoule/mol) - classical energy 0.068334 (0.179411E+03 kjoule/mol) - total qmmm energy -0.312308 (-.819964E+03 kjoule/mol) ------------------------------------------------------------------------- - - checkgrad 3 -0.05928056 -0.05927099 0.95694010E-05 0.30267053 0.010000 -0.000562 - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.15450000 3.17950000 1.74700000 - 2 H 1.0000 -0.09320823 2.60550000 2.74200000 - 3 H 1.0000 0.49350000 4.12750000 1.81400000 - 4 H 1.0000 -1.24550000 3.47550000 1.53600000 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 10.5067458584 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -3.6409506088 61.3499541959 34.6216698236 - - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces - exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.47343333 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.154 3.179 1.747 7.00 -ATOM 2 H -0.093 2.605 2.742 1.00 -ATOM 3 H 0.493 4.127 1.814 1.00 -ATOM 4 H -1.245 3.475 1.536 1.00 -ATOM 5 H_L 0.182 2.597 1.007 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished - NWChem DFT Module - ----------------- - - - QM/MM of Lys monomer - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 5 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 1 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - AO basis - number of functions: 23 - number of shells: 14 - Convergence on energy requested: 1.00E-06 - Convergence on density requested: 1.00E-05 - Convergence on gradient requested: 5.00E-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 6.0 434 - H 0.35 45 7.0 434 - H_L 0.35 45 6.0 434 - Grid pruning is: on - Number of quadrature shells: 229 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00E-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-08 - Spatial weight screening/radius(au): 1.54E+01 - - - Loading old vectors from job with title : - -QM/MM of Lys monomer - - Time prior to 1st pass: 31.4 - - #quartets = 5.565E+03 #integrals = 3.621E+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./lys.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 35200 - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = ./lys.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 37 Max. recs in file = 187725 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.10 32097731 - Stack Space remaining (MW): 32.76 32763015 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.3810382380 -7.15E+01 2.73E-04 3.83E-05 33.3 - d= 0,ls=0.0,diis 2 -56.3810438891 -5.65E-06 1.23E-04 1.29E-05 33.9 - d= 0,ls=0.0,diis 3 -56.3810441631 -2.74E-07 5.95E-05 1.10E-05 34.5 - d= 0,ls=0.0,diis 4 -56.3810452967 -1.13E-06 6.24E-06 6.01E-08 35.0 - d= 0,ls=0.0,diis 5 -56.3810453040 -7.32E-09 3.81E-07 1.63E-10 35.6 - - - Total DFT energy = -56.381045303996 - One electron energy = -102.728697848429 - Coulomb energy = 38.722016677017 - Exchange-Corr. energy = -7.487307382350 - Nuclear repulsion energy = 15.112943249766 - - Numeric. integr. density = 10.000000174286 - - Total iterative time = 4.2s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 2 Occ=2.000000E+00 E=-1.114997E+00 - MO Center= -1.3E-01, 3.1E+00, 1.7E+00, r^2= 7.2E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -0.490909 1 N s 2 -0.430636 1 N s - 1 0.208812 1 N s - - Vector 3 Occ=2.000000E+00 E=-7.516872E-01 - MO Center= -1.0E-01, 3.1E+00, 1.6E+00, r^2= 9.2E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.387895 1 N pz 4 0.308894 1 N py - 22 -0.266913 5 H s 9 0.225617 1 N pz - 8 0.179868 1 N py 3 -0.174809 1 N px - - Vector 4 Occ=2.000000E+00 E=-7.266821E-01 - MO Center= -3.5E-01, 3.2E+00, 1.8E+00, r^2= 1.0E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.376020 1 N px 5 0.306939 1 N pz - 7 0.239864 1 N px 20 -0.233152 4 H s - 9 0.195782 1 N pz 16 0.189167 2 H s - 4 -0.172641 1 N py - - Vector 5 Occ=2.000000E+00 E=-7.259315E-01 - MO Center= -3.8E-02, 3.3E+00, 1.8E+00, r^2= 1.0E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 -0.379465 1 N py 3 -0.307951 1 N px - 18 -0.243065 3 H s 8 -0.242141 1 N py - 7 -0.196322 1 N px 5 0.163777 1 N pz - 16 0.160809 2 H s - - Vector 6 Occ=0.000000E+00 E=-2.624241E-01 - MO Center= -2.4E-01, 3.3E+00, 1.9E+00, r^2= 2.9E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -1.369374 1 N s 17 0.665248 2 H s - 21 0.664680 4 H s 19 0.662904 3 H s - 23 0.356998 5 H s 2 -0.308405 1 N s - - Vector 7 Occ=0.000000E+00 E=-2.027519E-01 - MO Center= 1.9E-01, 3.6E+00, 2.1E+00, r^2= 2.3E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -1.119716 3 H s 17 0.788171 2 H s - 8 0.577503 1 N py 7 0.424072 1 N px - 4 0.361446 1 N py 21 0.329294 4 H s - 3 0.265218 1 N px 9 -0.262478 1 N pz - 18 -0.254111 3 H s 16 0.179370 2 H s - - Vector 8 Occ=0.000000E+00 E=-2.022409E-01 - MO Center= -7.3E-01, 3.2E+00, 2.0E+00, r^2= 2.3E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 -1.103093 4 H s 17 0.837698 2 H s - 7 -0.581707 1 N px 9 -0.442023 1 N pz - 3 -0.363463 1 N px 5 -0.276287 1 N pz - 19 0.265417 3 H s 20 -0.249539 4 H s - 8 0.226338 1 N py 16 0.189280 2 H s - - Vector 9 Occ=0.000000E+00 E=-1.417135E-01 - MO Center= 1.9E-01, 2.6E+00, 9.9E-01, r^2= 1.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 1.717315 5 H s 9 0.638413 1 N pz - 6 -0.596212 1 N s 8 0.503432 1 N py - 5 0.329507 1 N pz 7 -0.289700 1 N px - 19 -0.288543 3 H s 21 -0.286684 4 H s - 17 -0.284913 2 H s 4 0.259952 1 N py - - Vector 10 Occ=0.000000E+00 E= 3.137103E-01 - MO Center= -2.3E-01, 3.3E+00, 1.9E+00, r^2= 1.6E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -0.981416 1 N pz 8 -0.762396 1 N py - 22 -0.700030 5 H s 7 0.451799 1 N px - 5 0.391933 1 N pz 4 0.302544 1 N py - 6 0.296616 1 N s 16 0.248603 2 H s - 20 0.247691 4 H s 18 0.238173 3 H s - - Vector 11 Occ=0.000000E+00 E= 3.484007E-01 - MO Center= -2.0E-01, 3.1E+00, 1.7E+00, r^2= 1.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -0.831872 1 N py 7 -0.722761 1 N px - 18 0.680079 3 H s 4 0.421864 1 N py - 16 -0.409728 2 H s 3 0.368583 1 N px - 9 0.304264 1 N pz 20 -0.266941 4 H s - 11 0.253510 1 N dxy 5 -0.156911 1 N pz - - Vector 12 Occ=0.000000E+00 E= 3.495897E-01 - MO Center= -8.0E-02, 3.2E+00, 1.7E+00, r^2= 1.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -0.797014 1 N px 9 -0.704356 1 N pz - 20 -0.631092 4 H s 16 0.546272 2 H s - 8 0.434036 1 N py 3 0.403385 1 N px - 5 0.356478 1 N pz 4 -0.219924 1 N py - 10 -0.175668 1 N dxx - - Vector 13 Occ=0.000000E+00 E= 4.641285E-01 - MO Center= -2.6E-01, 3.4E+00, 2.0E+00, r^2= 2.5E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -1.152626 1 N s 17 0.833593 2 H s - 19 0.832476 3 H s 21 0.808018 4 H s - 2 0.610465 1 N s 18 -0.599143 3 H s - 16 -0.597775 2 H s 9 -0.588005 1 N pz - 20 -0.585135 4 H s 8 -0.454998 1 N py - - Vector 14 Occ=0.000000E+00 E= 4.717814E-01 - MO Center= 1.4E-01, 3.3E+00, 2.2E+00, r^2= 2.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.320644 2 H s 19 -1.301323 3 H s - 8 1.069337 1 N py 9 -0.659700 1 N pz - 4 -0.652972 1 N py 16 -0.536956 2 H s - 18 0.529186 3 H s 5 0.402886 1 N pz - 7 0.397580 1 N px 3 -0.242936 1 N px - - Vector 15 Occ=0.000000E+00 E= 4.718836E-01 - MO Center= -6.7E-01, 3.4E+00, 1.8E+00, r^2= 2.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.522778 4 H s 7 1.179329 1 N px - 19 -0.765054 3 H s 17 -0.729965 2 H s - 3 -0.719830 1 N px 20 -0.622555 4 H s - 9 0.584942 1 N pz 5 -0.357549 1 N pz - 18 0.307866 3 H s 16 0.293846 2 H s - - Vector 16 Occ=0.000000E+00 E= 5.636058E-01 - MO Center= 1.4E-01, 2.7E+00, 1.1E+00, r^2= 1.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -1.745135 5 H s 22 0.904205 5 H s - 6 0.825956 1 N s 9 -0.811457 1 N pz - 8 -0.638711 1 N py 5 0.559391 1 N pz - 4 0.440083 1 N py 2 -0.416174 1 N s - 7 0.366057 1 N px 3 -0.253178 1 N px - - - center of mass - -------------- - x = -0.29672327 y = 6.01764389 z = 3.31302616 - - moments of inertia (a.u.) - ------------------ - 11.664635443914 -0.217322463680 -0.308164750498 - -0.217322463680 11.926253769016 0.501842879668 - -0.308164750498 0.501842879668 12.170413194861 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 - - 1 1 0 0 -0.327101 1.484838 1.484838 -3.296777 - 1 0 1 0 6.074901 -30.091512 -30.091512 66.257925 - 1 0 0 1 3.385385 -16.569197 -16.569197 36.523778 - - 2 2 0 0 -2.881358 -5.018462 -5.018462 7.155566 - 2 1 1 0 -1.885767 8.878034 8.878034 -19.641836 - 2 1 0 1 -0.960479 4.839779 4.839779 -10.640037 - 2 0 2 0 33.791054 -185.608650 -185.608650 405.008354 - 2 0 1 1 20.328443 -99.585734 -99.585734 219.499911 - 2 0 0 2 8.232491 -59.351686 -59.351686 126.935863 - - - Parallel integral file used 1 records with 0 large values - ------------------------------------------------------------------------- - QM/MM Energy ------------------------------------------------------------------------- - quantum energy -56.381045 (-.148028E+06 kjoule/mol) - quantum energy adjusted -0.381045 (-.100043E+04 kjoule/mol) - classical energy 0.068141 (0.178904E+03 kjoule/mol) - total qmmm energy -0.312904 (-.821530E+03 kjoule/mol) ------------------------------------------------------------------------- - - Increasing the step 2.66326933E-05 0.00999999978 - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.15450000 3.17950000 1.74700000 - 2 H 1.0000 -0.04558228 2.60550000 2.74200000 - 3 H 1.0000 0.49350000 4.12750000 1.81400000 - 4 H 1.0000 -1.24550000 3.47550000 1.53600000 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 10.4947497162 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -3.5509506108 61.3499541959 34.6216698236 - - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces - exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.47343333 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.154 3.179 1.747 7.00 -ATOM 2 H -0.046 2.605 2.742 1.00 -ATOM 3 H 0.493 4.127 1.814 1.00 -ATOM 4 H -1.245 3.475 1.536 1.00 -ATOM 5 H_L 0.182 2.597 1.007 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished - NWChem DFT Module - ----------------- - - - QM/MM of Lys monomer - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 5 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 1 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - AO basis - number of functions: 23 - number of shells: 14 - Convergence on energy requested: 1.00E-06 - Convergence on density requested: 1.00E-05 - Convergence on gradient requested: 5.00E-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 6.0 434 - H 0.35 45 7.0 434 - H_L 0.35 45 6.0 434 - Grid pruning is: on - Number of quadrature shells: 229 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00E-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-08 - Spatial weight screening/radius(au): 1.54E+01 - - - Loading old vectors from job with title : - -QM/MM of Lys monomer - - Time prior to 1st pass: 35.7 - - #quartets = 5.565E+03 #integrals = 3.621E+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./lys.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 35200 - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = ./lys.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 37 Max. recs in file = 187725 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.10 32097731 - Stack Space remaining (MW): 32.76 32763015 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.3803105397 -7.15E+01 8.89E-04 4.54E-04 37.6 - d= 0,ls=0.0,diis 2 -56.3803942491 -8.37E-05 2.34E-04 3.86E-05 38.2 - d= 0,ls=0.0,diis 3 -56.3803961569 -1.91E-06 1.17E-04 2.73E-05 38.8 - d= 0,ls=0.0,diis 4 -56.3803987262 -2.57E-06 3.40E-05 3.11E-06 39.4 - d= 0,ls=0.0,diis 5 -56.3803990662 -3.40E-07 7.94E-07 4.79E-10 40.0 - - - Total DFT energy = -56.380399066196 - One electron energy = -102.709719122113 - Coulomb energy = 38.713445643484 - Exchange-Corr. energy = -7.486247909104 - Nuclear repulsion energy = 15.102122321538 - - Numeric. integr. density = 10.000001044395 - - Total iterative time = 4.2s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 2 Occ=2.000000E+00 E=-1.114670E+00 - MO Center= -1.3E-01, 3.1E+00, 1.7E+00, r^2= 7.2E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -0.490982 1 N s 2 -0.430529 1 N s - 1 0.208773 1 N s - - Vector 3 Occ=2.000000E+00 E=-7.506357E-01 - MO Center= -9.1E-02, 3.1E+00, 1.6E+00, r^2= 9.2E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.375204 1 N pz 4 0.333903 1 N py - 22 -0.266131 5 H s 9 0.217502 1 N pz - 8 0.195544 1 N py 3 -0.155582 1 N px - - Vector 4 Occ=2.000000E+00 E=-7.298255E-01 - MO Center= -3.5E-01, 3.2E+00, 1.8E+00, r^2= 1.0E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 -0.394302 1 N px 5 -0.294596 1 N pz - 7 -0.252130 1 N px 20 0.236455 4 H s - 9 -0.188311 1 N pz 16 -0.181991 2 H s - - Vector 5 Occ=2.000000E+00 E=-7.225473E-01 - MO Center= -4.2E-02, 3.3E+00, 1.9E+00, r^2= 1.0E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 -0.368659 1 N py 3 -0.294760 1 N px - 8 -0.236264 1 N py 18 -0.233402 3 H s - 5 0.209412 1 N pz 7 -0.187050 1 N px - 16 0.175299 2 H s - - Vector 6 Occ=0.000000E+00 E=-2.631559E-01 - MO Center= -2.5E-01, 3.3E+00, 2.0E+00, r^2= 2.9E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.363411 1 N s 17 -0.678052 2 H s - 21 -0.671984 4 H s 19 -0.640122 3 H s - 23 -0.350805 5 H s 2 0.308227 1 N s - - Vector 7 Occ=0.000000E+00 E=-2.049284E-01 - MO Center= 2.3E-01, 3.5E+00, 2.1E+00, r^2= 2.3E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.102699 3 H s 17 -0.829575 2 H s - 8 -0.585449 1 N py 4 -0.369569 1 N py - 7 -0.368415 1 N px 9 0.303265 1 N pz - 18 0.251909 3 H s 3 -0.230561 1 N px - 21 -0.229023 4 H s 16 -0.195735 2 H s - - Vector 8 Occ=0.000000E+00 E=-2.004495E-01 - MO Center= -7.3E-01, 3.2E+00, 1.9E+00, r^2= 2.3E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 -1.126921 4 H s 17 0.780150 2 H s - 7 -0.624547 1 N px 9 -0.417672 1 N pz - 3 -0.388318 1 N px 19 0.355135 3 H s - 5 -0.260978 1 N pz 20 -0.251611 4 H s - 8 0.177804 1 N py 16 0.170817 2 H s - - Vector 9 Occ=0.000000E+00 E=-1.420609E-01 - MO Center= 2.0E-01, 2.6E+00, 9.8E-01, r^2= 1.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -1.717444 5 H s 9 -0.631870 1 N pz - 6 0.603206 1 N s 8 -0.512911 1 N py - 5 -0.326624 1 N pz 19 0.305639 3 H s - 7 0.280131 1 N px 21 0.279886 4 H s - 4 -0.266161 1 N py 17 0.261543 2 H s - - Vector 10 Occ=0.000000E+00 E= 3.122554E-01 - MO Center= -2.3E-01, 3.3E+00, 1.9E+00, r^2= 1.6E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.991405 1 N pz 22 0.689533 5 H s - 8 0.685158 1 N py 7 -0.503625 1 N px - 5 -0.405711 1 N pz 6 -0.298728 1 N s - 16 -0.288324 2 H s 20 -0.277790 4 H s - 4 -0.259825 1 N py 14 0.237552 1 N dyz - - Vector 11 Occ=0.000000E+00 E= 3.444775E-01 - MO Center= -2.2E-01, 3.1E+00, 1.7E+00, r^2= 1.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.908039 1 N py 18 -0.684587 3 H s - 7 0.634832 1 N px 4 -0.455963 1 N py - 16 0.403734 2 H s 3 -0.337454 1 N px - 11 -0.260186 1 N dxy 20 0.238144 4 H s - 9 -0.213142 1 N pz 19 0.161127 3 H s - - Vector 12 Occ=0.000000E+00 E= 3.567119E-01 - MO Center= -9.3E-02, 3.2E+00, 1.7E+00, r^2= 1.7E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.839868 1 N px 9 0.714570 1 N pz - 20 0.652833 4 H s 16 -0.527568 2 H s - 3 -0.414929 1 N px 8 -0.409128 1 N py - 5 -0.352557 1 N pz 4 0.205394 1 N py - 10 0.181565 1 N dxx - - Vector 13 Occ=0.000000E+00 E= 4.638142E-01 - MO Center= -1.7E-01, 3.3E+00, 2.1E+00, r^2= 2.5E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.140324 1 N s 17 -0.987595 2 H s - 19 -0.766571 3 H s 21 -0.705780 4 H s - 9 0.680163 1 N pz 16 0.661138 2 H s - 2 -0.605432 1 N s 18 0.583337 3 H s - 20 0.516653 4 H s 23 0.456554 5 H s - - Vector 14 Occ=0.000000E+00 E= 4.709853E-01 - MO Center= -7.1E-02, 3.2E+00, 2.2E+00, r^2= 2.5E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -1.402890 2 H s 8 -1.057990 1 N py - 19 1.000360 3 H s 9 0.766122 1 N pz - 21 0.666047 4 H s 4 0.642043 1 N py - 16 0.542675 2 H s 5 -0.472717 1 N pz - 18 -0.436893 3 H s 20 -0.299443 4 H s - - Vector 15 Occ=0.000000E+00 E= 4.718934E-01 - MO Center= -4.9E-01, 3.6E+00, 1.7E+00, r^2= 2.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 -1.424340 4 H s 7 -1.251561 1 N px - 19 1.175875 3 H s 3 0.762864 1 N px - 20 0.592975 4 H s 18 -0.464227 3 H s - 8 -0.323697 1 N py 9 -0.262728 1 N pz - 4 0.200009 1 N py 11 -0.161741 1 N dxy - - Vector 16 Occ=0.000000E+00 E= 5.637163E-01 - MO Center= 1.4E-01, 2.7E+00, 1.1E+00, r^2= 1.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -1.743007 5 H s 22 0.906479 5 H s - 6 0.832465 1 N s 9 -0.811452 1 N pz - 8 -0.640010 1 N py 5 0.560777 1 N pz - 4 0.440826 1 N py 2 -0.418416 1 N s - 7 0.338162 1 N px 3 -0.243100 1 N px - - - center of mass - -------------- - x = -0.29169375 y = 6.01764389 z = 3.31302616 - - moments of inertia (a.u.) - ------------------ - 11.664635443914 -0.118095388193 -0.477654934981 - -0.118095388193 11.955836142555 0.501842879668 - -0.477654934981 0.501842879668 12.199995568401 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 - - 1 1 0 0 -0.299276 1.453750 1.453750 -3.206777 - 1 0 1 0 6.074398 -30.091764 -30.091764 66.257925 - 1 0 0 1 3.385206 -16.569286 -16.569286 36.523778 - - 2 2 0 0 -2.878598 -5.005280 -5.005280 7.131961 - 2 1 1 0 -1.775765 8.711470 8.711470 -19.198704 - 2 1 0 1 -0.775119 4.699286 4.699286 -10.173691 - 2 0 2 0 33.777509 -185.615422 -185.615422 405.008354 - 2 0 1 1 20.325198 -99.587357 -99.587357 219.499911 - 2 0 0 2 8.226618 -59.354622 -59.354622 126.935863 - - - Parallel integral file used 1 records with 0 large values - ------------------------------------------------------------------------- - QM/MM Energy ------------------------------------------------------------------------- - quantum energy -56.380399 (-.148027E+06 kjoule/mol) - quantum energy adjusted -0.380399 (-.998738E+03 kjoule/mol) - classical energy 0.068112 (0.178828E+03 kjoule/mol) - total qmmm energy -0.312287 (-.819910E+03 kjoule/mol) ------------------------------------------------------------------------- - - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.15450000 3.17950000 1.74700000 - 2 H 1.0000 -0.15141772 2.60550000 2.74200000 - 3 H 1.0000 0.49350000 4.12750000 1.81400000 - 4 H 1.0000 -1.24550000 3.47550000 1.53600000 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 10.5138330760 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -3.7509506063 61.3499541959 34.6216698236 - - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces - exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.47343333 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.154 3.179 1.747 7.00 -ATOM 2 H -0.151 2.605 2.742 1.00 -ATOM 3 H 0.493 4.127 1.814 1.00 -ATOM 4 H -1.245 3.475 1.536 1.00 -ATOM 5 H_L 0.182 2.597 1.007 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished - NWChem DFT Module - ----------------- - - - QM/MM of Lys monomer - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 5 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 1 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - AO basis - number of functions: 23 - number of shells: 14 - Convergence on energy requested: 1.00E-06 - Convergence on density requested: 1.00E-05 - Convergence on gradient requested: 5.00E-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 6.0 434 - H 0.35 45 7.0 434 - H_L 0.35 45 6.0 434 - Grid pruning is: on - Number of quadrature shells: 229 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00E-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-08 - Spatial weight screening/radius(au): 1.55E+01 - - - Loading old vectors from job with title : - -QM/MM of Lys monomer - - Time prior to 1st pass: 40.1 - - #quartets = 5.565E+03 #integrals = 3.620E+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./lys.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 35200 - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = ./lys.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 37 Max. recs in file = 187725 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.10 32097731 - Stack Space remaining (MW): 32.76 32763015 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.3806585144 -7.15E+01 1.96E-03 2.23E-03 42.0 - d= 0,ls=0.0,diis 2 -56.3810761584 -4.18E-04 4.35E-04 1.38E-04 42.6 - d= 0,ls=0.0,diis 3 -56.3810901834 -1.40E-05 1.64E-04 3.75E-05 43.2 - d= 0,ls=0.0,diis 4 -56.3810933500 -3.17E-06 6.11E-05 1.15E-05 43.8 - d= 0,ls=0.0,diis 5 -56.3810945621 -1.21E-06 1.66E-06 2.23E-09 44.2 - d= 0,ls=0.0,diis 6 -56.3810945624 -3.10E-10 3.67E-07 9.93E-11 44.8 - - - Total DFT energy = -56.381094562400 - One electron energy = -102.737481718529 - Coulomb energy = 38.725833093581 - Exchange-Corr. energy = -7.487762699635 - Nuclear repulsion energy = 15.118316762182 - - Numeric. integr. density = 9.999999389346 - - Total iterative time = 4.7s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 2 Occ=2.000000E+00 E=-1.115165E+00 - MO Center= -1.4E-01, 3.1E+00, 1.7E+00, r^2= 7.2E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -0.490893 1 N s 2 -0.430702 1 N s - 1 0.208840 1 N s - - Vector 3 Occ=2.000000E+00 E=-7.531714E-01 - MO Center= -1.2E-01, 3.1E+00, 1.6E+00, r^2= 9.2E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 -0.399181 1 N pz 4 -0.273829 1 N py - 22 0.265970 5 H s 9 -0.233057 1 N pz - 3 0.204043 1 N px 8 -0.157783 1 N py - - Vector 4 Occ=2.000000E+00 E=-7.294098E-01 - MO Center= -2.3E-02, 3.4E+00, 1.8E+00, r^2= 9.9E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 -0.407197 1 N py 3 -0.286931 1 N px - 8 -0.258588 1 N py 18 -0.249893 3 H s - 7 -0.183999 1 N px 16 0.156556 2 H s - - Vector 5 Occ=2.000000E+00 E=-7.224009E-01 - MO Center= -3.6E-01, 3.2E+00, 1.8E+00, r^2= 1.0E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.378044 1 N px 5 0.309261 1 N pz - 7 0.240559 1 N px 20 -0.235250 4 H s - 9 0.196948 1 N pz 16 0.184155 2 H s - 4 -0.168919 1 N py - - Vector 6 Occ=0.000000E+00 E=-2.621259E-01 - MO Center= -2.4E-01, 3.3E+00, 1.9E+00, r^2= 2.9E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.372314 1 N s 19 -0.681845 3 H s - 17 -0.660278 2 H s 21 -0.650374 4 H s - 23 -0.361305 5 H s 2 0.308348 1 N s - - Vector 7 Occ=0.000000E+00 E=-2.047884E-01 - MO Center= -7.6E-01, 3.2E+00, 1.9E+00, r^2= 2.3E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 -1.108903 4 H s 17 0.813930 2 H s - 7 -0.571725 1 N px 9 -0.440036 1 N pz - 3 -0.359862 1 N px 5 -0.275859 1 N pz - 19 0.271570 3 H s 20 -0.254968 4 H s - 8 0.221833 1 N py 16 0.191237 2 H s - - Vector 8 Occ=0.000000E+00 E=-2.005880E-01 - MO Center= 1.6E-01, 3.6E+00, 2.1E+00, r^2= 2.3E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.112649 3 H s 17 -0.814795 2 H s - 8 -0.588350 1 N py 7 -0.426782 1 N px - 4 -0.365097 1 N py 21 -0.324058 4 H s - 3 -0.266638 1 N px 9 0.257274 1 N pz - 18 0.250331 3 H s 16 -0.177956 2 H s - - Vector 9 Occ=0.000000E+00 E=-1.412779E-01 - MO Center= 1.9E-01, 2.6E+00, 9.9E-01, r^2= 1.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -1.716902 5 H s 9 -0.643540 1 N pz - 6 0.590175 1 N s 8 -0.493795 1 N py - 5 -0.331548 1 N pz 17 0.307356 2 H s - 7 0.302179 1 N px 21 0.295611 4 H s - 19 0.268773 3 H s 4 -0.253524 1 N py - - Vector 10 Occ=0.000000E+00 E= 3.149920E-01 - MO Center= -2.3E-01, 3.3E+00, 1.9E+00, r^2= 1.6E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -0.959084 1 N pz 8 -0.838104 1 N py - 22 -0.702863 5 H s 7 0.389851 1 N px - 5 0.375081 1 N pz 4 0.344726 1 N py - 18 0.295295 3 H s 6 0.292114 1 N s - 14 -0.219816 1 N dyz 20 0.214129 4 H s - - Vector 11 Occ=0.000000E+00 E= 3.418789E-01 - MO Center= -6.4E-02, 3.2E+00, 1.7E+00, r^2= 1.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.804294 1 N px 9 0.662827 1 N pz - 20 0.627893 4 H s 16 -0.531246 2 H s - 3 -0.419032 1 N px 8 -0.394237 1 N py - 5 -0.348427 1 N pz 4 0.202961 1 N py - 10 0.168608 1 N dxx 21 -0.161372 4 H s - - Vector 12 Occ=0.000000E+00 E= 3.545392E-01 - MO Center= -1.7E-01, 3.1E+00, 1.7E+00, r^2= 1.7E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.775279 1 N py 7 0.754005 1 N px - 18 -0.666126 3 H s 9 -0.458860 1 N pz - 16 0.451425 2 H s 4 -0.397473 1 N py - 3 -0.366393 1 N px 20 0.238700 4 H s - 11 -0.233086 1 N dxy 5 0.209797 1 N pz - - Vector 13 Occ=0.000000E+00 E= 4.641983E-01 - MO Center= -3.6E-01, 3.4E+00, 2.0E+00, r^2= 2.5E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.159563 1 N s 21 -0.871967 4 H s - 19 -0.833717 3 H s 17 -0.761612 2 H s - 20 0.637944 4 H s 2 -0.611719 1 N s - 18 0.580600 3 H s 16 0.569451 2 H s - 9 0.533597 1 N pz 8 0.488013 1 N py - - Vector 14 Occ=0.000000E+00 E= 4.717852E-01 - MO Center= -3.9E-01, 3.7E+00, 1.7E+00, r^2= 2.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 -1.361906 4 H s 19 1.248026 3 H s - 7 -1.230377 1 N px 3 0.751669 1 N px - 20 0.543407 4 H s 18 -0.515994 3 H s - 8 -0.364459 1 N py 9 -0.302877 1 N pz - 4 0.220918 1 N py 5 0.185583 1 N pz - - Vector 15 Occ=0.000000E+00 E= 4.721324E-01 - MO Center= -1.3E-01, 3.0E+00, 2.3E+00, r^2= 2.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -1.537457 2 H s 8 -0.995436 1 N py - 9 0.860844 1 N pz 19 0.847616 3 H s - 16 0.635541 2 H s 4 0.609037 1 N py - 21 0.599603 4 H s 5 -0.524400 1 N pz - 18 -0.335403 3 H s 20 -0.229186 4 H s - - Vector 16 Occ=0.000000E+00 E= 5.635281E-01 - MO Center= 1.3E-01, 2.7E+00, 1.1E+00, r^2= 1.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -1.746907 5 H s 22 0.901258 5 H s - 6 0.818489 1 N s 9 -0.811474 1 N pz - 8 -0.636479 1 N py 5 0.557959 1 N pz - 4 0.438759 1 N py 2 -0.413417 1 N s - 7 0.398911 1 N px 3 -0.264859 1 N px - - - center of mass - -------------- - x = -0.30287046 y = 6.01764389 z = 3.31302616 - - moments of inertia (a.u.) - ------------------ - 11.664635443914 -0.338600000387 -0.101010080573 - -0.338600000387 11.911030624831 0.501842879668 - -0.101010080573 0.501842879668 12.155190050677 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 - - 1 1 0 0 -0.361242 1.522768 1.522768 -3.406777 - 1 0 1 0 6.075384 -30.091270 -30.091270 66.257925 - 1 0 0 1 3.385975 -16.568902 -16.568902 36.523778 - - 2 2 0 0 -2.875059 -5.040738 -5.040738 7.206417 - 2 1 1 0 -2.020747 9.081347 9.081347 -20.183441 - 2 1 0 1 -1.187994 5.011011 5.011011 -11.210016 - 2 0 2 0 33.803383 -185.602486 -185.602486 405.008354 - 2 0 1 1 20.334938 -99.582487 -99.582487 219.499911 - 2 0 0 2 8.239005 -59.348429 -59.348429 126.935863 - - - Parallel integral file used 1 records with 0 large values - ------------------------------------------------------------------------- - QM/MM Energy ------------------------------------------------------------------------- - quantum energy -56.381095 (-.148029E+06 kjoule/mol) - quantum energy adjusted -0.381095 (-.100056E+04 kjoule/mol) - classical energy 0.068357 (0.179471E+03 kjoule/mol) - total qmmm energy -0.312737 (-.821092E+03 kjoule/mol) ------------------------------------------------------------------------- - - checkgrad 4 0.00224810 0.00225221 0.41037982E-05 0.04185666 0.100000 0.000644 - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.15450000 3.17950000 1.74700000 - 2 H 1.0000 -0.09850000 2.61079177 2.74200000 - 3 H 1.0000 0.49350000 4.12750000 1.81400000 - 4 H 1.0000 -1.24550000 3.47550000 1.53600000 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 10.5161365533 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -3.6509506085 61.3599541957 34.6216698236 - - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces - exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.47343333 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.154 3.179 1.747 7.00 -ATOM 2 H -0.098 2.611 2.742 1.00 -ATOM 3 H 0.493 4.127 1.814 1.00 -ATOM 4 H -1.245 3.475 1.536 1.00 -ATOM 5 H_L 0.182 2.597 1.007 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished - NWChem DFT Module - ----------------- - - - QM/MM of Lys monomer - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 5 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 1 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - AO basis - number of functions: 23 - number of shells: 14 - Convergence on energy requested: 1.00E-06 - Convergence on density requested: 1.00E-05 - Convergence on gradient requested: 5.00E-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 6.0 434 - H 0.35 45 7.0 434 - H_L 0.35 45 6.0 434 - Grid pruning is: on - Number of quadrature shells: 229 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00E-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-08 - Spatial weight screening/radius(au): 1.54E+01 - - - Loading old vectors from job with title : - -QM/MM of Lys monomer - - Time prior to 1st pass: 44.9 - - #quartets = 5.565E+03 #integrals = 3.621E+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./lys.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 35200 - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = ./lys.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 37 Max. recs in file = 187725 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.10 32097731 - Stack Space remaining (MW): 32.76 32763015 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.3812839579 -7.15E+01 9.85E-04 5.69E-04 46.9 - d= 0,ls=0.0,diis 2 -56.3813904489 -1.06E-04 2.20E-04 3.40E-05 47.4 - d= 0,ls=0.0,diis 3 -56.3813939307 -3.48E-06 8.43E-05 9.33E-06 48.0 - d= 0,ls=0.0,diis 4 -56.3813947414 -8.11E-07 3.07E-05 2.98E-06 48.6 - d= 0,ls=0.0,diis 5 -56.3813950527 -3.11E-07 7.50E-07 4.85E-10 49.1 - - - Total DFT energy = -56.381395052732 - One electron energy = -102.744749251925 - Coulomb energy = 38.729356381845 - Exchange-Corr. energy = -7.488187106448 - Nuclear repulsion energy = 15.122184923796 - - Numeric. integr. density = 10.000000690902 - - Total iterative time = 4.2s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 2 Occ=2.000000E+00 E=-1.115323E+00 - MO Center= -1.4E-01, 3.1E+00, 1.7E+00, r^2= 7.2E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -0.490735 1 N s 2 -0.430670 1 N s - 1 0.208816 1 N s - - Vector 3 Occ=2.000000E+00 E=-7.522374E-01 - MO Center= -1.0E-01, 3.1E+00, 1.6E+00, r^2= 9.2E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.394569 1 N pz 4 0.300330 1 N py - 22 -0.266933 5 H s 9 0.229816 1 N pz - 3 -0.174697 1 N px 8 0.174584 1 N py - - Vector 4 Occ=2.000000E+00 E=-7.266927E-01 - MO Center= -3.2E-01, 3.1E+00, 1.9E+00, r^2= 1.0E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 -0.330285 1 N pz 3 -0.296651 1 N px - 4 0.262008 1 N py 16 -0.219638 2 H s - 9 -0.210681 1 N pz 20 0.208968 4 H s - 7 -0.189029 1 N px 8 0.166648 1 N py - - Vector 5 Occ=2.000000E+00 E=-7.263278E-01 - MO Center= -7.9E-02, 3.4E+00, 1.8E+00, r^2= 1.0E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 -0.385097 1 N px 4 -0.332505 1 N py - 18 -0.248012 3 H s 7 -0.245693 1 N px - 8 -0.211880 1 N py - - Vector 6 Occ=0.000000E+00 E=-2.620469E-01 - MO Center= -2.5E-01, 3.3E+00, 1.9E+00, r^2= 2.9E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -1.372403 1 N s 19 0.669026 3 H s - 21 0.668778 4 H s 17 0.656469 2 H s - 23 0.359516 5 H s 2 -0.308431 1 N s - - Vector 7 Occ=0.000000E+00 E=-2.026285E-01 - MO Center= -2.2E-01, 3.8E+00, 1.7E+00, r^2= 2.3E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.071386 3 H s 21 -0.898271 4 H s - 7 -0.679050 1 N px 3 -0.424697 1 N px - 8 -0.347610 1 N py 18 0.243112 3 H s - 4 -0.217390 1 N py 20 -0.203585 4 H s - 17 -0.176441 2 H s - - Vector 8 Occ=0.000000E+00 E=-2.018415E-01 - MO Center= -3.3E-01, 3.0E+00, 2.3E+00, r^2= 2.3E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.146423 2 H s 21 -0.716571 4 H s - 8 0.516100 1 N py 9 -0.512558 1 N pz - 19 -0.412376 3 H s 4 0.321766 1 N py - 5 -0.319819 1 N pz 16 0.258052 2 H s - 7 -0.237952 1 N px 20 -0.162648 4 H s - - Vector 9 Occ=0.000000E+00 E=-1.416194E-01 - MO Center= 1.9E-01, 2.6E+00, 9.9E-01, r^2= 1.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -1.716997 5 H s 9 -0.642554 1 N pz - 6 0.592381 1 N s 8 -0.499909 1 N py - 5 -0.331495 1 N pz 17 0.296718 2 H s - 7 0.289890 1 N px 19 0.284932 3 H s - 21 0.284715 4 H s 4 -0.257827 1 N py - - Vector 10 Occ=0.000000E+00 E= 3.139998E-01 - MO Center= -2.3E-01, 3.3E+00, 1.9E+00, r^2= 1.6E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -0.976710 1 N pz 8 -0.775762 1 N py - 22 -0.701983 5 H s 7 0.450751 1 N px - 5 0.386640 1 N pz 4 0.310205 1 N py - 6 0.294374 1 N s 20 0.247168 4 H s - 18 0.243252 3 H s 16 0.238074 2 H s - - Vector 11 Occ=0.000000E+00 E= 3.478014E-01 - MO Center= -1.7E-01, 3.2E+00, 1.7E+00, r^2= 1.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.895464 1 N py 9 -0.713793 1 N pz - 16 0.673926 2 H s 4 -0.455608 1 N py - 18 -0.447182 3 H s 5 0.359594 1 N pz - 20 -0.218533 4 H s 14 -0.195603 1 N dyz - 15 0.161820 1 N dzz 17 -0.151112 2 H s - - Vector 12 Occ=0.000000E+00 E= 3.488113E-01 - MO Center= -1.0E-01, 3.1E+00, 1.8E+00, r^2= 1.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.076015 1 N px 20 0.647031 4 H s - 3 -0.546486 1 N px 18 -0.516251 3 H s - 9 0.317410 1 N pz 11 -0.257542 1 N dxy - 8 0.231660 1 N py 5 -0.159557 1 N pz - - Vector 13 Occ=0.000000E+00 E= 4.645306E-01 - MO Center= -2.8E-01, 3.5E+00, 2.0E+00, r^2= 2.5E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.151459 1 N s 19 -0.891375 3 H s - 21 -0.867693 4 H s 17 -0.707265 2 H s - 18 0.622356 3 H s 20 0.611285 4 H s - 2 -0.609511 1 N s 16 0.545663 2 H s - 8 0.530406 1 N py 9 0.512987 1 N pz - - Vector 14 Occ=0.000000E+00 E= 4.717905E-01 - MO Center= -3.2E-01, 3.7E+00, 1.7E+00, r^2= 2.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.331494 3 H s 21 -1.288252 4 H s - 7 -1.213810 1 N px 3 0.740881 1 N px - 18 -0.537885 3 H s 20 0.526982 4 H s - 8 -0.492492 1 N py 4 0.301169 1 N py - 11 -0.170594 1 N dxy 9 -0.150932 1 N pz - - Vector 15 Occ=0.000000E+00 E= 4.725888E-01 - MO Center= -2.0E-01, 3.0E+00, 2.3E+00, r^2= 2.3E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -1.572217 2 H s 9 0.915853 1 N pz - 8 -0.911071 1 N py 21 0.748876 4 H s - 16 0.658045 2 H s 19 0.636687 3 H s - 4 0.559254 1 N py 5 -0.556180 1 N pz - 20 -0.284142 4 H s 7 0.256990 1 N px - - Vector 16 Occ=0.000000E+00 E= 5.635620E-01 - MO Center= 1.3E-01, 2.7E+00, 1.1E+00, r^2= 1.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 1.745775 5 H s 22 -0.903371 5 H s - 6 -0.825555 1 N s 9 0.812245 1 N pz - 8 0.640505 1 N py 5 -0.558706 1 N pz - 4 -0.440801 1 N py 2 0.416536 1 N s - 7 -0.368799 1 N px 3 0.254059 1 N px - - - center of mass - -------------- - x = -0.29728210 y = 6.01820272 z = 3.31302616 - - moments of inertia (a.u.) - ------------------ - 11.642680133105 -0.229467832233 -0.289332507777 - -0.229467832233 11.923918342720 0.483010636947 - -0.289332507777 0.483010636947 12.146122457756 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 - - 1 1 0 0 -0.330281 1.488248 1.488248 -3.306777 - 1 0 1 0 6.078373 -30.094776 -30.094776 66.267925 - 1 0 0 1 3.385143 -16.569318 -16.569318 36.523778 - - 2 2 0 0 -2.879358 -5.019274 -5.019274 7.159189 - 2 1 1 0 -1.899357 8.896789 8.896789 -19.692934 - 2 1 0 1 -0.981354 4.855250 4.855250 -10.691854 - 2 0 2 0 33.823877 -185.641525 -185.641525 405.106928 - 2 0 1 1 20.348274 -99.601727 -99.601727 219.551727 - 2 0 0 2 8.234454 -59.350704 -59.350704 126.935863 - - - Parallel integral file used 1 records with 0 large values - ------------------------------------------------------------------------- - QM/MM Energy ------------------------------------------------------------------------- - quantum energy -56.381395 (-.148029E+06 kjoule/mol) - quantum energy adjusted -0.381395 (-.100135E+04 kjoule/mol) - classical energy 0.068107 (0.178815E+03 kjoule/mol) - total qmmm energy -0.313288 (-.822538E+03 kjoule/mol) ------------------------------------------------------------------------- - - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.15450000 3.17950000 1.74700000 - 2 H 1.0000 -0.09850000 2.60020823 2.74200000 - 3 H 1.0000 0.49350000 4.12750000 1.81400000 - 4 H 1.0000 -1.24550000 3.47550000 1.53600000 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 10.4993210982 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -3.6509506085 61.3399541961 34.6216698236 - - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces - exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.47343333 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.154 3.179 1.747 7.00 -ATOM 2 H -0.098 2.600 2.742 1.00 -ATOM 3 H 0.493 4.127 1.814 1.00 -ATOM 4 H -1.245 3.475 1.536 1.00 -ATOM 5 H_L 0.182 2.597 1.007 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished - NWChem DFT Module - ----------------- - - - QM/MM of Lys monomer - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 5 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 1 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - AO basis - number of functions: 23 - number of shells: 14 - Convergence on energy requested: 1.00E-06 - Convergence on density requested: 1.00E-05 - Convergence on gradient requested: 5.00E-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 6.0 434 - H 0.35 45 7.0 434 - H_L 0.35 45 6.0 434 - Grid pruning is: on - Number of quadrature shells: 229 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00E-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-08 - Spatial weight screening/radius(au): 1.54E+01 - - - Loading old vectors from job with title : - -QM/MM of Lys monomer - - Time prior to 1st pass: 49.3 - - #quartets = 5.565E+03 #integrals = 3.621E+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./lys.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 35200 - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = ./lys.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 37 Max. recs in file = 187725 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.10 32097731 - Stack Space remaining (MW): 32.76 32763015 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.3807548641 -7.15E+01 2.78E-04 4.14E-05 51.2 - d= 0,ls=0.0,diis 2 -56.3807596694 -4.81E-06 1.39E-04 2.40E-05 51.8 - d= 0,ls=0.0,diis 3 -56.3807610823 -1.41E-06 5.99E-05 1.03E-05 52.3 - d= 0,ls=0.0,diis 4 -56.3807621436 -1.06E-06 7.37E-06 9.32E-08 52.9 - d= 0,ls=0.0,diis 5 -56.3807621547 -1.11E-08 5.73E-07 2.12E-10 53.5 - - - Total DFT energy = -56.380762154728 - One electron energy = -102.715497623787 - Coulomb energy = 38.715940842797 - Exchange-Corr. energy = -7.486583411658 - Nuclear repulsion energy = 15.105378037921 - - Numeric. integr. density = 10.000001039725 - - Total iterative time = 4.2s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 2 Occ=2.000000E+00 E=-1.114723E+00 - MO Center= -1.4E-01, 3.1E+00, 1.7E+00, r^2= 7.2E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.491073 1 N s 2 0.430620 1 N s - 1 -0.208814 1 N s - - Vector 3 Occ=2.000000E+00 E=-7.514040E-01 - MO Center= -1.1E-01, 3.1E+00, 1.6E+00, r^2= 9.2E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.383588 1 N pz 4 0.311446 1 N py - 22 -0.266842 5 H s 9 0.222943 1 N pz - 8 0.181386 1 N py 3 -0.179669 1 N px - - Vector 4 Occ=2.000000E+00 E=-7.262046E-01 - MO Center= -6.1E-02, 3.4E+00, 1.8E+00, r^2= 1.0E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.357608 1 N px 4 0.351546 1 N py - 18 0.246855 3 H s 7 0.227989 1 N px - 8 0.224472 1 N py - - Vector 5 Occ=2.000000E+00 E=-7.259364E-01 - MO Center= -3.3E-01, 3.1E+00, 1.9E+00, r^2= 1.0E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.332175 1 N pz 3 0.326520 1 N px - 4 -0.220136 1 N py 20 -0.217762 4 H s - 9 0.211807 1 N pz 16 0.210798 2 H s - 7 0.208370 1 N px - - Vector 6 Occ=0.000000E+00 E=-2.627078E-01 - MO Center= -2.4E-01, 3.3E+00, 2.0E+00, r^2= 2.9E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -1.367026 1 N s 17 0.672194 2 H s - 19 0.660891 3 H s 21 0.658308 4 H s - 23 0.355449 5 H s 2 -0.308356 1 N s - - Vector 7 Occ=0.000000E+00 E=-2.030829E-01 - MO Center= -2.5E-01, 3.0E+00, 2.3E+00, r^2= 2.3E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.139034 2 H s 21 -0.644206 4 H s - 8 0.541762 1 N py 19 -0.513243 3 H s - 9 -0.507261 1 N pz 4 0.339653 1 N py - 5 -0.317760 1 N pz 16 0.259912 2 H s - 7 -0.175493 1 N px - - Vector 8 Occ=0.000000E+00 E=-2.024227E-01 - MO Center= -3.0E-01, 3.8E+00, 1.7E+00, r^2= 2.3E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -1.031558 3 H s 21 0.957329 4 H s - 7 0.697307 1 N px 3 0.435967 1 N px - 8 0.301530 1 N py 18 -0.233950 3 H s - 20 0.216902 4 H s 4 0.188511 1 N py - - Vector 9 Occ=0.000000E+00 E=-1.417249E-01 - MO Center= 1.9E-01, 2.6E+00, 9.8E-01, r^2= 1.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -1.717511 5 H s 9 -0.635554 1 N pz - 6 0.598554 1 N s 8 -0.504936 1 N py - 5 -0.328066 1 N pz 7 0.291700 1 N px - 21 0.290178 4 H s 19 0.288381 3 H s - 17 0.278042 2 H s 4 -0.260754 1 N py - - Vector 10 Occ=0.000000E+00 E= 3.136985E-01 - MO Center= -2.3E-01, 3.3E+00, 1.9E+00, r^2= 1.6E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.982179 1 N pz 8 0.765135 1 N py - 22 0.699371 5 H s 7 -0.441313 1 N px - 5 -0.393815 1 N pz 4 -0.303800 1 N py - 6 -0.298197 1 N s 16 -0.250018 2 H s - 18 -0.244657 3 H s 20 -0.241894 4 H s - - Vector 11 Occ=0.000000E+00 E= 3.488337E-01 - MO Center= -9.7E-02, 3.1E+00, 1.8E+00, r^2= 1.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -1.079765 1 N px 20 -0.654528 4 H s - 3 0.547992 1 N px 18 0.500097 3 H s - 9 -0.328801 1 N pz 11 0.252661 1 N dxy - 8 -0.194362 1 N py 5 0.168457 1 N pz - 16 0.153221 2 H s - - Vector 12 Occ=0.000000E+00 E= 3.500527E-01 - MO Center= -1.8E-01, 3.2E+00, 1.7E+00, r^2= 1.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -0.917888 1 N py 9 0.685626 1 N pz - 16 -0.664788 2 H s 18 0.469099 3 H s - 4 0.464851 1 N py 5 -0.350519 1 N pz - 20 0.202669 4 H s 14 0.194980 1 N dyz - 15 -0.161177 1 N dzz 17 0.150731 2 H s - - Vector 13 Occ=0.000000E+00 E= 4.636768E-01 - MO Center= -2.6E-01, 3.3E+00, 2.1E+00, r^2= 2.5E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -1.148330 1 N s 17 0.938387 2 H s - 19 0.772108 3 H s 21 0.756398 4 H s - 9 -0.648056 1 N pz 16 -0.639676 2 H s - 2 0.608173 1 N s 18 -0.570546 3 H s - 20 -0.565848 4 H s 23 -0.448597 5 H s - - Vector 14 Occ=0.000000E+00 E= 4.712409E-01 - MO Center= -1.5E-01, 3.1E+00, 2.2E+00, r^2= 2.5E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -1.442336 2 H s 8 -1.026399 1 N py - 19 0.889258 3 H s 9 0.803128 1 N pz - 21 0.742215 4 H s 4 0.623667 1 N py - 16 0.567603 2 H s 5 -0.493797 1 N pz - 18 -0.382136 3 H s 20 -0.322248 4 H s - - Vector 15 Occ=0.000000E+00 E= 4.719204E-01 - MO Center= -4.0E-01, 3.7E+00, 1.7E+00, r^2= 2.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 -1.359559 4 H s 19 1.258501 3 H s - 7 -1.233837 1 N px 3 0.753296 1 N px - 20 0.555472 4 H s 18 -0.509390 3 H s - 8 -0.397810 1 N py 4 0.243281 1 N py - 9 -0.237291 1 N pz 11 -0.167406 1 N dxy - - Vector 16 Occ=0.000000E+00 E= 5.636287E-01 - MO Center= 1.3E-01, 2.7E+00, 1.1E+00, r^2= 1.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 1.744893 5 H s 22 -0.904513 5 H s - 6 -0.824912 1 N s 9 0.810694 1 N pz - 8 0.636570 1 N py 5 -0.559798 1 N pz - 4 -0.439156 1 N py 2 0.415294 1 N s - 7 -0.369402 1 N px 3 0.254478 1 N px - - - center of mass - -------------- - x = -0.29728210 y = 6.01708505 z = 3.31302616 - - moments of inertia (a.u.) - ------------------ - 11.686781055544 -0.227227556346 -0.289332507777 - -0.227227556346 11.923918342720 0.520675122388 - -0.289332507777 0.520675122388 12.190223380195 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 - - 1 1 0 0 -0.330112 1.488333 1.488333 -3.306777 - 1 0 1 0 6.071524 -30.088201 -30.088201 66.247925 - 1 0 0 1 3.385700 -16.569039 -16.569039 36.523778 - - 2 2 0 0 -2.883105 -5.021147 -5.021147 7.159189 - 2 1 1 0 -1.896635 8.896288 8.896288 -19.689211 - 2 1 0 1 -0.980865 4.855494 4.855494 -10.691854 - 2 0 2 0 33.760894 -185.574543 -185.574543 404.909981 - 2 0 1 1 20.309553 -99.569271 -99.569271 219.448095 - 2 0 0 2 8.231758 -59.352052 -59.352052 126.935863 - - - Parallel integral file used 1 records with 0 large values - ------------------------------------------------------------------------- - QM/MM Energy ------------------------------------------------------------------------- - quantum energy -56.380762 (-.148028E+06 kjoule/mol) - quantum energy adjusted -0.380762 (-.999691E+03 kjoule/mol) - classical energy 0.068201 (0.179061E+03 kjoule/mol) - total qmmm energy -0.312561 (-.820630E+03 kjoule/mol) ------------------------------------------------------------------------- - - checkgrad 5 -0.03634049 -0.03633498 0.55114221E-05 0.06097503 0.010000 -0.000357 - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.15450000 3.17950000 1.74700000 - 2 H 1.0000 -0.09850000 2.60550000 2.74729177 - 3 H 1.0000 0.49350000 4.12750000 1.81400000 - 4 H 1.0000 -1.24550000 3.47550000 1.53600000 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 10.4940549053 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -3.6509506085 61.3499541959 34.6316698234 - - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces - exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.47343333 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.154 3.179 1.747 7.00 -ATOM 2 H -0.098 2.605 2.747 1.00 -ATOM 3 H 0.493 4.127 1.814 1.00 -ATOM 4 H -1.245 3.475 1.536 1.00 -ATOM 5 H_L 0.182 2.597 1.007 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished - NWChem DFT Module - ----------------- - - - QM/MM of Lys monomer - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 5 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 1 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - AO basis - number of functions: 23 - number of shells: 14 - Convergence on energy requested: 1.00E-06 - Convergence on density requested: 1.00E-05 - Convergence on gradient requested: 5.00E-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 6.0 434 - H 0.35 45 7.0 434 - H_L 0.35 45 6.0 434 - Grid pruning is: on - Number of quadrature shells: 229 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00E-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-08 - Spatial weight screening/radius(au): 1.55E+01 - - - Loading old vectors from job with title : - -QM/MM of Lys monomer - - Time prior to 1st pass: 53.6 - - #quartets = 5.565E+03 #integrals = 3.621E+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./lys.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 35200 - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = ./lys.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 37 Max. recs in file = 187725 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.10 32097731 - Stack Space remaining (MW): 32.76 32763015 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.3805491267 -7.15E+01 1.52E-04 1.34E-05 55.5 - d= 0,ls=0.0,diis 2 -56.3805511523 -2.03E-06 6.82E-05 3.87E-06 56.1 - d= 0,ls=0.0,diis 3 -56.3805512210 -6.87E-08 3.40E-05 3.43E-06 56.7 - d= 0,ls=0.0,diis 4 -56.3805515741 -3.53E-07 4.26E-06 3.35E-08 57.2 - - - Total DFT energy = -56.380551574125 - One electron energy = -102.704396106248 - Coulomb energy = 38.710583887786 - Exchange-Corr. energy = -7.485956458210 - Nuclear repulsion energy = 15.099217102547 - - Numeric. integr. density = 10.000000878357 - - Total iterative time = 3.6s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 2 Occ=2.000000E+00 E=-1.114478E+00 - MO Center= -1.4E-01, 3.1E+00, 1.7E+00, r^2= 7.2E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -0.491270 1 N s 2 -0.430641 1 N s - 1 0.208834 1 N s - - Vector 3 Occ=2.000000E+00 E=-7.516253E-01 - MO Center= -1.1E-01, 3.1E+00, 1.6E+00, r^2= 9.2E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.387326 1 N pz 4 0.308006 1 N py - 22 -0.266836 5 H s 9 0.225477 1 N pz - 8 0.179152 1 N py 3 -0.177208 1 N px - - Vector 4 Occ=2.000000E+00 E=-7.260709E-01 - MO Center= -2.6E-01, 3.4E+00, 1.7E+00, r^2= 1.0E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 -0.483287 1 N px 7 -0.308122 1 N px - 20 0.225155 4 H s 18 -0.202143 3 H s - - Vector 5 Occ=2.000000E+00 E=-7.253202E-01 - MO Center= -1.4E-01, 3.1E+00, 2.0E+00, r^2= 1.0E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 -0.392314 1 N py 5 0.331017 1 N pz - 8 -0.250561 1 N py 16 0.246834 2 H s - 9 0.211650 1 N pz - - Vector 6 Occ=0.000000E+00 E=-2.628395E-01 - MO Center= -2.4E-01, 3.3E+00, 2.0E+00, r^2= 2.9E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -1.365981 1 N s 17 0.677197 2 H s - 19 0.656791 3 H s 21 0.655933 4 H s - 23 0.355936 5 H s 2 -0.308308 1 N s - - Vector 7 Occ=0.000000E+00 E=-2.038413E-01 - MO Center= -1.5E-01, 3.1E+00, 2.3E+00, r^2= 2.3E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.131816 2 H s 19 -0.631078 3 H s - 8 0.571068 1 N py 21 -0.534480 4 H s - 9 -0.493257 1 N pz 4 0.358648 1 N py - 5 -0.309886 1 N pz 16 0.260072 2 H s - - Vector 8 Occ=0.000000E+00 E=-2.023449E-01 - MO Center= -4.1E-01, 3.7E+00, 1.7E+00, r^2= 2.3E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.024459 4 H s 19 -0.966518 3 H s - 7 0.712864 1 N px 3 0.445847 1 N px - 8 0.237536 1 N py 20 0.231998 4 H s - 18 -0.219078 3 H s - - Vector 9 Occ=0.000000E+00 E=-1.415496E-01 - MO Center= 1.9E-01, 2.6E+00, 9.8E-01, r^2= 1.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -1.717663 5 H s 9 -0.635961 1 N pz - 6 0.598518 1 N s 8 -0.505449 1 N py - 5 -0.328283 1 N pz 7 0.291232 1 N px - 21 0.289112 4 H s 19 0.288718 3 H s - 17 0.280067 2 H s 4 -0.260910 1 N py - - Vector 10 Occ=0.000000E+00 E= 3.143339E-01 - MO Center= -2.3E-01, 3.3E+00, 1.9E+00, r^2= 1.6E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -0.966839 1 N pz 8 -0.785899 1 N py - 22 -0.701371 5 H s 7 0.451169 1 N px - 5 0.383839 1 N pz 4 0.314210 1 N py - 6 0.298377 1 N s 20 0.250331 4 H s - 18 0.248340 3 H s 16 0.231393 2 H s - - Vector 11 Occ=0.000000E+00 E= 3.490191E-01 - MO Center= -1.3E-01, 3.1E+00, 1.8E+00, r^2= 1.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.045474 1 N px 18 -0.613779 3 H s - 20 0.569008 4 H s 3 -0.530637 1 N px - 8 0.452615 1 N py 11 -0.276018 1 N dxy - 4 -0.230025 1 N py - - Vector 12 Occ=0.000000E+00 E= 3.499222E-01 - MO Center= -1.4E-01, 3.2E+00, 1.7E+00, r^2= 1.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.797373 1 N py 9 -0.777149 1 N pz - 16 0.687622 2 H s 4 -0.408771 1 N py - 5 0.395349 1 N pz 20 -0.375425 4 H s - 18 -0.297093 3 H s 7 -0.257060 1 N px - 14 -0.192838 1 N dyz 15 0.162932 1 N dzz - - Vector 13 Occ=0.000000E+00 E= 4.631124E-01 - MO Center= -2.4E-01, 3.3E+00, 2.2E+00, r^2= 2.5E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.143265 1 N s 17 -1.018394 2 H s - 19 -0.724097 3 H s 21 -0.707782 4 H s - 9 0.689187 1 N pz 16 0.670540 2 H s - 2 -0.604533 1 N s 18 0.552565 3 H s - 20 0.545389 4 H s 23 0.440024 5 H s - - Vector 14 Occ=0.000000E+00 E= 4.708218E-01 - MO Center= -1.8E-01, 3.2E+00, 2.2E+00, r^2= 2.6E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.386221 2 H s 8 1.036905 1 N py - 19 -0.909866 3 H s 21 -0.807774 4 H s - 9 -0.769284 1 N pz 4 -0.628389 1 N py - 16 -0.531368 2 H s 5 0.475600 1 N pz - 18 0.404947 3 H s 20 0.363339 4 H s - - Vector 15 Occ=0.000000E+00 E= 4.719772E-01 - MO Center= -3.9E-01, 3.7E+00, 1.7E+00, r^2= 2.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.348062 4 H s 19 -1.272006 3 H s - 7 1.231329 1 N px 3 -0.751748 1 N px - 20 -0.551227 4 H s 18 0.514313 3 H s - 8 0.415449 1 N py 4 -0.254112 1 N py - 9 0.220743 1 N pz 11 0.167978 1 N dxy - - Vector 16 Occ=0.000000E+00 E= 5.636165E-01 - MO Center= 1.3E-01, 2.7E+00, 1.1E+00, r^2= 1.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -1.745491 5 H s 22 0.903649 5 H s - 6 0.820230 1 N s 9 -0.812695 1 N pz - 8 -0.640092 1 N py 5 0.560751 1 N pz - 4 0.440112 1 N py 2 -0.412959 1 N s - 7 0.369386 1 N px 3 -0.254373 1 N px - - - center of mass - -------------- - x = -0.29728210 y = 6.01764389 z = 3.31358499 - - moments of inertia (a.u.) - ------------------ - 11.702395079765 -0.228347694290 -0.290452645721 - -0.228347694290 11.961677978570 0.512868110277 - -0.290452645721 0.512868110277 12.168077768566 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 - - 1 1 0 0 -0.330150 1.488314 1.488314 -3.306777 - 1 0 1 0 6.074424 -30.091750 -30.091750 66.257925 - 1 0 0 1 3.389404 -16.572187 -16.572187 36.533778 - - 2 2 0 0 -2.885050 -5.022120 -5.022120 7.159189 - 2 1 1 0 -1.897758 8.896657 8.896657 -19.691072 - 2 1 0 1 -0.981789 4.855963 4.855963 -10.693715 - 2 0 2 0 33.781783 -185.613285 -185.613285 405.008354 - 2 0 1 1 20.346344 -99.601402 -99.601402 219.549148 - 2 0 0 2 8.274912 -59.382341 -59.382341 127.039595 - - - Parallel integral file used 1 records with 0 large values - ------------------------------------------------------------------------- - QM/MM Energy ------------------------------------------------------------------------- - quantum energy -56.380552 (-.148027E+06 kjoule/mol) - quantum energy adjusted -0.380552 (-.999138E+03 kjoule/mol) - classical energy 0.068242 (0.179169E+03 kjoule/mol) - total qmmm energy -0.312310 (-.819970E+03 kjoule/mol) ------------------------------------------------------------------------- - - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.15450000 3.17950000 1.74700000 - 2 H 1.0000 -0.09850000 2.60550000 2.73670823 - 3 H 1.0000 0.49350000 4.12750000 1.81400000 - 4 H 1.0000 -1.24550000 3.47550000 1.53600000 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 10.5215034781 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -3.6509506085 61.3499541959 34.6116698238 - - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces - exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.47343333 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.154 3.179 1.747 7.00 -ATOM 2 H -0.098 2.605 2.737 1.00 -ATOM 3 H 0.493 4.127 1.814 1.00 -ATOM 4 H -1.245 3.475 1.536 1.00 -ATOM 5 H_L 0.182 2.597 1.007 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished - NWChem DFT Module - ----------------- - - - QM/MM of Lys monomer - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 5 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 1 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - AO basis - number of functions: 23 - number of shells: 14 - Convergence on energy requested: 1.00E-06 - Convergence on density requested: 1.00E-05 - Convergence on gradient requested: 5.00E-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 6.0 434 - H 0.35 45 7.0 434 - H_L 0.35 45 6.0 434 - Grid pruning is: on - Number of quadrature shells: 229 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00E-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-08 - Spatial weight screening/radius(au): 1.54E+01 - - - Loading old vectors from job with title : - -QM/MM of Lys monomer - - Time prior to 1st pass: 57.4 - - #quartets = 5.565E+03 #integrals = 3.621E+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./lys.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 35200 - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = ./lys.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 37 Max. recs in file = 187725 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.10 32097731 - Stack Space remaining (MW): 32.76 32763015 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.3815854344 -7.15E+01 4.02E-04 8.05E-05 59.3 - d= 0,ls=0.0,diis 2 -56.3815912924 -5.86E-06 2.16E-04 7.20E-05 59.9 - d= 0,ls=0.0,diis 3 -56.3815971403 -5.85E-06 7.40E-05 1.61E-05 60.5 - d= 0,ls=0.0,diis 4 -56.3815987962 -1.66E-06 9.06E-06 1.37E-07 61.0 - d= 0,ls=0.0,diis 5 -56.3815988122 -1.60E-08 1.13E-06 7.76E-10 61.6 - - - Total DFT energy = -56.381598812191 - One electron energy = -102.755836925256 - Coulomb energy = 38.734584530886 - Exchange-Corr. energy = -7.488800982045 - Nuclear repulsion energy = 15.128454564224 - - Numeric. integr. density = 9.999999722256 - - Total iterative time = 4.2s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 2 Occ=2.000000E+00 E=-1.115574E+00 - MO Center= -1.4E-01, 3.1E+00, 1.7E+00, r^2= 7.2E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -0.490531 1 N s 2 -0.430649 1 N s - 1 0.208796 1 N s - - Vector 3 Occ=2.000000E+00 E=-7.519994E-01 - MO Center= -1.0E-01, 3.1E+00, 1.6E+00, r^2= 9.2E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.391003 1 N pz 4 0.303700 1 N py - 22 -0.267008 5 H s 9 0.227391 1 N pz - 3 -0.177269 1 N px 8 0.176766 1 N py - - Vector 4 Occ=2.000000E+00 E=-7.273281E-01 - MO Center= -1.5E-01, 3.1E+00, 2.0E+00, r^2= 1.0E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 -0.389275 1 N py 5 0.331877 1 N pz - 8 -0.247923 1 N py 16 0.247198 2 H s - 9 0.211138 1 N pz - - Vector 5 Occ=2.000000E+00 E=-7.264648E-01 - MO Center= -2.4E-01, 3.4E+00, 1.7E+00, r^2= 1.0E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.480904 1 N px 7 0.306813 1 N px - 20 -0.220468 4 H s 18 0.208043 3 H s - 4 0.159621 1 N py - - Vector 6 Occ=0.000000E+00 E=-2.619290E-01 - MO Center= -2.5E-01, 3.4E+00, 1.9E+00, r^2= 2.9E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.373178 1 N s 19 -0.672863 3 H s - 21 -0.670938 4 H s 17 -0.651581 2 H s - 23 -0.358969 5 H s 2 0.308438 1 N s - - Vector 7 Occ=0.000000E+00 E=-2.026891E-01 - MO Center= -3.6E-01, 3.8E+00, 1.7E+00, r^2= 2.3E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.996634 4 H s 19 -0.996247 3 H s - 7 0.707174 1 N px 3 0.442101 1 N px - 8 0.265814 1 N py 18 -0.226157 3 H s - 20 0.225993 4 H s 4 0.166165 1 N py - - Vector 8 Occ=0.000000E+00 E=-2.010766E-01 - MO Center= -1.9E-01, 3.0E+00, 2.4E+00, r^2= 2.3E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.168165 2 H s 21 -0.568896 4 H s - 19 -0.566425 3 H s 8 0.564395 1 N py - 9 -0.502705 1 N pz 4 0.351274 1 N py - 5 -0.312745 1 N pz 16 0.261106 2 H s - - Vector 9 Occ=0.000000E+00 E=-1.417963E-01 - MO Center= 1.9E-01, 2.6E+00, 9.9E-01, r^2= 1.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 1.716852 5 H s 9 0.642223 1 N pz - 6 -0.592361 1 N s 8 0.499279 1 N py - 5 0.331315 1 N pz 17 -0.294889 2 H s - 7 -0.290360 1 N px 21 -0.285744 4 H s - 19 -0.284510 3 H s 4 0.257612 1 N py - - Vector 10 Occ=0.000000E+00 E= 3.133427E-01 - MO Center= -2.3E-01, 3.3E+00, 1.9E+00, r^2= 1.6E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -0.992744 1 N pz 8 -0.753713 1 N py - 22 -0.699796 5 H s 7 0.440492 1 N px - 5 0.396876 1 N pz 4 0.299266 1 N py - 6 0.293780 1 N s 16 0.257352 2 H s - 18 0.239172 3 H s 20 0.238264 4 H s - - Vector 11 Occ=0.000000E+00 E= 3.479081E-01 - MO Center= -1.3E-01, 3.2E+00, 1.7E+00, r^2= 1.7E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -0.773501 1 N py 9 0.753180 1 N pz - 16 -0.668209 2 H s 20 0.448861 4 H s - 7 0.393486 1 N px 4 0.388448 1 N py - 5 -0.381462 1 N pz 18 0.233581 3 H s - 3 -0.198543 1 N px 14 0.176631 1 N dyz - - Vector 12 Occ=0.000000E+00 E= 3.486697E-01 - MO Center= -1.5E-01, 3.1E+00, 1.7E+00, r^2= 1.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.006170 1 N px 18 -0.645954 3 H s - 8 0.546379 1 N py 20 0.519478 4 H s - 3 -0.511183 1 N px 11 -0.279237 1 N dxy - 4 -0.276790 1 N py - - Vector 13 Occ=0.000000E+00 E= 4.649178E-01 - MO Center= -3.0E-01, 3.5E+00, 1.9E+00, r^2= 2.5E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.142940 1 N s 19 -0.927668 3 H s - 21 -0.904656 4 H s 18 0.632621 3 H s - 20 0.624026 4 H s 17 -0.621559 2 H s - 2 -0.606072 1 N s 8 0.585590 1 N py - 16 0.509889 2 H s 9 0.467477 1 N pz - - Vector 14 Occ=0.000000E+00 E= 4.717331E-01 - MO Center= -3.4E-01, 3.7E+00, 1.7E+00, r^2= 2.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -1.314729 3 H s 21 1.307096 4 H s - 7 1.219866 1 N px 3 -0.744592 1 N px - 20 -0.534134 4 H s 18 0.531721 3 H s - 8 0.468942 1 N py 4 -0.286709 1 N py - 9 0.173964 1 N pz 11 0.170068 1 N dxy - - Vector 15 Occ=0.000000E+00 E= 4.732146E-01 - MO Center= -1.7E-01, 2.9E+00, 2.4E+00, r^2= 2.2E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.611162 2 H s 9 -0.939112 1 N pz - 8 0.894128 1 N py 16 -0.686680 2 H s - 21 -0.668650 4 H s 19 -0.619903 3 H s - 5 0.568212 1 N pz 4 -0.551011 1 N py - 20 0.238066 4 H s 18 0.218477 3 H s - - Vector 16 Occ=0.000000E+00 E= 5.635787E-01 - MO Center= 1.4E-01, 2.7E+00, 1.1E+00, r^2= 1.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -1.745098 5 H s 22 0.904254 5 H s - 6 0.830443 1 N s 9 -0.810018 1 N pz - 8 -0.637043 1 N py 5 0.557614 1 N pz - 4 0.439913 1 N py 2 -0.418985 1 N s - 7 0.368804 1 N px 3 -0.254162 1 N px - - - center of mass - -------------- - x = -0.29728210 y = 6.01764389 z = 3.31246732 - - moments of inertia (a.u.) - ------------------ - 11.627066108883 -0.228347694290 -0.288212369834 - -0.228347694290 11.886349007689 0.490817649058 - -0.288212369834 0.490817649058 12.168077768566 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 - - 1 1 0 0 -0.330248 1.488265 1.488265 -3.306777 - 1 0 1 0 6.075469 -30.091228 -30.091228 66.257925 - 1 0 0 1 3.381455 -16.566162 -16.566162 36.513778 - - 2 2 0 0 -2.877397 -5.018293 -5.018293 7.159189 - 2 1 1 0 -1.898267 8.896403 8.896403 -19.691072 - 2 1 0 1 -0.980448 4.854772 4.854772 -10.689992 - 2 0 2 0 33.802859 -185.602747 -185.602747 405.008354 - 2 0 1 1 20.311539 -99.569567 -99.569567 219.450674 - 2 0 0 2 8.191545 -59.320393 -59.320393 126.832330 - - - Parallel integral file used 1 records with 0 large values - ------------------------------------------------------------------------- - QM/MM Energy ------------------------------------------------------------------------- - quantum energy -56.381599 (-.148030E+06 kjoule/mol) - quantum energy adjusted -0.381599 (-.100189E+04 kjoule/mol) - classical energy 0.068063 (0.178699E+03 kjoule/mol) - total qmmm energy -0.313536 (-.823189E+03 kjoule/mol) ------------------------------------------------------------------------- - - checkgrad 6 0.06133154 0.06131395 0.17589694E-04 0.07851587 0.010000 0.000621 - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.15450000 3.17950000 1.74700000 - 2 H 1.0000 -0.09850000 2.60550000 2.74200000 - 3 H 1.0000 0.49879177 4.12750000 1.81400000 - 4 H 1.0000 -1.24550000 3.47550000 1.53600000 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 10.4984045521 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -3.6409506088 61.3499541959 34.6216698236 - - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces - exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.47343333 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.154 3.179 1.747 7.00 -ATOM 2 H -0.098 2.605 2.742 1.00 -ATOM 3 H 0.499 4.127 1.814 1.00 -ATOM 4 H -1.245 3.475 1.536 1.00 -ATOM 5 H_L 0.182 2.597 1.007 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished - NWChem DFT Module - ----------------- - - - QM/MM of Lys monomer - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 5 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 1 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - AO basis - number of functions: 23 - number of shells: 14 - Convergence on energy requested: 1.00E-06 - Convergence on density requested: 1.00E-05 - Convergence on gradient requested: 5.00E-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 6.0 434 - H 0.35 45 7.0 434 - H_L 0.35 45 6.0 434 - Grid pruning is: on - Number of quadrature shells: 229 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00E-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-08 - Spatial weight screening/radius(au): 1.54E+01 - - - Loading old vectors from job with title : - -QM/MM of Lys monomer - - Time prior to 1st pass: 61.7 - - #quartets = 5.565E+03 #integrals = 3.621E+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./lys.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 35200 - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = ./lys.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 37 Max. recs in file = 187725 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.10 32097731 - Stack Space remaining (MW): 32.76 32763015 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.3807196867 -7.15E+01 2.81E-04 3.38E-05 63.7 - d= 0,ls=0.0,diis 2 -56.3807204819 -7.95E-07 1.53E-04 4.68E-05 64.2 - d= 0,ls=0.0,diis 3 -56.3807249160 -4.43E-06 3.68E-05 4.00E-06 64.8 - d= 0,ls=0.0,diis 4 -56.3807253311 -4.15E-07 4.09E-06 2.54E-08 65.4 - - - Total DFT energy = -56.380725331057 - One electron energy = -102.713438866845 - Coulomb energy = 38.714876780119 - Exchange-Corr. energy = -7.486460117766 - Nuclear repulsion energy = 15.104296873435 - - Numeric. integr. density = 10.000000859183 - - Total iterative time = 3.6s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 2 Occ=2.000000E+00 E=-1.114681E+00 - MO Center= -1.4E-01, 3.1E+00, 1.7E+00, r^2= 7.2E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -0.491108 1 N s 2 -0.430624 1 N s - 1 0.208818 1 N s - - Vector 3 Occ=2.000000E+00 E=-7.514485E-01 - MO Center= -1.1E-01, 3.1E+00, 1.6E+00, r^2= 9.2E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 -0.391776 1 N pz 4 -0.300228 1 N py - 22 0.266843 5 H s 9 -0.228040 1 N pz - 3 0.181028 1 N px 8 -0.174466 1 N py - - Vector 4 Occ=2.000000E+00 E=-7.262787E-01 - MO Center= -3.6E-01, 3.2E+00, 1.8E+00, r^2= 1.0E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.443572 1 N px 7 0.283041 1 N px - 5 0.254099 1 N pz 20 -0.246732 4 H s - 9 0.161971 1 N pz - - Vector 5 Occ=2.000000E+00 E=-7.257281E-01 - MO Center= -2.8E-02, 3.3E+00, 1.9E+00, r^2= 1.0E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 -0.418216 1 N py 8 -0.266811 1 N py - 5 0.231123 1 N pz 18 -0.224199 3 H s - 16 0.203510 2 H s 3 -0.192543 1 N px - - Vector 6 Occ=0.000000E+00 E=-2.627306E-01 - MO Center= -2.3E-01, 3.3E+00, 1.9E+00, r^2= 2.9E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.366840 1 N s 19 -0.673788 3 H s - 21 -0.659397 4 H s 17 -0.657933 2 H s - 23 -0.355552 5 H s 2 0.308345 1 N s - - Vector 7 Occ=0.000000E+00 E=-2.033044E-01 - MO Center= 1.5E-01, 3.6E+00, 2.0E+00, r^2= 2.3E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.127117 3 H s 17 -0.718830 2 H s - 8 -0.555163 1 N py 7 -0.473278 1 N px - 21 -0.430947 4 H s 4 -0.348035 1 N py - 3 -0.296889 1 N px 18 0.257748 3 H s - 9 0.220108 1 N pz 16 -0.162770 2 H s - - Vector 8 Occ=0.000000E+00 E=-2.023231E-01 - MO Center= -7.1E-01, 3.1E+00, 2.0E+00, r^2= 2.3E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 -1.070238 4 H s 17 0.902547 2 H s - 7 -0.540986 1 N px 9 -0.463264 1 N pz - 3 -0.338181 1 N px 5 -0.289642 1 N pz - 8 0.276951 1 N py 20 -0.242393 4 H s - 16 0.204476 2 H s 4 0.173014 1 N py - - Vector 9 Occ=0.000000E+00 E=-1.416937E-01 - MO Center= 1.9E-01, 2.6E+00, 9.9E-01, r^2= 1.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 1.717531 5 H s 9 0.639849 1 N pz - 6 -0.598511 1 N s 8 0.498827 1 N py - 5 0.330442 1 N pz 7 -0.293081 1 N px - 17 -0.290245 2 H s 21 -0.288732 4 H s - 19 -0.277911 3 H s 4 0.257440 1 N py - - Vector 10 Occ=0.000000E+00 E= 3.138176E-01 - MO Center= -2.3E-01, 3.3E+00, 1.9E+00, r^2= 1.6E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.974773 1 N pz 8 0.772340 1 N py - 22 0.699769 5 H s 7 -0.447566 1 N px - 5 -0.387947 1 N pz 4 -0.309811 1 N py - 6 -0.298248 1 N s 20 -0.247570 4 H s - 18 -0.246265 3 H s 16 -0.241569 2 H s - - Vector 11 Occ=0.000000E+00 E= 3.488323E-01 - MO Center= -1.2E-01, 3.2E+00, 1.7E+00, r^2= 1.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.776925 1 N pz 8 -0.729976 1 N py - 16 -0.668389 2 H s 20 0.461874 4 H s - 7 0.418048 1 N px 5 -0.393333 1 N pz - 4 0.372634 1 N py 3 -0.211982 1 N px - 18 0.204731 3 H s 14 0.179640 1 N dyz - - Vector 12 Occ=0.000000E+00 E= 3.500541E-01 - MO Center= -1.5E-01, 3.1E+00, 1.7E+00, r^2= 1.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.995599 1 N px 18 -0.651932 3 H s - 8 0.567805 1 N py 20 0.505630 4 H s - 3 -0.505320 1 N px 4 -0.290337 1 N py - 11 -0.280329 1 N dxy - - Vector 13 Occ=0.000000E+00 E= 4.635674E-01 - MO Center= -1.8E-01, 3.5E+00, 2.0E+00, r^2= 2.5E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -1.146735 1 N s 19 0.966533 3 H s - 17 0.751905 2 H s 21 0.743927 4 H s - 18 -0.650991 3 H s 2 0.607147 1 N s - 16 -0.564088 2 H s 20 -0.558518 4 H s - 9 -0.554797 1 N pz 8 -0.538462 1 N py - - Vector 14 Occ=0.000000E+00 E= 4.711354E-01 - MO Center= -2.0E-02, 3.6E+00, 1.9E+00, r^2= 2.5E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.424917 3 H s 7 -0.949400 1 N px - 17 -0.859896 2 H s 8 -0.842633 1 N py - 21 -0.804104 4 H s 3 0.577410 1 N px - 18 -0.555516 3 H s 4 0.517920 1 N py - 16 0.375318 2 H s 20 0.352583 4 H s - - Vector 15 Occ=0.000000E+00 E= 4.719711E-01 - MO Center= -6.0E-01, 3.1E+00, 2.1E+00, r^2= 2.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 -1.330863 4 H s 17 1.290854 2 H s - 9 -0.837541 1 N pz 7 -0.825545 1 N px - 8 0.595432 1 N py 20 0.542809 4 H s - 16 -0.523460 2 H s 5 0.511712 1 N pz - 3 0.503990 1 N px 4 -0.363528 1 N py - - Vector 16 Occ=0.000000E+00 E= 5.636237E-01 - MO Center= 1.3E-01, 2.7E+00, 1.1E+00, r^2= 1.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -1.745012 5 H s 22 0.904347 5 H s - 6 0.824047 1 N s 9 -0.811853 1 N pz - 8 -0.637544 1 N py 5 0.559688 1 N pz - 4 0.440399 1 N py 2 -0.414864 1 N s - 7 0.367158 1 N px 3 -0.253259 1 N px - - - center of mass - -------------- - x = -0.29672327 y = 6.01764389 z = 3.31302616 - - moments of inertia (a.u.) - ------------------ - 11.664635443914 -0.246309152318 -0.290490869383 - -0.246309152318 11.948803203541 0.501842879668 - -0.290490869383 0.501842879668 12.192962629387 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 - - 1 1 0 0 -0.326740 1.485019 1.485019 -3.296777 - 1 0 1 0 6.075344 -30.091291 -30.091291 66.257925 - 1 0 0 1 3.385359 -16.569210 -16.569210 36.523778 - - 2 2 0 0 -2.872053 -5.024997 -5.024997 7.177941 - 2 1 1 0 -1.868471 8.872302 8.872302 -19.613074 - 2 1 0 1 -0.968831 4.844371 4.844371 -10.657574 - 2 0 2 0 33.793701 -185.607327 -185.607327 405.008354 - 2 0 1 1 20.329797 -99.585057 -99.585057 219.499911 - 2 0 0 2 8.230069 -59.352897 -59.352897 126.935863 - - - Parallel integral file used 1 records with 0 large values - ------------------------------------------------------------------------- - QM/MM Energy ------------------------------------------------------------------------- - quantum energy -56.380725 (-.148028E+06 kjoule/mol) - quantum energy adjusted -0.380725 (-.999594E+03 kjoule/mol) - classical energy 0.068196 (0.179048E+03 kjoule/mol) - total qmmm energy -0.312530 (-.820546E+03 kjoule/mol) ------------------------------------------------------------------------- - - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.15450000 3.17950000 1.74700000 - 2 H 1.0000 -0.09850000 2.60550000 2.74200000 - 3 H 1.0000 0.48820823 4.12750000 1.81400000 - 4 H 1.0000 -1.24550000 3.47550000 1.53600000 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 10.5170676430 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -3.6609506083 61.3499541959 34.6216698236 - - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces - exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.47343333 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.154 3.179 1.747 7.00 -ATOM 2 H -0.098 2.605 2.742 1.00 -ATOM 3 H 0.488 4.127 1.814 1.00 -ATOM 4 H -1.245 3.475 1.536 1.00 -ATOM 5 H_L 0.182 2.597 1.007 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished - NWChem DFT Module - ----------------- - - - QM/MM of Lys monomer - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 5 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 1 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - AO basis - number of functions: 23 - number of shells: 14 - Convergence on energy requested: 1.00E-06 - Convergence on density requested: 1.00E-05 - Convergence on gradient requested: 5.00E-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 6.0 434 - H 0.35 45 7.0 434 - H_L 0.35 45 6.0 434 - Grid pruning is: on - Number of quadrature shells: 229 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00E-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-08 - Spatial weight screening/radius(au): 1.54E+01 - - - Loading old vectors from job with title : - -QM/MM of Lys monomer - - Time prior to 1st pass: 65.5 - - #quartets = 5.565E+03 #integrals = 3.621E+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./lys.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 35200 - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = ./lys.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 37 Max. recs in file = 187725 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.10 32097731 - Stack Space remaining (MW): 32.76 32763015 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.3814227211 -7.15E+01 2.97E-04 4.68E-05 67.4 - d= 0,ls=0.0,diis 2 -56.3814277635 -5.04E-06 1.52E-04 3.03E-05 68.0 - d= 0,ls=0.0,diis 3 -56.3814297548 -1.99E-06 6.23E-05 1.12E-05 68.6 - d= 0,ls=0.0,diis 4 -56.3814309039 -1.15E-06 7.80E-06 1.02E-07 69.1 - d= 0,ls=0.0,diis 5 -56.3814309161 -1.23E-08 6.91E-07 3.05E-10 69.7 - - - Total DFT energy = -56.381430916137 - One electron energy = -102.746709801149 - Coulomb energy = 38.730294837486 - Exchange-Corr. energy = -7.488296841008 - Nuclear repulsion energy = 15.123280888534 - - Numeric. integr. density = 9.999999972400 - - Total iterative time = 4.2s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 2 Occ=2.000000E+00 E=-1.115367E+00 - MO Center= -1.4E-01, 3.1E+00, 1.7E+00, r^2= 7.2E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -0.490699 1 N s 2 -0.430666 1 N s - 1 0.208813 1 N s - - Vector 3 Occ=2.000000E+00 E=-7.521903E-01 - MO Center= -1.0E-01, 3.1E+00, 1.6E+00, r^2= 9.2E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.386309 1 N pz 4 0.311626 1 N py - 22 -0.266951 5 H s 9 0.224680 1 N pz - 8 0.181534 1 N py 3 -0.173444 1 N px - - Vector 4 Occ=2.000000E+00 E=-7.268574E-01 - MO Center= -4.7E-02, 3.2E+00, 1.9E+00, r^2= 1.0E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.414794 1 N py 5 -0.272897 1 N pz - 8 0.264513 1 N py 16 -0.222640 2 H s - 18 0.205978 3 H s 9 -0.173818 1 N pz - - Vector 5 Occ=2.000000E+00 E=-7.263027E-01 - MO Center= -3.5E-01, 3.3E+00, 1.7E+00, r^2= 1.0E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.466672 1 N px 7 0.297424 1 N px - 20 -0.247835 4 H s 5 0.218693 1 N pz - - Vector 6 Occ=0.000000E+00 E=-2.620265E-01 - MO Center= -2.5E-01, 3.3E+00, 1.9E+00, r^2= 2.9E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.372549 1 N s 17 -0.670445 2 H s - 21 -0.667723 4 H s 19 -0.656324 3 H s - 23 -0.359406 5 H s 2 0.308435 1 N s - - Vector 7 Occ=0.000000E+00 E=-2.025826E-01 - MO Center= -7.2E-01, 3.2E+00, 2.0E+00, r^2= 2.3E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 -1.084216 4 H s 17 0.876331 2 H s - 7 -0.557896 1 N px 9 -0.454975 1 N pz - 3 -0.348817 1 N px 5 -0.284414 1 N pz - 8 0.255198 1 N py 20 -0.245789 4 H s - 19 0.208136 3 H s 16 0.198728 2 H s - - Vector 8 Occ=0.000000E+00 E=-2.017625E-01 - MO Center= 1.8E-01, 3.6E+00, 2.0E+00, r^2= 2.3E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -1.141771 3 H s 17 0.741671 2 H s - 8 0.566913 1 N py 7 0.454770 1 N px - 21 0.381000 4 H s 4 0.353626 1 N py - 3 0.283479 1 N px 18 -0.256774 3 H s - 9 -0.240601 1 N pz 16 0.168193 2 H s - - Vector 9 Occ=0.000000E+00 E=-1.416521E-01 - MO Center= 1.9E-01, 2.6E+00, 9.9E-01, r^2= 1.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -1.716977 5 H s 9 -0.638140 1 N pz - 6 0.592412 1 N s 8 -0.506185 1 N py - 5 -0.329060 1 N pz 19 0.295722 3 H s - 7 0.288473 1 N px 21 0.286184 4 H s - 17 0.284186 2 H s 4 -0.261227 1 N py - - Vector 10 Occ=0.000000E+00 E= 3.138809E-01 - MO Center= -2.3E-01, 3.3E+00, 1.9E+00, r^2= 1.6E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.984671 1 N pz 8 0.767916 1 N py - 22 0.701596 5 H s 7 -0.444552 1 N px - 5 -0.392768 1 N pz 4 -0.303877 1 N py - 6 -0.294310 1 N s 16 -0.247036 2 H s - 20 -0.241361 4 H s 18 -0.241339 3 H s - - Vector 11 Occ=0.000000E+00 E= 3.476512E-01 - MO Center= -1.4E-01, 3.1E+00, 1.8E+00, r^2= 1.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.020972 1 N px 18 -0.635012 3 H s - 20 0.538439 4 H s 3 -0.518617 1 N px - 8 0.512994 1 N py 11 -0.276707 1 N dxy - 4 -0.258636 1 N py - - Vector 12 Occ=0.000000E+00 E= 3.489600E-01 - MO Center= -1.3E-01, 3.2E+00, 1.7E+00, r^2= 1.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.786565 1 N py 9 -0.761049 1 N pz - 16 0.677844 2 H s 20 -0.420754 4 H s - 4 -0.396799 1 N py 5 0.387273 1 N pz - 7 -0.342933 1 N px 18 -0.257876 3 H s - 14 -0.183065 1 N dyz 3 0.174124 1 N px - - Vector 13 Occ=0.000000E+00 E= 4.646146E-01 - MO Center= -3.6E-01, 3.3E+00, 2.0E+00, r^2= 2.5E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -1.150979 1 N s 17 0.882359 2 H s - 21 0.879101 4 H s 19 0.704949 3 H s - 20 -0.617689 4 H s 16 -0.615843 2 H s - 2 0.609454 1 N s 9 -0.600466 1 N pz - 18 -0.545108 3 H s 23 -0.448701 5 H s - - Vector 14 Occ=0.000000E+00 E= 4.718234E-01 - MO Center= -5.8E-01, 3.1E+00, 2.1E+00, r^2= 2.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -1.314733 2 H s 21 1.307591 4 H s - 9 0.847630 1 N pz 7 0.800292 1 N px - 8 -0.616536 1 N py 16 0.534306 2 H s - 20 -0.531614 4 H s 5 -0.517624 1 N pz - 3 -0.488689 1 N px 4 0.376288 1 N py - - Vector 15 Occ=0.000000E+00 E= 4.726391E-01 - MO Center= 1.3E-01, 3.7E+00, 1.9E+00, r^2= 2.3E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.575171 3 H s 7 -0.926297 1 N px - 8 -0.912027 1 N py 21 -0.700658 4 H s - 17 -0.682674 2 H s 18 -0.659535 3 H s - 3 0.567532 1 N px 4 0.554496 1 N py - 20 0.263889 4 H s 16 0.257099 2 H s - - Vector 16 Occ=0.000000E+00 E= 5.635658E-01 - MO Center= 1.3E-01, 2.7E+00, 1.1E+00, r^2= 1.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 1.745651 5 H s 22 -0.903535 5 H s - 6 -0.826446 1 N s 9 0.811084 1 N pz - 8 0.639512 1 N py 5 -0.558818 1 N pz - 4 -0.439547 1 N py 2 0.416980 1 N s - 7 -0.371058 1 N px 3 0.255282 1 N px - - - center of mass - -------------- - x = -0.29784094 y = 6.01764389 z = 3.31302616 - - moments of inertia (a.u.) - ------------------ - 11.664635443914 -0.210386236261 -0.288174146172 - -0.210386236261 11.899223782718 0.501842879668 - -0.288174146172 0.501842879668 12.143383208563 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 - - 1 1 0 0 -0.333647 1.491565 1.491565 -3.316777 - 1 0 1 0 6.074561 -30.091682 -30.091682 66.257925 - 1 0 0 1 3.385498 -16.569140 -16.569140 36.523778 - - 2 2 0 0 -2.890321 -5.015479 -5.015479 7.140637 - 2 1 1 0 -1.927489 8.920791 8.920791 -19.769071 - 2 1 0 1 -0.993374 4.866380 4.866380 -10.726133 - 2 0 2 0 33.791070 -185.608642 -185.608642 405.008354 - 2 0 1 1 20.328124 -99.585894 -99.585894 219.499911 - 2 0 0 2 8.236245 -59.349809 -59.349809 126.935863 - - - Parallel integral file used 1 records with 0 large values - ------------------------------------------------------------------------- - QM/MM Energy ------------------------------------------------------------------------- - quantum energy -56.381431 (-.148029E+06 kjoule/mol) - quantum energy adjusted -0.381431 (-.100145E+04 kjoule/mol) - classical energy 0.068111 (0.178825E+03 kjoule/mol) - total qmmm energy -0.313320 (-.822622E+03 kjoule/mol) ------------------------------------------------------------------------- - - checkgrad 7 0.03953649 0.03953030 0.61886812E-05 0.05928201 0.010000 0.000401 - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.15450000 3.17950000 1.74700000 - 2 H 1.0000 -0.09850000 2.60550000 2.74200000 - 3 H 1.0000 0.49350000 4.13279177 1.81400000 - 4 H 1.0000 -1.24550000 3.47550000 1.53600000 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 10.4946434576 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -3.6509506085 61.3599541957 34.6216698236 - - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces - exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.47343333 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.154 3.179 1.747 7.00 -ATOM 2 H -0.098 2.605 2.742 1.00 -ATOM 3 H 0.493 4.133 1.814 1.00 -ATOM 4 H -1.245 3.475 1.536 1.00 -ATOM 5 H_L 0.182 2.597 1.007 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished - NWChem DFT Module - ----------------- - - - QM/MM of Lys monomer - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 5 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 1 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - AO basis - number of functions: 23 - number of shells: 14 - Convergence on energy requested: 1.00E-06 - Convergence on density requested: 1.00E-05 - Convergence on gradient requested: 5.00E-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 6.0 434 - H 0.35 45 7.0 434 - H_L 0.35 45 6.0 434 - Grid pruning is: on - Number of quadrature shells: 229 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00E-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-08 - Spatial weight screening/radius(au): 1.55E+01 - - - Loading old vectors from job with title : - -QM/MM of Lys monomer - - Time prior to 1st pass: 69.8 - - #quartets = 5.565E+03 #integrals = 3.621E+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./lys.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 35200 - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = ./lys.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 37 Max. recs in file = 187725 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.10 32097731 - Stack Space remaining (MW): 32.76 32763015 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.3805662993 -7.15E+01 3.14E-04 4.83E-05 71.8 - d= 0,ls=0.0,diis 2 -56.3805695795 -3.28E-06 1.69E-04 4.57E-05 72.3 - d= 0,ls=0.0,diis 3 -56.3805733502 -3.77E-06 5.69E-05 9.32E-06 72.9 - d= 0,ls=0.0,diis 4 -56.3805743104 -9.60E-07 7.08E-06 8.36E-08 73.5 - - - Total DFT energy = -56.380574310418 - One electron energy = -102.705500467877 - Coulomb energy = 38.711024621099 - Exchange-Corr. energy = -7.486009030796 - Nuclear repulsion energy = 15.099910567155 - - Numeric. integr. density = 10.000000237800 - - Total iterative time = 3.6s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 2 Occ=2.000000E+00 E=-1.114506E+00 - MO Center= -1.4E-01, 3.1E+00, 1.7E+00, r^2= 7.2E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.491246 1 N s 2 0.430639 1 N s - 1 -0.208832 1 N s - - Vector 3 Occ=2.000000E+00 E=-7.515990E-01 - MO Center= -1.1E-01, 3.1E+00, 1.6E+00, r^2= 9.2E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 -0.388732 1 N pz 4 -0.304299 1 N py - 22 0.266838 5 H s 9 -0.226133 1 N pz - 3 0.180545 1 N px 8 -0.177157 1 N py - - Vector 4 Occ=2.000000E+00 E=-7.261756E-01 - MO Center= -2.6E-01, 3.1E+00, 1.9E+00, r^2= 1.0E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 -0.346308 1 N pz 4 0.311264 1 N py - 16 -0.237545 2 H s 9 -0.220766 1 N pz - 3 -0.220601 1 N px 8 0.198640 1 N py - 20 0.179939 4 H s - - Vector 5 Occ=2.000000E+00 E=-7.253024E-01 - MO Center= -1.3E-01, 3.4E+00, 1.8E+00, r^2= 1.0E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.430697 1 N px 4 0.281773 1 N py - 7 0.275041 1 N px 18 0.241424 3 H s - 8 0.180183 1 N py 20 -0.169419 4 H s - - Vector 6 Occ=0.000000E+00 E=-2.628268E-01 - MO Center= -2.3E-01, 3.4E+00, 1.9E+00, r^2= 2.9E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -1.366069 1 N s 19 0.677335 3 H s - 17 0.657498 2 H s 21 0.655226 4 H s - 23 0.355865 5 H s 2 -0.308309 1 N s - - Vector 7 Occ=0.000000E+00 E=-2.038256E-01 - MO Center= 2.2E-02, 3.7E+00, 1.9E+00, r^2= 2.3E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -1.130338 3 H s 21 0.652537 4 H s - 7 0.576030 1 N px 17 0.511648 2 H s - 8 0.482758 1 N py 3 0.361757 1 N px - 4 0.303263 1 N py 18 -0.259734 3 H s - - Vector 8 Occ=0.000000E+00 E=-2.022820E-01 - MO Center= -5.9E-01, 3.0E+00, 2.2E+00, r^2= 2.3E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -1.035035 2 H s 21 0.953745 4 H s - 9 0.500425 1 N pz 7 0.426856 1 N px - 8 -0.388783 1 N py 5 0.312834 1 N pz - 3 0.266918 1 N px 4 -0.243188 1 N py - 16 -0.234467 2 H s 20 0.215897 4 H s - - Vector 9 Occ=0.000000E+00 E=-1.415715E-01 - MO Center= 1.9E-01, 2.6E+00, 9.9E-01, r^2= 1.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 1.717640 5 H s 9 0.639152 1 N pz - 6 -0.598517 1 N s 8 0.499635 1 N py - 5 0.329853 1 N pz 7 -0.294109 1 N px - 21 -0.290009 4 H s 17 -0.288492 2 H s - 19 -0.279245 3 H s 4 0.257977 1 N py - - Vector 10 Occ=0.000000E+00 E= 3.142590E-01 - MO Center= -2.3E-01, 3.3E+00, 1.9E+00, r^2= 1.6E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -0.986302 1 N pz 8 -0.757250 1 N py - 22 -0.701139 5 H s 7 0.456568 1 N px - 5 0.393634 1 N pz 4 0.300482 1 N py - 6 0.298373 1 N s 16 0.250850 2 H s - 20 0.246762 4 H s 18 0.233276 3 H s - - Vector 11 Occ=0.000000E+00 E= 3.489043E-01 - MO Center= -7.0E-02, 3.2E+00, 1.7E+00, r^2= 1.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -0.933454 1 N px 20 -0.671525 4 H s - 9 -0.616739 1 N pz 3 0.475069 1 N px - 16 0.444537 2 H s 5 0.313079 1 N pz - 8 0.242052 1 N py 18 0.231736 3 H s - 10 -0.172674 1 N dxx 11 0.171171 1 N dxy - - Vector 12 Occ=0.000000E+00 E= 3.500344E-01 - MO Center= -2.0E-01, 3.1E+00, 1.7E+00, r^2= 1.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -0.911266 1 N py 18 0.647893 3 H s - 7 -0.526875 1 N px 16 -0.518172 2 H s - 4 0.463265 1 N py 9 0.448234 1 N pz - 3 0.270831 1 N px 5 -0.228925 1 N pz - 11 0.221760 1 N dxy 14 0.167251 1 N dyz - - Vector 13 Occ=0.000000E+00 E= 4.631616E-01 - MO Center= -1.4E-01, 3.5E+00, 2.0E+00, r^2= 2.5E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.142615 1 N s 19 -1.022477 3 H s - 17 -0.714736 2 H s 21 -0.712328 4 H s - 18 0.672475 3 H s 2 -0.604303 1 N s - 8 0.569212 1 N py 20 0.548263 4 H s - 16 0.546695 2 H s 9 0.538031 1 N pz - - Vector 14 Occ=0.000000E+00 E= 4.708449E-01 - MO Center= -7.2E-02, 3.5E+00, 1.9E+00, r^2= 2.6E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -1.384097 3 H s 7 0.962412 1 N px - 17 0.873170 2 H s 21 0.850158 4 H s - 8 0.814221 1 N py 3 -0.584896 1 N px - 18 0.529464 3 H s 4 -0.501808 1 N py - 16 -0.390834 2 H s 20 -0.381582 4 H s - - Vector 15 Occ=0.000000E+00 E= 4.720105E-01 - MO Center= -5.9E-01, 3.1E+00, 2.1E+00, r^2= 2.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.319350 4 H s 17 -1.302780 2 H s - 9 0.843049 1 N pz 7 0.814362 1 N px - 8 -0.603267 1 N py 20 -0.536818 4 H s - 16 0.529533 2 H s 5 -0.514948 1 N pz - 3 -0.497358 1 N px 4 0.368263 1 N py - - Vector 16 Occ=0.000000E+00 E= 5.636160E-01 - MO Center= 1.3E-01, 2.7E+00, 1.1E+00, r^2= 1.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -1.745423 5 H s 22 0.903750 5 H s - 6 0.820775 1 N s 9 -0.811708 1 N pz - 8 -0.639908 1 N py 5 0.559537 1 N pz - 4 0.441439 1 N py 2 -0.413228 1 N s - 7 0.370650 1 N px 3 -0.254330 1 N px - - - center of mass - -------------- - x = -0.29728210 y = 6.01820272 z = 3.31302616 - - moments of inertia (a.u.) - ------------------ - 11.700653510382 -0.240742549495 -0.289332507777 - -0.240742549495 11.923918342720 0.500684518062 - -0.289332507777 0.500684518062 12.204095835033 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 - - 1 1 0 0 -0.329621 1.488578 1.488578 -3.306777 - 1 0 1 0 6.078850 -30.094538 -30.094538 66.267925 - 1 0 0 1 3.385459 -16.569160 -16.569160 36.523778 - - 2 2 0 0 -2.886146 -5.022667 -5.022667 7.159189 - 2 1 1 0 -1.889914 8.895917 8.895917 -19.681747 - 2 1 0 1 -0.979475 4.856189 4.856189 -10.691854 - 2 0 2 0 33.854056 -185.655197 -185.655197 405.164451 - 2 0 1 1 20.342710 -99.595740 -99.595740 219.534190 - 2 0 0 2 8.230267 -59.352798 -59.352798 126.935863 - - - Parallel integral file used 1 records with 0 large values - ------------------------------------------------------------------------- - QM/MM Energy ------------------------------------------------------------------------- - quantum energy -56.380574 (-.148027E+06 kjoule/mol) - quantum energy adjusted -0.380574 (-.999198E+03 kjoule/mol) - classical energy 0.068227 (0.179130E+03 kjoule/mol) - total qmmm energy -0.312347 (-.820068E+03 kjoule/mol) ------------------------------------------------------------------------- - - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.15450000 3.17950000 1.74700000 - 2 H 1.0000 -0.09850000 2.60550000 2.74200000 - 3 H 1.0000 0.49350000 4.12220823 1.81400000 - 4 H 1.0000 -1.24550000 3.47550000 1.53600000 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 10.5209015231 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -3.6509506085 61.3399541961 34.6216698236 - - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces - exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.47343333 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.154 3.179 1.747 7.00 -ATOM 2 H -0.098 2.605 2.742 1.00 -ATOM 3 H 0.493 4.122 1.814 1.00 -ATOM 4 H -1.245 3.475 1.536 1.00 -ATOM 5 H_L 0.182 2.597 1.007 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished - NWChem DFT Module - ----------------- - - - QM/MM of Lys monomer - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 5 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 1 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - AO basis - number of functions: 23 - number of shells: 14 - Convergence on energy requested: 1.00E-06 - Convergence on density requested: 1.00E-05 - Convergence on gradient requested: 5.00E-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 6.0 434 - H 0.35 45 7.0 434 - H_L 0.35 45 6.0 434 - Grid pruning is: on - Number of quadrature shells: 229 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00E-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-08 - Spatial weight screening/radius(au): 1.54E+01 - - - Loading old vectors from job with title : - -QM/MM of Lys monomer - - Time prior to 1st pass: 73.6 - - #quartets = 5.565E+03 #integrals = 3.621E+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./lys.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 35200 - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = ./lys.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 37 Max. recs in file = 187725 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.10 32097731 - Stack Space remaining (MW): 32.76 32763015 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.3815645734 -7.15E+01 3.87E-04 7.51E-05 75.5 - d= 0,ls=0.0,diis 2 -56.3815703403 -5.77E-06 2.07E-04 6.53E-05 76.1 - d= 0,ls=0.0,diis 3 -56.3815755585 -5.22E-06 7.25E-05 1.54E-05 76.7 - d= 0,ls=0.0,diis 4 -56.3815771375 -1.58E-06 8.97E-06 1.34E-07 77.2 - d= 0,ls=0.0,diis 5 -56.3815771532 -1.57E-08 1.07E-06 7.04E-10 77.8 - - - Total DFT energy = -56.381577153196 - One electron energy = -102.754586711664 - Coulomb energy = 38.733995560209 - Exchange-Corr. energy = -7.488731924388 - Nuclear repulsion energy = 15.127745922647 - - Numeric. integr. density = 10.000001205697 - - Total iterative time = 4.2s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 2 Occ=2.000000E+00 E=-1.115546E+00 - MO Center= -1.3E-01, 3.1E+00, 1.7E+00, r^2= 7.2E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -0.490555 1 N s 2 -0.430651 1 N s - 1 0.208799 1 N s - - Vector 3 Occ=2.000000E+00 E=-7.520287E-01 - MO Center= -1.0E-01, 3.1E+00, 1.6E+00, r^2= 9.2E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.389535 1 N pz 4 0.307549 1 N py - 22 -0.267002 5 H s 9 0.226701 1 N pz - 8 0.178842 1 N py 3 -0.173785 1 N px - - Vector 4 Occ=2.000000E+00 E=-7.272237E-01 - MO Center= -1.3E-01, 3.4E+00, 1.8E+00, r^2= 1.0E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 -0.430882 1 N px 4 -0.281501 1 N py - 7 -0.274457 1 N px 18 -0.241335 3 H s - 8 -0.179098 1 N py 20 0.168773 4 H s - - Vector 5 Occ=2.000000E+00 E=-7.264804E-01 - MO Center= -2.7E-01, 3.1E+00, 1.9E+00, r^2= 1.0E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.344829 1 N pz 4 -0.309424 1 N py - 16 0.236451 2 H s 3 0.225785 1 N px - 9 0.220021 1 N pz 8 -0.197228 1 N py - 20 -0.182127 4 H s - - Vector 6 Occ=0.000000E+00 E=-2.619402E-01 - MO Center= -2.6E-01, 3.3E+00, 1.9E+00, r^2= 2.9E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -1.373124 1 N s 21 0.671667 4 H s - 17 0.670798 2 H s 19 0.652824 3 H s - 23 0.359050 5 H s 2 -0.308442 1 N s - - Vector 7 Occ=0.000000E+00 E=-2.026199E-01 - MO Center= -5.8E-01, 3.0E+00, 2.2E+00, r^2= 2.3E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.037646 2 H s 21 -0.949727 4 H s - 9 -0.500641 1 N pz 7 -0.422853 1 N px - 8 0.392704 1 N py 5 -0.312997 1 N pz - 3 -0.264303 1 N px 4 0.245390 1 N py - 16 0.235320 2 H s 20 -0.215369 4 H s - - Vector 8 Occ=0.000000E+00 E=-2.012279E-01 - MO Center= 5.0E-02, 3.8E+00, 1.9E+00, r^2= 2.3E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.163013 3 H s 21 -0.643936 4 H s - 7 -0.584782 1 N px 17 -0.489542 2 H s - 8 -0.482620 1 N py 3 -0.364098 1 N px - 4 -0.300415 1 N py 18 0.260316 3 H s - - Vector 9 Occ=0.000000E+00 E=-1.417754E-01 - MO Center= 1.9E-01, 2.6E+00, 9.9E-01, r^2= 1.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -1.716872 5 H s 9 -0.638857 1 N pz - 6 0.592364 1 N s 8 -0.505408 1 N py - 5 -0.329660 1 N pz 19 0.294536 3 H s - 7 0.287330 1 N px 17 0.285947 2 H s - 21 0.284809 4 H s 4 -0.260703 1 N py - - Vector 10 Occ=0.000000E+00 E= 3.134223E-01 - MO Center= -2.3E-01, 3.3E+00, 1.9E+00, r^2= 1.6E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.972606 1 N pz 8 0.783572 1 N py - 22 0.700082 5 H s 7 -0.434879 1 N px - 5 -0.386820 1 N pz 4 -0.313441 1 N py - 6 -0.293872 1 N s 18 -0.254725 3 H s - 20 -0.242033 4 H s 16 -0.237310 2 H s - - Vector 11 Occ=0.000000E+00 E= 3.478170E-01 - MO Center= -2.0E-01, 3.1E+00, 1.7E+00, r^2= 1.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.871854 1 N py 18 -0.652967 3 H s - 7 0.602690 1 N px 16 0.498076 2 H s - 4 -0.441867 1 N py 9 -0.440177 1 N pz - 3 -0.302755 1 N px 11 -0.227951 1 N dxy - 5 0.221940 1 N pz 14 -0.168668 1 N dyz - - Vector 12 Occ=0.000000E+00 E= 3.487569E-01 - MO Center= -7.4E-02, 3.2E+00, 1.7E+00, r^2= 1.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.902418 1 N px 20 0.665673 4 H s - 9 0.642659 1 N pz 16 -0.472356 2 H s - 3 -0.457066 1 N px 5 -0.326004 1 N pz - 8 -0.294572 1 N py 18 -0.190696 3 H s - 10 0.174485 1 N dxx 11 -0.158274 1 N dxy - - Vector 13 Occ=0.000000E+00 E= 4.648919E-01 - MO Center= -3.9E-01, 3.3E+00, 2.1E+00, r^2= 2.5E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.145169 1 N s 17 -0.912218 2 H s - 21 -0.902335 4 H s 19 -0.643438 3 H s - 16 0.628050 2 H s 20 0.622408 4 H s - 9 0.612073 1 N pz 2 -0.607123 1 N s - 18 0.519472 3 H s 23 0.450557 5 H s - - Vector 14 Occ=0.000000E+00 E= 4.717824E-01 - MO Center= -5.9E-01, 3.1E+00, 2.1E+00, r^2= 2.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -1.314200 2 H s 21 1.308130 4 H s - 9 0.846085 1 N pz 7 0.797440 1 N px - 8 -0.622054 1 N py 20 -0.533176 4 H s - 16 0.532808 2 H s 5 -0.516816 1 N pz - 3 -0.486748 1 N px 4 0.379705 1 N py - - Vector 15 Occ=0.000000E+00 E= 4.730811E-01 - MO Center= 1.7E-01, 3.8E+00, 1.9E+00, r^2= 2.3E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.602511 3 H s 8 -0.923791 1 N py - 7 -0.917332 1 N px 18 -0.679832 3 H s - 21 -0.669657 4 H s 17 -0.643775 2 H s - 3 0.562944 1 N px 4 0.560526 1 N py - 20 0.242189 4 H s 16 0.231365 2 H s - - Vector 16 Occ=0.000000E+00 E= 5.635766E-01 - MO Center= 1.4E-01, 2.7E+00, 1.1E+00, r^2= 1.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 1.745182 5 H s 22 -0.904148 5 H s - 6 -0.829863 1 N s 9 0.811195 1 N pz - 8 0.636984 1 N py 5 -0.558953 1 N pz - 4 -0.438408 1 N py 2 0.418697 1 N s - 7 -0.367623 1 N px 3 0.254274 1 N px - - - center of mass - -------------- - x = -0.29728210 y = 6.01708505 z = 3.31302616 - - moments of inertia (a.u.) - ------------------ - 11.628807678267 -0.215952839084 -0.289332507777 - -0.215952839084 11.923918342720 0.503001241274 - -0.289332507777 0.503001241274 12.132250002918 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 - - 1 1 0 0 -0.330754 1.488011 1.488011 -3.306777 - 1 0 1 0 6.071093 -30.088416 -30.088416 66.247925 - 1 0 0 1 3.385380 -16.569199 -16.569199 36.523778 - - 2 2 0 0 -2.876294 -5.017742 -5.017742 7.159189 - 2 1 1 0 -1.905958 8.897220 8.897220 -19.700398 - 2 1 0 1 -0.982686 4.854584 4.854584 -10.691854 - 2 0 2 0 33.731312 -185.560573 -185.560573 404.852457 - 2 0 1 1 20.315247 -99.575192 -99.575192 219.465631 - 2 0 0 2 8.235916 -59.349973 -59.349973 126.935863 - - - Parallel integral file used 1 records with 0 large values - ------------------------------------------------------------------------- - QM/MM Energy ------------------------------------------------------------------------- - quantum energy -56.381577 (-.148030E+06 kjoule/mol) - quantum energy adjusted -0.381577 (-.100183E+04 kjoule/mol) - classical energy 0.068077 (0.178737E+03 kjoule/mol) - total qmmm energy -0.313500 (-.823094E+03 kjoule/mol) ------------------------------------------------------------------------- - - checkgrad 8 0.05761899 0.05762225 0.32626950E-05 0.07298116 0.010000 0.000584 - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.15450000 3.17950000 1.74700000 - 2 H 1.0000 -0.09850000 2.60550000 2.74200000 - 3 H 1.0000 0.49350000 4.12750000 1.81929177 - 4 H 1.0000 -1.24550000 3.47550000 1.53600000 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 10.5071133327 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -3.6509506085 61.3499541959 34.6316698234 - - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces - exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.47343333 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.154 3.179 1.747 7.00 -ATOM 2 H -0.098 2.605 2.742 1.00 -ATOM 3 H 0.493 4.127 1.819 1.00 -ATOM 4 H -1.245 3.475 1.536 1.00 -ATOM 5 H_L 0.182 2.597 1.007 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished - NWChem DFT Module - ----------------- - - - QM/MM of Lys monomer - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 5 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 1 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - AO basis - number of functions: 23 - number of shells: 14 - Convergence on energy requested: 1.00E-06 - Convergence on density requested: 1.00E-05 - Convergence on gradient requested: 5.00E-04 - - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 6.0 434 - H 0.35 45 7.0 434 - H_L 0.35 45 6.0 434 - Grid pruning is: on - Number of quadrature shells: 229 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00E-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-08 - Spatial weight screening/radius(au): 1.55E+01 - - - Loading old vectors from job with title : - -QM/MM of Lys monomer - - Time prior to 1st pass: 78.0 - - #quartets = 5.565E+03 #integrals = 3.621E+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./lys.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 35198 - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = ./lys.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 37 Max. recs in file = 187715 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.10 32097731 - Stack Space remaining (MW): 32.76 32763015 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.3810501334 -7.15E+01 2.26E-04 2.64E-05 79.9 - d= 0,ls=0.0,diis 2 -56.3810525592 -2.43E-06 1.20E-04 1.95E-05 80.5 - d= 0,ls=0.0,diis 3 -56.3810539790 -1.42E-06 4.52E-05 6.13E-06 81.0 - d= 0,ls=0.0,diis 4 -56.3810546087 -6.30E-07 5.29E-06 4.70E-08 81.6 - - - Total DFT energy = -56.381054608702 - One electron energy = -102.728057743030 - Coulomb energy = 38.721507844532 - Exchange-Corr. energy = -7.487255449112 - Nuclear repulsion energy = 15.112750738908 - - Numeric. integr. density = 10.000000077312 - - Total iterative time = 3.7s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 2 Occ=2.000000E+00 E=-1.114975E+00 - MO Center= -1.4E-01, 3.1E+00, 1.7E+00, r^2= 7.2E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -0.490960 1 N s 2 -0.430660 1 N s - 1 0.208825 1 N s - - Vector 3 Occ=2.000000E+00 E=-7.520130E-01 - MO Center= -1.0E-01, 3.1E+00, 1.6E+00, r^2= 9.2E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 -0.389667 1 N pz 4 -0.307605 1 N py - 22 0.266903 5 H s 9 -0.226792 1 N pz - 8 -0.179126 1 N py 3 0.172878 1 N px - - Vector 4 Occ=2.000000E+00 E=-7.264420E-01 - MO Center= -3.6E-01, 3.3E+00, 1.8E+00, r^2= 1.0E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 -0.451433 1 N px 7 -0.287839 1 N px - 20 0.248247 4 H s 5 -0.242485 1 N pz - 9 -0.154797 1 N pz - - Vector 5 Occ=2.000000E+00 E=-7.258912E-01 - MO Center= -3.4E-02, 3.3E+00, 1.9E+00, r^2= 1.0E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.414342 1 N py 8 0.264387 1 N py - 5 -0.246682 1 N pz 18 0.218695 3 H s - 16 -0.209958 2 H s 3 0.182008 1 N px - 9 -0.157135 1 N pz - - Vector 6 Occ=0.000000E+00 E=-2.623579E-01 - MO Center= -2.4E-01, 3.3E+00, 1.9E+00, r^2= 2.9E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -1.369983 1 N s 19 0.665587 3 H s - 21 0.664277 4 H s 17 0.662792 2 H s - 23 0.358210 5 H s 2 -0.308405 1 N s - - Vector 7 Occ=0.000000E+00 E=-2.028199E-01 - MO Center= 2.0E-01, 3.5E+00, 2.2E+00, r^2= 2.3E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -1.071270 3 H s 17 0.895757 2 H s - 8 0.602437 1 N py 4 0.377056 1 N py - 7 0.343693 1 N px 9 -0.317723 1 N pz - 18 -0.243624 3 H s 3 0.215015 1 N px - 16 0.203504 2 H s 5 -0.198756 1 N pz - - Vector 8 Occ=0.000000E+00 E=-2.023783E-01 - MO Center= -7.5E-01, 3.3E+00, 1.9E+00, r^2= 2.3E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.137236 4 H s 17 -0.723652 2 H s - 7 0.632295 1 N px 19 -0.413230 3 H s - 9 0.402913 1 N pz 3 0.395253 1 N px - 20 0.257657 4 H s 5 0.252052 1 N pz - 16 -0.163711 2 H s - - Vector 9 Occ=0.000000E+00 E=-1.415813E-01 - MO Center= 1.9E-01, 2.6E+00, 9.9E-01, r^2= 1.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 1.717295 5 H s 9 0.639691 1 N pz - 6 -0.594860 1 N s 8 0.502869 1 N py - 5 0.330116 1 N pz 7 -0.289759 1 N px - 19 -0.289615 3 H s 17 -0.287524 2 H s - 21 -0.285915 4 H s 4 0.259444 1 N py - - Vector 10 Occ=0.000000E+00 E= 3.141743E-01 - MO Center= -2.3E-01, 3.3E+00, 1.9E+00, r^2= 1.6E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.980923 1 N pz 8 0.764376 1 N py - 22 0.701868 5 H s 7 -0.460423 1 N px - 5 -0.390091 1 N pz 4 -0.302866 1 N py - 6 -0.295978 1 N s 20 -0.250631 4 H s - 16 -0.244398 2 H s 18 -0.233602 3 H s - - Vector 11 Occ=0.000000E+00 E= 3.483627E-01 - MO Center= -1.9E-01, 3.2E+00, 1.7E+00, r^2= 1.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.936586 1 N py 16 0.614594 2 H s - 9 -0.594546 1 N pz 18 -0.566267 3 H s - 4 -0.475804 1 N py 5 0.303722 1 N pz - 7 0.274423 1 N px 14 -0.188018 1 N dyz - 11 -0.168870 1 N dxy 15 0.150227 1 N dzz - - Vector 12 Occ=0.000000E+00 E= 3.491618E-01 - MO Center= -8.3E-02, 3.1E+00, 1.7E+00, r^2= 1.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -1.036258 1 N px 20 -0.679823 4 H s - 3 0.526482 1 N px 9 -0.491101 1 N pz - 18 0.390981 3 H s 16 0.296417 2 H s - 5 0.246677 1 N pz 11 0.223975 1 N dxy - 10 -0.159088 1 N dxx 21 0.153369 4 H s - - Vector 13 Occ=0.000000E+00 E= 4.640171E-01 - MO Center= -2.6E-01, 3.4E+00, 2.0E+00, r^2= 2.5E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.154417 1 N s 19 -0.850293 3 H s - 17 -0.815928 2 H s 21 -0.806512 4 H s - 2 -0.610713 1 N s 18 0.604672 3 H s - 16 0.593044 2 H s 20 0.586761 4 H s - 9 0.574856 1 N pz 8 0.468304 1 N py - - Vector 14 Occ=0.000000E+00 E= 4.717314E-01 - MO Center= 9.3E-02, 3.6E+00, 2.0E+00, r^2= 2.5E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.492665 3 H s 8 -0.926414 1 N py - 17 -0.891962 2 H s 7 -0.869021 1 N px - 21 -0.643200 4 H s 18 -0.603025 3 H s - 4 0.566320 1 N py 3 0.530312 1 N px - 16 0.366561 2 H s 9 0.350346 1 N pz - - Vector 15 Occ=0.000000E+00 E= 4.719104E-01 - MO Center= -6.4E-01, 3.1E+00, 2.0E+00, r^2= 2.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 -1.381318 4 H s 17 1.229137 2 H s - 7 -0.892217 1 N px 9 -0.814855 1 N pz - 20 0.563120 4 H s 3 0.544653 1 N px - 8 0.528052 1 N py 16 -0.498142 2 H s - 5 0.497788 1 N pz 4 -0.322344 1 N py - - Vector 16 Occ=0.000000E+00 E= 5.635821E-01 - MO Center= 1.3E-01, 2.7E+00, 1.1E+00, r^2= 1.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 1.745720 5 H s 22 -0.903414 5 H s - 6 -0.823122 1 N s 9 0.814379 1 N pz - 8 0.638286 1 N py 5 -0.560194 1 N pz - 4 -0.439840 1 N py 2 0.414959 1 N s - 7 -0.369095 1 N px 3 0.254159 1 N px - - - center of mass - -------------- - x = -0.29728210 y = 6.01764389 z = 3.31358499 - - moments of inertia (a.u.) - ------------------ - 11.667047317536 -0.228347694290 -0.301727362983 - -0.228347694290 11.926330216341 0.483881421639 - -0.301727362983 0.483881421639 12.168077768566 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 - - 1 1 0 0 -0.330140 1.488318 1.488318 -3.306777 - 1 0 1 0 6.075166 -30.091380 -30.091380 66.257925 - 1 0 0 1 3.388591 -16.572594 -16.572594 36.533778 - - 2 2 0 0 -2.881294 -5.020241 -5.020241 7.159189 - 2 1 1 0 -1.897858 8.896607 8.896607 -19.691072 - 2 1 0 1 -0.975355 4.853586 4.853586 -10.682528 - 2 0 2 0 33.794534 -185.606910 -185.606910 405.008354 - 2 0 1 1 20.358974 -99.609468 -99.609468 219.577909 - 2 0 0 2 8.254746 -59.374888 -59.374888 127.004522 - - - Parallel integral file used 1 records with 0 large values - ------------------------------------------------------------------------- - QM/MM Energy ------------------------------------------------------------------------- - quantum energy -56.381055 (-.148028E+06 kjoule/mol) - quantum energy adjusted -0.381055 (-.100046E+04 kjoule/mol) - classical energy 0.068176 (0.178995E+03 kjoule/mol) - total qmmm energy -0.312879 (-.821464E+03 kjoule/mol) ------------------------------------------------------------------------- - - Increasing the step 5.17731067E-05 0.00999999978 - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.15450000 3.17950000 1.74700000 - 2 H 1.0000 -0.09850000 2.60550000 2.74200000 - 3 H 1.0000 0.49350000 4.12750000 1.86691772 - 4 H 1.0000 -1.24550000 3.47550000 1.53600000 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 10.4983763449 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -3.6509506085 61.3499541959 34.7216698213 - - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces - exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.47343333 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.154 3.179 1.747 7.00 -ATOM 2 H -0.098 2.605 2.742 1.00 -ATOM 3 H 0.493 4.127 1.867 1.00 -ATOM 4 H -1.245 3.475 1.536 1.00 -ATOM 5 H_L 0.182 2.597 1.007 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished - NWChem DFT Module - ----------------- - - - QM/MM of Lys monomer - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 5 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 1 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - AO basis - number of functions: 23 - number of shells: 14 - Convergence on energy requested: 1.00E-06 - Convergence on density requested: 1.00E-05 - Convergence on gradient requested: 5.00E-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -7657,7 +566,7 @@ ATOM 5 H_L 0.182 2.597 1.007 1.00 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -7669,211 +578,230 @@ ATOM 5 H_L 0.182 2.597 1.007 1.00 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00E-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-08 - Spatial weight screening/radius(au): 1.55E+01 + Schwarz screening/accCoul: 1.00D-08 - Loading old vectors from job with title : + Superposition of Atomic Density Guess + ------------------------------------- -QM/MM of Lys monomer + Sum of atomic energies: -56.28666840 - Time prior to 1st pass: 81.8 + Renormalizing density from 11.00 to 10 - #quartets = 5.565E+03 #integrals = 3.621E+04 #direct = 0.0% #cached =100.0% + Non-variational initial energy + ------------------------------ + + Total energy = -52.903501 + 1-e energy = -95.326538 + 2-e energy = 27.485383 + HOMO = -1.080713 + LUMO = -0.300046 + + Time after variat. SCF: 0.1 + Time prior to 1st pass: 0.1 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% Integral file = ./lys.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 35198 + Max. records in memory = 3 Max. records in file = ****** No. of bits per label = 8 No. of bits per value = 64 Grid_pts file = ./lys.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 37 Max. recs in file = 187715 + Max. records in memory = 37 Max. recs in file = 47643481 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.10 32097731 - Stack Space remaining (MW): 32.76 32763015 + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.3803983426 -7.15E+01 8.86E-04 4.54E-04 83.7 - d= 0,ls=0.0,diis 2 -56.3804795072 -8.12E-05 2.60E-04 4.32E-05 84.3 - d= 0,ls=0.0,diis 3 -56.3804801921 -6.85E-07 1.36E-04 4.33E-05 84.8 - d= 0,ls=0.0,diis 4 -56.3804845823 -4.39E-06 2.96E-05 2.21E-06 85.4 - d= 0,ls=0.0,diis 5 -56.3804848229 -2.41E-07 8.10E-07 3.89E-10 86.0 + d= 0,ls=0.0,diis 1 -56.1638614679 -7.11D+01 6.72D-02 2.65D+00 0.7 + d= 0,ls=0.0,diis 2 -55.7210363359 4.43D-01 5.15D-02 5.36D+00 0.9 + d= 0,ls=0.0,diis 3 -56.3696988806 -6.49D-01 6.04D-03 1.13D-01 1.1 + d= 0,ls=0.0,diis 4 -56.3821221417 -1.24D-02 5.87D-04 5.18D-04 1.2 + d= 0,ls=0.0,diis 5 -56.3821842594 -6.21D-05 3.79D-05 9.53D-07 1.4 + d= 0,ls=0.0,diis 6 -56.3821843867 -1.27D-07 8.56D-06 8.65D-08 1.6 - Total DFT energy = -56.380484822883 - One electron energy = -102.705540479760 - Coulomb energy = 38.710836236448 - Exchange-Corr. energy = -7.486003332494 - Nuclear repulsion energy = 15.100222752923 + Total DFT energy = -56.382184386712 + One electron energy = -102.430881807716 + Coulomb energy = 38.581112461092 + Exchange-Corr. energy = -7.470069676255 + Nuclear repulsion energy = 14.937654636166 - Numeric. integr. density = 9.999999237981 + Numeric. integr. density = 10.000000480671 - Total iterative time = 4.2s + Total iterative time = 1.4s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 2 Occ=2.000000E+00 E=-1.114445E+00 - MO Center= -1.4E-01, 3.1E+00, 1.7E+00, r^2= 7.2E-01 + Vector 1 Occ=2.000000D+00 E=-1.425079D+01 + MO Center= -1.5D-01, 3.2D+00, 1.7D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.491468 1 N s 2 0.430766 1 N s - 1 -0.208898 1 N s + 1 -0.989984 1 N s - Vector 3 Occ=2.000000E+00 E=-7.539286E-01 - MO Center= -7.7E-02, 3.1E+00, 1.6E+00, r^2= 9.2E-01 + Vector 2 Occ=2.000000D+00 E=-1.107646D+00 + MO Center= -1.4D-01, 3.2D+00, 1.7D+00, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.395932 1 N pz 4 0.316051 1 N py - 22 -0.265708 5 H s 9 0.231219 1 N pz - 8 0.185118 1 N py + 6 -0.497530 1 N s 2 -0.430444 1 N s + 1 0.208910 1 N s - Vector 4 Occ=2.000000E+00 E=-7.275379E-01 - MO Center= -3.8E-01, 3.3E+00, 1.8E+00, r^2= 9.9E-01 + Vector 3 Occ=2.000000D+00 E=-7.420210D-01 + MO Center= -9.3D-02, 3.1D+00, 1.6D+00, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.463534 1 N px 7 0.295043 1 N px - 20 -0.254053 4 H s 5 0.212730 1 N pz + 5 0.386433 1 N pz 4 0.303695 1 N py + 22 -0.266677 5 H s 9 0.231219 1 N pz + 8 0.181711 1 N py 3 -0.176119 1 N px - Vector 5 Occ=2.000000E+00 E=-7.219669E-01 - MO Center= -4.0E-02, 3.2E+00, 1.9E+00, r^2= 1.0E+00 + Vector 4 Occ=2.000000D+00 E=-7.243179D-01 + MO Center= -2.4D-01, 3.1D+00, 1.9D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.405302 1 N py 5 -0.263253 1 N pz - 8 0.259490 1 N py 16 -0.216495 2 H s - 18 0.210795 3 H s 3 0.182080 1 N px - 9 -0.166209 1 N pz + 5 0.346055 1 N pz 4 -0.333972 1 N py + 16 0.242787 2 H s 9 0.220409 1 N pz + 8 -0.212718 1 N py 3 0.183410 1 N px + 20 -0.165304 4 H s - Vector 6 Occ=0.000000E+00 E=-2.624578E-01 - MO Center= -2.4E-01, 3.4E+00, 2.0E+00, r^2= 2.9E+00 + Vector 5 Occ=2.000000D+00 E=-7.242522D-01 + MO Center= -1.6D-01, 3.4D+00, 1.7D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.370037 1 N s 19 -0.675650 3 H s - 21 -0.666357 4 H s 17 -0.646562 2 H s - 23 -0.363594 5 H s 2 0.308304 1 N s + 3 0.448503 1 N px 7 0.285665 1 N px + 4 0.252478 1 N py 18 0.235685 3 H s + 20 -0.184835 4 H s 8 0.160825 1 N py - Vector 7 Occ=0.000000E+00 E=-2.057395E-01 - MO Center= 1.8E-01, 3.4E+00, 2.2E+00, r^2= 2.3E+00 + Vector 6 Occ=0.000000D+00 E=-2.631827D-01 + MO Center= -2.3D-01, 3.3D+00, 1.9D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.034402 3 H s 17 0.923368 2 H s - 8 0.596504 1 N py 4 0.376789 1 N py - 7 0.328916 1 N px 9 -0.321667 1 N pz - 18 -0.242350 3 H s 16 0.213887 2 H s - 3 0.206748 1 N px 5 -0.202251 1 N pz + 6 -1.377015 1 N s 19 0.654111 3 H s + 17 0.653452 2 H s 21 0.652802 4 H s + 23 0.406671 5 H s 2 -0.312258 1 N s - Vector 8 Occ=0.000000E+00 E=-2.016924E-01 - MO Center= -7.4E-01, 3.3E+00, 1.9E+00, r^2= 2.3E+00 + Vector 7 Occ=0.000000D+00 E=-2.008955D-01 + MO Center= 7.1D-02, 3.7D+00, 1.9D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.142208 4 H s 17 -0.700143 2 H s - 7 0.643101 1 N px 19 -0.444512 3 H s - 3 0.401525 1 N px 9 0.392558 1 N pz - 20 0.258442 4 H s 5 0.247065 1 N pz - 16 -0.155467 2 H s + 19 1.151337 3 H s 21 -0.599850 4 H s + 7 -0.558774 1 N px 17 -0.552841 2 H s + 8 -0.502674 1 N py 3 -0.349322 1 N px + 4 -0.314253 1 N py 18 0.259583 3 H s - Vector 9 Occ=0.000000E+00 E=-1.407540E-01 - MO Center= 2.0E-01, 2.6E+00, 9.9E-01, r^2= 1.8E+00 + Vector 8 Occ=0.000000D+00 E=-2.008062D-01 + MO Center= -6.2D-01, 3.0D+00, 2.1D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.717296 5 H s 9 0.645751 1 N pz - 6 -0.589840 1 N s 8 0.505479 1 N py - 5 0.333306 1 N pz 19 -0.313149 3 H s - 17 -0.289914 2 H s 7 -0.281559 1 N px - 21 -0.273046 4 H s 4 0.260153 1 N py + 17 -1.011082 2 H s 21 0.984513 4 H s + 9 0.494669 1 N pz 7 0.454187 1 N px + 8 -0.366228 1 N py 5 0.309158 1 N pz + 3 0.283865 1 N px 4 -0.228896 1 N py + 16 -0.227817 2 H s 20 0.221745 4 H s - Vector 10 Occ=0.000000E+00 E= 3.165349E-01 - MO Center= -2.1E-01, 3.3E+00, 1.9E+00, r^2= 1.6E+00 + Vector 9 Occ=0.000000D+00 E=-1.589730D-01 + MO Center= 1.7D-01, 2.6D+00, 1.0D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.988760 1 N pz 22 0.704165 5 H s - 8 0.682555 1 N py 7 -0.589044 1 N px - 5 -0.389893 1 N pz 20 -0.300509 4 H s - 6 -0.288220 1 N s 3 0.257712 1 N px - 16 -0.255767 2 H s 4 -0.252650 1 N py + 23 -1.572096 5 H s 9 -0.618302 1 N pz + 8 -0.486088 1 N py 6 0.441985 1 N s + 5 -0.339162 1 N pz 21 0.307320 4 H s + 17 0.306998 2 H s 19 0.306134 3 H s + 7 0.281522 1 N px 4 -0.266652 1 N py - Vector 11 Occ=0.000000E+00 E= 3.439928E-01 - MO Center= -1.8E-01, 3.2E+00, 1.7E+00, r^2= 1.8E+00 + Vector 10 Occ=0.000000D+00 E= 3.245897D-01 + MO Center= -2.2D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.985777 1 N py 16 0.596742 2 H s - 18 -0.563666 3 H s 9 -0.509651 1 N pz - 4 -0.502902 1 N py 5 0.279505 1 N pz - 14 -0.173766 1 N dyz 19 0.160502 3 H s - 11 -0.157590 1 N dxy 7 0.155948 1 N px + 9 0.934775 1 N pz 8 0.734802 1 N py + 22 0.710094 5 H s 7 -0.425780 1 N px + 5 -0.401729 1 N pz 4 -0.315795 1 N py + 14 0.242911 1 N dyz 20 -0.242852 4 H s + 16 -0.242581 2 H s 18 -0.242039 3 H s - Vector 12 Occ=0.000000E+00 E= 3.529149E-01 - MO Center= -1.2E-01, 3.1E+00, 1.7E+00, r^2= 1.7E+00 + Vector 11 Occ=0.000000D+00 E= 3.498888D-01 + MO Center= -8.1D-02, 3.1D+00, 1.7D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -0.990767 1 N px 20 -0.652114 4 H s - 9 -0.594618 1 N pz 3 0.507454 1 N px - 18 0.441714 3 H s 16 0.278964 2 H s - 5 0.274236 1 N pz 11 0.248605 1 N dxy - 8 -0.156949 1 N py + 7 1.060334 1 N px 20 0.676680 4 H s + 3 -0.537615 1 N px 9 0.447705 1 N pz + 18 -0.415496 3 H s 16 -0.261962 2 H s + 11 -0.228716 1 N dxy 5 -0.226926 1 N pz + 10 0.154733 1 N dxx - Vector 13 Occ=0.000000E+00 E= 4.626545E-01 - MO Center= -1.2E-01, 3.5E+00, 2.0E+00, r^2= 2.5E+00 + Vector 12 Occ=0.000000D+00 E= 3.499969D-01 + MO Center= -1.9D-01, 3.2D+00, 1.7D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -1.156072 1 N s 19 1.012661 3 H s - 17 0.736199 2 H s 21 0.693027 4 H s - 18 -0.669177 3 H s 2 0.606955 1 N s - 16 -0.580747 2 H s 8 -0.546821 1 N py - 20 -0.534450 4 H s 9 -0.515495 1 N pz + 8 -0.935976 1 N py 9 0.632320 1 N pz + 16 -0.630715 2 H s 18 0.541836 3 H s + 4 0.474482 1 N py 5 -0.320507 1 N pz + 7 -0.226983 1 N px 14 0.190400 1 N dyz + 11 0.156905 1 N dxy 15 -0.152262 1 N dzz - Vector 14 Occ=0.000000E+00 E= 4.706940E-01 - MO Center= -4.1E-02, 3.5E+00, 2.0E+00, r^2= 2.6E+00 + Vector 13 Occ=0.000000D+00 E= 4.634728D-01 + MO Center= -2.7D-01, 3.4D+00, 2.0D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.387694 3 H s 7 0.932790 1 N px - 17 0.927509 2 H s 8 0.837723 1 N py - 21 0.791724 4 H s 3 -0.567290 1 N px - 18 0.534792 3 H s 4 -0.516661 1 N py - 16 -0.408802 2 H s 9 -0.357393 1 N pz + 6 -1.202864 1 N s 19 0.818724 3 H s + 17 0.807554 2 H s 21 0.802616 4 H s + 2 0.618349 1 N s 18 -0.606040 3 H s + 16 -0.601123 2 H s 20 -0.599577 4 H s + 9 -0.519579 1 N pz 8 -0.412352 1 N py - Vector 15 Occ=0.000000E+00 E= 4.720315E-01 - MO Center= -6.3E-01, 3.1E+00, 2.0E+00, r^2= 2.4E+00 + Vector 14 Occ=0.000000D+00 E= 4.728839D-01 + MO Center= 1.3D-01, 3.6D+00, 2.0D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.364872 4 H s 17 -1.252988 2 H s - 7 0.851357 1 N px 9 0.819941 1 N pz - 8 -0.588687 1 N py 20 -0.563017 4 H s - 3 -0.518726 1 N px 5 -0.501310 1 N pz - 16 0.499666 2 H s 4 0.359500 1 N py + 19 -1.489425 3 H s 8 0.960540 1 N py + 17 0.960272 2 H s 7 0.802460 1 N px + 18 0.607449 3 H s 4 -0.587872 1 N py + 21 0.542919 4 H s 3 -0.490938 1 N px + 9 -0.396135 1 N pz 16 -0.394195 2 H s - Vector 16 Occ=0.000000E+00 E= 5.634713E-01 - MO Center= 1.3E-01, 2.7E+00, 1.1E+00, r^2= 1.4E+00 + Vector 15 Occ=0.000000D+00 E= 4.729582D-01 + MO Center= -6.6D-01, 3.1D+00, 2.0D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.748691 5 H s 22 -0.898623 5 H s - 9 0.839733 1 N pz 6 -0.804529 1 N s - 8 0.636125 1 N py 5 -0.568345 1 N pz - 4 -0.438660 1 N py 2 0.406488 1 N s - 7 -0.369179 1 N px 3 0.253207 1 N px + 21 1.416785 4 H s 17 -1.171210 2 H s + 7 0.942275 1 N px 9 0.789060 1 N pz + 20 -0.579924 4 H s 3 -0.576551 1 N px + 5 -0.482917 1 N pz 16 0.478114 2 H s + 8 -0.461898 1 N py 4 0.282560 1 N py + + Vector 16 Occ=0.000000D+00 E= 5.299927D-01 + MO Center= 1.5D-01, 2.7D+00, 1.1D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.747354 5 H s 22 -0.878859 5 H s + 9 0.845671 1 N pz 6 -0.738236 1 N s + 8 0.665453 1 N py 5 -0.557104 1 N pz + 4 -0.438304 1 N py 7 -0.384678 1 N px + 2 0.365815 1 N s 3 0.253314 1 N px center of mass -------------- - x = -0.29728210 y = 6.01764389 z = 3.31861452 + x = -0.04262067 y = 5.57709859 z = 2.75288345 moments of inertia (a.u.) ------------------ - 11.697317717003 -0.228347694290 -0.413281059836 - -0.228347694290 11.956600615809 0.322228299380 - -0.413281059836 0.322228299380 12.168077768566 + 35.842319343893 5.112885380087 6.501916279220 + 5.112885380087 29.949217967806 -11.246511479617 + 6.501916279220 -11.246511479617 24.495563939115 Multipole analysis of the density --------------------------------- @@ -7882,100 +810,101 @@ QM/MM of Lys monomer - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 - 1 1 0 0 -0.329601 1.488588 1.488588 -3.306777 - 1 0 1 0 6.076992 -30.090466 -30.090466 66.257925 - 1 0 0 1 3.417321 -16.603229 -16.603229 36.623778 + 1 1 0 0 -0.318909 1.479728 1.479728 -3.278365 + 1 0 1 0 6.055421 -30.076678 -30.076678 66.208776 + 1 0 0 1 3.360588 -16.550347 -16.550347 36.461282 - 2 2 0 0 -2.882988 -5.021088 -5.021088 7.159189 - 2 1 1 0 -1.896750 8.897161 8.897161 -19.691072 - 2 1 0 1 -0.923499 4.837548 4.837548 -10.598596 - 2 0 2 0 33.811198 -185.598578 -185.598578 405.008354 - 2 0 1 1 20.630242 -99.824827 -99.824827 220.279895 - 2 0 0 2 8.454872 -59.588291 -59.588291 127.631455 + 2 2 0 0 -2.908679 -5.044116 -5.044116 7.179554 + 2 1 1 0 -1.853830 8.858053 8.858053 -19.569937 + 2 1 0 1 -0.973919 4.843588 4.843588 -10.661095 + 2 0 2 0 33.570615 -185.478855 -185.478855 404.528325 + 2 0 1 1 20.179794 -99.461486 -99.461486 219.102767 + 2 0 0 2 8.113410 -59.294305 -59.294305 126.702020 Parallel integral file used 1 records with 0 large values + + + NWChem DFT Gradient Module + -------------------------- + + + QM/MM of Lys monomer + + + + charge = 1.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 N -0.291963 6.008384 3.301351 0.017925 -0.031180 -0.039489 + 2 H -0.186138 4.923681 5.181629 0.003345 -0.031420 0.052664 + 3 H 0.932580 7.799844 3.427963 0.035151 0.050362 0.002827 + 4 H -2.353654 6.567743 2.902619 -0.058191 0.015304 -0.012088 + 5 H_L 0.372586 4.858822 1.839612 0.001770 -0.003065 -0.003914 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system + in mm_get_solute_force + out mm_get_solute_force ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -56.380485 (-.148027E+06 kjoule/mol) - quantum energy adjusted -0.380485 (-.998963E+03 kjoule/mol) - classical energy 0.068514 (0.179882E+03 kjoule/mol) - total qmmm energy -0.311971 (-.819080E+03 kjoule/mol) + quantum energy -56.382184387 (-.148031E+06 kjoule/mol) + quantum energy adjusted -0.382184387 (-.100343E+04 kjoule/mol) + classical energy 0.068152561 (0.178935E+03 kjoule/mol) + total qmmm energy -0.314031825 (-.824491E+03 kjoule/mol) ------------------------------------------------------------------------ - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.15450000 3.17950000 1.74700000 - 2 H 1.0000 -0.09850000 2.60550000 2.74200000 - 3 H 1.0000 0.49350000 4.12750000 1.76108228 - 4 H 1.0000 -1.24550000 3.47550000 1.53600000 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 10.5100923102 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -3.6509506085 61.3499541959 34.5216698258 - - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces + in mm_write_restart + out mm_write_restart + checkgrad comp anal-g num-g error hess step de + in task_qmmm_energy + in task_qmmm_energy_sp + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.47343333 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.154 3.179 1.747 7.00 -ATOM 2 H -0.098 2.605 2.742 1.00 -ATOM 3 H 0.493 4.127 1.761 1.00 -ATOM 4 H -1.245 3.475 1.536 1.00 -ATOM 5 H_L 0.182 2.597 1.007 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished + qmmm_energy_gradient doing energy + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + number of active qm atoms 0 + NWChem DFT Module ----------------- @@ -7999,9 +928,9 @@ ATOM 5 H_L 0.182 2.597 1.007 1.00 Maximum number of iterations: 100 AO basis - number of functions: 23 number of shells: 14 - Convergence on energy requested: 1.00E-06 - Convergence on density requested: 1.00E-05 - Convergence on gradient requested: 5.00E-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -8017,7 +946,7 @@ ATOM 5 H_L 0.182 2.597 1.007 1.00 --- ---------- --------- --------- --------- N 0.65 49 6.0 434 H 0.35 45 7.0 434 - H_L 0.35 45 6.0 434 + H_L 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 229 Spatial weights used: Erf1 @@ -8027,7 +956,7 @@ ATOM 5 H_L 0.182 2.597 1.007 1.00 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -8039,212 +968,215 @@ ATOM 5 H_L 0.182 2.597 1.007 1.00 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00E-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-08 - Spatial weight screening/radius(au): 1.54E+01 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : QM/MM of Lys monomer - Time prior to 1st pass: 86.1 + Time after variat. SCF: 2.2 + Time prior to 1st pass: 2.2 - #quartets = 5.565E+03 #integrals = 3.621E+04 #direct = 0.0% #cached =100.0% + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% Integral file = ./lys.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 35198 + Max. records in memory = 3 Max. records in file = ****** No. of bits per label = 8 No. of bits per value = 64 Grid_pts file = ./lys.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 37 Max. recs in file = 187715 + Max. records in memory = 37 Max. recs in file = 47644808 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.10 32097731 - Stack Space remaining (MW): 32.76 32763015 + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.3805690621 -7.15E+01 1.95E-03 2.23E-03 88.0 - d= 0,ls=0.0,diis 2 -56.3809755406 -4.06E-04 4.68E-04 1.49E-04 88.6 - d= 0,ls=0.0,diis 3 -56.3809861535 -1.06E-05 2.19E-04 7.95E-05 89.2 - d= 0,ls=0.0,diis 4 -56.3809933413 -7.19E-06 7.22E-05 1.56E-05 89.8 - d= 0,ls=0.0,diis 5 -56.3809949807 -1.64E-06 1.95E-06 2.14E-09 90.3 - d= 0,ls=0.0,diis 6 -56.3809949811 -3.13E-10 4.73E-07 2.39E-10 90.9 + d= 0,ls=0.0,diis 1 -56.3819722671 -7.13D+01 2.78D-04 3.86D-05 2.8 + d= 0,ls=0.0,diis 2 -56.3819806005 -8.33D-06 3.48D-05 5.95D-07 3.0 + d= 0,ls=0.0,diis 3 -56.3819806442 -4.37D-08 1.73D-05 4.17D-07 3.1 + d= 0,ls=0.0,diis 4 -56.3819806807 -3.65D-08 6.11D-06 1.03D-07 3.3 - Total DFT energy = -56.380994981060 - One electron energy = -102.741709973829 - Coulomb energy = 38.728469828478 - Exchange-Corr. energy = -7.488008532825 - Nuclear repulsion energy = 15.120253697116 + Total DFT energy = -56.381980680660 + One electron energy = -102.428330765537 + Coulomb energy = 38.579504445253 + Exchange-Corr. energy = -7.469899713842 + Nuclear repulsion energy = 14.936745353466 - Numeric. integr. density = 9.999998884710 + Numeric. integr. density = 10.000000679422 - Total iterative time = 4.8s + Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 2 Occ=2.000000E+00 E=-1.115404E+00 - MO Center= -1.3E-01, 3.1E+00, 1.7E+00, r^2= 7.2E-01 + Vector 1 Occ=2.000000D+00 E=-1.425079D+01 + MO Center= -1.5D-01, 3.2D+00, 1.7D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.490373 1 N s 2 0.430458 1 N s - 1 -0.208710 1 N s + 1 0.989984 1 N s - Vector 3 Occ=2.000000E+00 E=-7.500692E-01 - MO Center= -1.4E-01, 3.1E+00, 1.6E+00, r^2= 9.2E-01 + Vector 2 Occ=2.000000D+00 E=-1.107624D+00 + MO Center= -1.4D-01, 3.2D+00, 1.7D+00, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.387083 1 N pz 4 0.276857 1 N py - 22 -0.265081 5 H s 9 0.224985 1 N pz - 3 -0.223915 1 N px 8 0.159167 1 N py + 6 -0.497523 1 N s 2 -0.430461 1 N s + 1 0.208921 1 N s - Vector 4 Occ=2.000000E+00 E=-7.300103E-01 - MO Center= -4.2E-02, 3.2E+00, 1.9E+00, r^2= 1.0E+00 + Vector 3 Occ=2.000000D+00 E=-7.424608D-01 + MO Center= -8.0D-02, 3.1D+00, 1.6D+00, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -0.438018 1 N py 8 -0.278166 1 N py - 5 0.247232 1 N pz 16 0.215890 2 H s - 18 -0.211396 3 H s 9 0.160028 1 N pz + 5 0.390467 1 N pz 4 0.307989 1 N py + 22 -0.266517 5 H s 9 0.233551 1 N pz + 8 0.184241 1 N py 3 -0.158926 1 N px - Vector 5 Occ=2.000000E+00 E=-7.244643E-01 - MO Center= -3.2E-01, 3.3E+00, 1.8E+00, r^2= 1.0E+00 + Vector 4 Occ=2.000000D+00 E=-7.249851D-01 + MO Center= -2.7D-02, 3.3D+00, 1.9D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 -0.452836 1 N px 7 -0.289542 1 N px - 5 -0.246110 1 N pz 20 0.237658 4 H s - 9 -0.155062 1 N pz + 4 -0.402062 1 N py 8 -0.255930 1 N py + 3 -0.231289 1 N px 18 -0.229264 3 H s + 5 0.223212 1 N pz 16 0.195873 2 H s - Vector 6 Occ=0.000000E+00 E=-2.627688E-01 - MO Center= -2.4E-01, 3.3E+00, 1.9E+00, r^2= 2.9E+00 + Vector 5 Occ=2.000000D+00 E=-7.230270D-01 + MO Center= -3.7D-01, 3.2D+00, 1.8D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -1.366545 1 N s 17 0.676961 2 H s - 19 0.664498 3 H s 21 0.652817 4 H s - 23 0.349704 5 H s 2 -0.308393 1 N s - 16 0.150086 2 H s + 3 -0.432383 1 N px 7 -0.275732 1 N px + 5 -0.258582 1 N pz 20 0.247796 4 H s + 9 -0.165208 1 N pz 16 -0.151321 2 H s - Vector 7 Occ=0.000000E+00 E=-2.034976E-01 - MO Center= -7.3E-01, 3.4E+00, 1.8E+00, r^2= 2.3E+00 + Vector 6 Occ=0.000000D+00 E=-2.633138D-01 + MO Center= -2.6D-01, 3.3D+00, 1.9D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.153115 4 H s 7 -0.673385 1 N px - 17 0.573791 2 H s 19 0.563659 3 H s - 3 -0.422000 1 N px 9 -0.351008 1 N pz - 20 -0.261587 4 H s 5 -0.217766 1 N pz + 6 -1.375384 1 N s 21 0.669051 4 H s + 17 0.649899 2 H s 19 0.640969 3 H s + 23 0.405027 5 H s 2 -0.312053 1 N s - Vector 8 Occ=0.000000E+00 E=-1.998647E-01 - MO Center= 1.8E-01, 3.4E+00, 2.2E+00, r^2= 2.3E+00 + Vector 7 Occ=0.000000D+00 E=-2.025605D-01 + MO Center= -7.3D-01, 3.3D+00, 1.9D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.016429 3 H s 17 0.991495 2 H s - 8 0.626934 1 N py 4 0.389130 1 N py - 9 -0.384024 1 N pz 7 0.239026 1 N px - 5 -0.238889 1 N pz 18 -0.223921 3 H s - 16 0.219873 2 H s + 21 -1.120904 4 H s 17 0.733688 2 H s + 7 -0.629761 1 N px 19 0.415346 3 H s + 9 -0.397252 1 N pz 3 -0.395787 1 N px + 20 -0.256787 4 H s 5 -0.249628 1 N pz + 16 0.165869 2 H s 8 0.153419 1 N py - Vector 9 Occ=0.000000E+00 E=-1.426060E-01 - MO Center= 1.8E-01, 2.6E+00, 9.8E-01, r^2= 1.8E+00 + Vector 8 Occ=0.000000D+00 E=-1.998279D-01 + MO Center= 2.1D-01, 3.5D+00, 2.1D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.716900 5 H s 9 0.632358 1 N pz - 6 -0.603320 1 N s 8 0.497029 1 N py - 5 0.326285 1 N pz 21 -0.304261 4 H s - 7 -0.302636 1 N px 17 -0.284609 2 H s - 4 0.257362 1 N py 19 -0.254289 3 H s + 19 1.085806 3 H s 17 -0.891082 2 H s + 8 -0.602937 1 N py 4 -0.375726 1 N py + 7 -0.349281 1 N px 9 0.321328 1 N pz + 18 0.242301 3 H s 3 -0.217663 1 N px + 5 0.200250 1 N pz 16 -0.200142 2 H s - Vector 10 Occ=0.000000E+00 E= 3.101206E-01 - MO Center= -2.3E-01, 3.3E+00, 1.9E+00, r^2= 1.6E+00 + Vector 9 Occ=0.000000D+00 E=-1.583429D-01 + MO Center= 1.8D-01, 2.6D+00, 1.0D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.964001 1 N pz 8 0.800242 1 N py - 22 0.682317 5 H s 5 -0.394242 1 N pz - 4 -0.333688 1 N py 18 -0.327510 3 H s - 7 -0.311337 1 N px 6 -0.295473 1 N s - 16 -0.251433 2 H s 14 0.225792 1 N dyz + 23 1.576047 5 H s 9 0.622848 1 N pz + 8 0.490210 1 N py 6 -0.446374 1 N s + 5 0.340954 1 N pz 19 -0.323059 3 H s + 17 -0.309977 2 H s 21 -0.286225 4 H s + 4 0.268363 1 N py 7 -0.267597 1 N px - Vector 11 Occ=0.000000E+00 E= 3.460558E-01 - MO Center= -5.6E-02, 3.1E+00, 1.8E+00, r^2= 1.8E+00 + Vector 10 Occ=0.000000D+00 E= 3.247758D-01 + MO Center= -2.1D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.070397 1 N px 20 0.699435 4 H s - 3 -0.539853 1 N px 9 0.368671 1 N pz - 18 -0.332871 3 H s 16 -0.300094 2 H s - 5 -0.210002 1 N pz 11 -0.195848 1 N dxy - 10 0.167432 1 N dxx 21 -0.158213 4 H s + 9 0.941520 1 N pz 8 0.739953 1 N py + 22 0.711560 5 H s 7 -0.415277 1 N px + 5 -0.402600 1 N pz 4 -0.316350 1 N py + 18 -0.243715 3 H s 14 0.243547 1 N dyz + 16 -0.241815 2 H s 20 -0.236806 4 H s - Vector 12 Occ=0.000000E+00 E= 3.552611E-01 - MO Center= -2.2E-01, 3.1E+00, 1.7E+00, r^2= 1.7E+00 + Vector 11 Occ=0.000000D+00 E= 3.499429D-01 + MO Center= -1.0D-01, 3.1D+00, 1.8D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.895946 1 N py 9 0.675685 1 N pz - 16 -0.636789 2 H s 18 0.551850 3 H s - 4 0.449252 1 N py 7 -0.355290 1 N px - 5 -0.325241 1 N pz 14 0.196619 1 N dyz - 11 0.176266 1 N dxy 3 0.170538 1 N px + 7 1.073595 1 N px 20 0.603182 4 H s + 18 -0.577445 3 H s 3 -0.547665 1 N px + 8 0.356148 1 N py 11 -0.266413 1 N dxy + 9 0.199627 1 N pz 4 -0.177210 1 N py - Vector 13 Occ=0.000000E+00 E= 4.652723E-01 - MO Center= -3.5E-01, 3.4E+00, 2.0E+00, r^2= 2.5E+00 + Vector 12 Occ=0.000000D+00 E= 3.500184D-01 + MO Center= -1.5D-01, 3.2D+00, 1.7D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.138919 1 N s 21 -0.883020 4 H s - 17 -0.862335 2 H s 19 -0.729957 3 H s - 9 0.631988 1 N pz 20 0.620208 4 H s - 2 -0.607905 1 N s 16 0.582353 2 H s - 18 0.558802 3 H s 23 0.474281 5 H s + 8 -0.868963 1 N py 9 0.744185 1 N pz + 16 -0.682586 2 H s 4 0.439129 1 N py + 5 -0.377746 1 N pz 18 0.370423 3 H s + 20 0.310171 4 H s 14 0.192253 1 N dyz + 15 -0.162944 1 N dzz - Vector 14 Occ=0.000000E+00 E= 4.717676E-01 - MO Center= -6.1E-01, 3.1E+00, 2.1E+00, r^2= 2.4E+00 + Vector 13 Occ=0.000000D+00 E= 4.628355D-01 + MO Center= -5.1D-01, 3.4D+00, 1.9D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.344548 4 H s 17 1.273408 2 H s - 7 -0.862028 1 N px 9 -0.836009 1 N pz - 20 0.541456 4 H s 8 0.539539 1 N py - 3 0.527486 1 N px 16 -0.523897 2 H s - 5 0.510029 1 N pz 4 -0.328926 1 N py + 6 -1.185866 1 N s 21 1.041618 4 H s + 17 0.731632 2 H s 20 -0.699387 4 H s + 19 0.621949 3 H s 2 0.609340 1 N s + 16 -0.565413 2 H s 18 -0.517613 3 H s + 9 -0.443494 1 N pz 7 0.427930 1 N px - Vector 15 Occ=0.000000E+00 E= 4.724156E-01 - MO Center= 1.5E-01, 3.7E+00, 1.9E+00, r^2= 2.4E+00 + Vector 14 Occ=0.000000D+00 E= 4.719258D-01 + MO Center= -5.2D-01, 3.2D+00, 2.0D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.561544 3 H s 8 0.948857 1 N py - 7 0.868647 1 N px 17 0.779247 2 H s - 18 0.647644 3 H s 21 0.620827 4 H s - 4 -0.576895 1 N py 3 -0.531983 1 N px - 16 -0.308109 2 H s 9 -0.294618 1 N pz + 21 -1.335499 4 H s 17 1.142294 2 H s + 7 -0.992874 1 N px 9 -0.799243 1 N pz + 3 0.609370 1 N px 19 0.553516 3 H s + 16 -0.508445 2 H s 20 0.505019 4 H s + 5 0.484199 1 N pz 18 -0.267081 3 H s - Vector 16 Occ=0.000000E+00 E= 5.637487E-01 - MO Center= 1.4E-01, 2.7E+00, 1.1E+00, r^2= 1.4E+00 + Vector 15 Occ=0.000000D+00 E= 4.737034D-01 + MO Center= 2.1D-01, 3.6D+00, 2.0D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -1.740887 5 H s 22 0.909177 5 H s - 6 0.847183 1 N s 9 -0.781223 1 N pz - 8 -0.641355 1 N py 5 0.549410 1 N pz - 4 0.441604 1 N py 2 -0.425763 1 N s - 7 0.369033 1 N px 3 -0.255250 1 N px + 19 1.502306 3 H s 17 -1.051656 2 H s + 8 -1.049681 1 N py 4 0.640537 1 N py + 7 -0.636863 1 N px 18 -0.634713 3 H s + 9 0.462775 1 N pz 16 0.408286 2 H s + 3 0.390840 1 N px 5 -0.285648 1 N pz + + Vector 16 Occ=0.000000D+00 E= 5.308720D-01 + MO Center= 1.5D-01, 2.7D+00, 1.1D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.747611 5 H s 22 -0.878848 5 H s + 9 0.845673 1 N pz 6 -0.737971 1 N s + 8 0.665429 1 N py 5 -0.557334 1 N pz + 4 -0.438485 1 N py 7 -0.388216 1 N px + 2 0.365784 1 N s 3 0.255208 1 N px center of mass -------------- - x = -0.29728210 y = 6.01764389 z = 3.30743780 + x = -0.03659340 y = 5.57709859 z = 2.75288345 moments of inertia (a.u.) ------------------ - 11.650983252772 -0.228347694290 -0.165383955719 - -0.228347694290 11.910266151578 0.681457459955 - -0.165383955719 0.681457459955 12.168077768566 + 35.842319343893 5.077574436506 6.457005369664 + 5.077574436506 29.908832379716 -11.246511479617 + 6.457005369664 -11.246511479617 24.455178351026 Multipole analysis of the density --------------------------------- @@ -8253,101 +1185,62 @@ QM/MM of Lys monomer - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 - 1 1 0 0 -0.330408 1.488185 1.488185 -3.306777 - 1 0 1 0 6.073040 -30.092442 -30.092442 66.257925 - 1 0 0 1 3.353763 -16.535008 -16.535008 36.423778 + 1 1 0 0 -0.321512 1.441971 1.441971 -3.205455 + 1 0 1 0 6.055436 -30.076670 -30.076670 66.208776 + 1 0 0 1 3.360622 -16.550330 -16.550330 36.461282 - 2 2 0 0 -2.882031 -5.020610 -5.020610 7.159189 - 2 1 1 0 -1.897527 8.896773 8.896773 -19.691072 - 2 1 0 1 -1.037528 4.873792 4.873792 -10.785112 - 2 0 2 0 33.772057 -185.618149 -185.618149 405.008354 - 2 0 1 1 20.029482 -99.345222 -99.345222 218.719926 - 2 0 0 2 8.021826 -59.119222 -59.119222 126.260270 + 2 2 0 0 -2.908837 -5.025197 -5.025197 7.141556 + 2 1 1 0 -1.868983 8.633114 8.633114 -19.135211 + 2 1 0 1 -0.986150 4.719248 4.719248 -10.424647 + 2 0 2 0 33.572804 -185.477761 -185.477761 404.528325 + 2 0 1 1 20.180974 -99.460896 -99.460896 219.102767 + 2 0 0 2 8.114153 -59.293933 -59.293933 126.702020 Parallel integral file used 1 records with 0 large values + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -56.380995 (-.148028E+06 kjoule/mol) - quantum energy adjusted -0.380995 (-.100030E+04 kjoule/mol) - classical energy 0.068088 (0.178764E+03 kjoule/mol) - total qmmm energy -0.312907 (-.821538E+03 kjoule/mol) + quantum energy -56.381980681 (-.148031E+06 kjoule/mol) + quantum energy adjusted -0.381980681 (-.100289E+04 kjoule/mol) + classical energy 0.068215068 (0.179099E+03 kjoule/mol) + total qmmm energy -0.313765613 (-.823792E+03 kjoule/mol) ------------------------------------------------------------------------ - checkgrad 9 0.00468880 0.00468032 0.84718387E-05 0.04915848 0.100000 0.000960 - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.15450000 3.17950000 1.74700000 - 2 H 1.0000 -0.09850000 2.60550000 2.74200000 - 3 H 1.0000 0.49350000 4.12750000 1.81400000 - 4 H 1.0000 -1.24020823 3.47550000 1.53600000 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 10.5230799179 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -3.6409506088 61.3499541959 34.6216698236 - - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces + in mm_write_restart + out mm_write_restart + in task_qmmm_energy + in task_qmmm_energy_sp + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.47343333 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.154 3.179 1.747 7.00 -ATOM 2 H -0.098 2.605 2.742 1.00 -ATOM 3 H 0.493 4.127 1.814 1.00 -ATOM 4 H -1.240 3.475 1.536 1.00 -ATOM 5 H_L 0.182 2.597 1.007 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished + qmmm_energy_gradient doing energy + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + number of active qm atoms 0 + NWChem DFT Module ----------------- @@ -8371,9 +1264,9 @@ ATOM 5 H_L 0.182 2.597 1.007 1.00 Maximum number of iterations: 100 AO basis - number of functions: 23 number of shells: 14 - Convergence on energy requested: 1.00E-06 - Convergence on density requested: 1.00E-05 - Convergence on gradient requested: 5.00E-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -8389,7 +1282,7 @@ ATOM 5 H_L 0.182 2.597 1.007 1.00 --- ---------- --------- --------- --------- N 0.65 49 6.0 434 H 0.35 45 7.0 434 - H_L 0.35 45 6.0 434 + H_L 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 229 Spatial weights used: Erf1 @@ -8399,7 +1292,7 @@ ATOM 5 H_L 0.182 2.597 1.007 1.00 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -8411,211 +1304,218 @@ ATOM 5 H_L 0.182 2.597 1.007 1.00 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00E-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-08 - Spatial weight screening/radius(au): 1.54E+01 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : QM/MM of Lys monomer - Time prior to 1st pass: 91.0 + Time after variat. SCF: 3.4 + Time prior to 1st pass: 3.4 - #quartets = 5.565E+03 #integrals = 3.621E+04 #direct = 0.0% #cached =100.0% + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% Integral file = ./lys.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 35198 + Max. records in memory = 3 Max. records in file = ****** No. of bits per label = 8 No. of bits per value = 64 Grid_pts file = ./lys.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 37 Max. recs in file = 187715 + Max. records in memory = 37 Max. recs in file = 47642387 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.10 32097731 - Stack Space remaining (MW): 32.76 32763015 + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.3815446185 -7.15E+01 9.92E-04 5.69E-04 93.0 - d= 0,ls=0.0,diis 2 -56.3816504392 -1.06E-04 2.19E-04 3.48E-05 93.5 - d= 0,ls=0.0,diis 3 -56.3816529542 -2.51E-06 1.01E-04 1.72E-05 94.1 - d= 0,ls=0.0,diis 4 -56.3816544041 -1.45E-06 3.55E-05 3.62E-06 94.7 - d= 0,ls=0.0,diis 5 -56.3816547945 -3.90E-07 8.05E-07 5.76E-10 95.3 + d= 0,ls=0.0,diis 1 -56.3823155564 -7.13D+01 5.56D-04 1.55D-04 4.0 + d= 0,ls=0.0,diis 2 -56.3823489222 -3.34D-05 6.60D-05 2.22D-06 4.1 + d= 0,ls=0.0,diis 3 -56.3823491438 -2.22D-07 3.06D-05 1.05D-06 4.3 + d= 0,ls=0.0,diis 4 -56.3823492203 -7.64D-08 1.24D-05 4.42D-07 4.5 + d= 0,ls=0.0,diis 5 -56.3823492662 -4.59D-08 1.49D-06 1.99D-09 4.6 - Total DFT energy = -56.381654794481 - One electron energy = -102.758258330041 - Coulomb energy = 38.735664650022 - Exchange-Corr. energy = -7.488932436234 - Nuclear repulsion energy = 15.129871321772 + Total DFT energy = -56.382349266176 + One electron energy = -102.432615234004 + Coulomb energy = 38.581827894363 + Exchange-Corr. energy = -7.470140484245 + Nuclear repulsion energy = 14.938578557708 - Numeric. integr. density = 9.999999795918 + Numeric. integr. density = 10.000000624390 - Total iterative time = 4.2s + Total iterative time = 1.3s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 2 Occ=2.000000E+00 E=-1.115620E+00 - MO Center= -1.4E-01, 3.1E+00, 1.7E+00, r^2= 7.2E-01 + Vector 1 Occ=2.000000D+00 E=-1.425080D+01 + MO Center= -1.6D-01, 3.2D+00, 1.7D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.490515 1 N s 2 0.430660 1 N s - 1 -0.208800 1 N s + 1 -0.989984 1 N s - Vector 3 Occ=2.000000E+00 E=-7.521669E-01 - MO Center= -1.1E-01, 3.1E+00, 1.6E+00, r^2= 9.2E-01 + Vector 2 Occ=2.000000D+00 E=-1.107675D+00 + MO Center= -1.5D-01, 3.2D+00, 1.7D+00, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.385757 1 N pz 4 0.307262 1 N py - 22 -0.267000 5 H s 9 0.224398 1 N pz - 3 -0.182476 1 N px 8 0.178825 1 N py + 6 -0.497531 1 N s 2 -0.430429 1 N s + 1 0.208901 1 N s - Vector 4 Occ=2.000000E+00 E=-7.272882E-01 - MO Center= -3.6E-01, 3.2E+00, 1.8E+00, r^2= 1.0E+00 + Vector 3 Occ=2.000000D+00 E=-7.416341D-01 + MO Center= -1.1D-01, 3.1D+00, 1.6D+00, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 -0.413704 1 N px 5 -0.286090 1 N pz - 7 -0.263242 1 N px 20 0.241805 4 H s - 9 -0.182126 1 N pz 16 -0.165554 2 H s + 5 -0.379896 1 N pz 4 -0.299989 1 N py + 22 0.266496 5 H s 9 -0.227320 1 N pz + 3 0.195603 1 N px 8 -0.179536 1 N py - Vector 5 Occ=2.000000E+00 E=-7.264984E-01 - MO Center= -2.7E-02, 3.3E+00, 1.9E+00, r^2= 1.0E+00 + Vector 4 Occ=2.000000D+00 E=-7.255262D-01 + MO Center= -3.6D-01, 3.2D+00, 1.8D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -0.402467 1 N py 8 -0.256812 1 N py - 3 -0.250512 1 N px 18 -0.235067 3 H s - 5 0.202182 1 N pz 16 0.185379 2 H s - 7 -0.159663 1 N px + 3 -0.410481 1 N px 5 -0.293121 1 N pz + 7 -0.261135 1 N px 20 0.239981 4 H s + 9 -0.186094 1 N pz 16 -0.166733 2 H s - Vector 6 Occ=0.000000E+00 E=-2.618576E-01 - MO Center= -2.2E-01, 3.3E+00, 2.0E+00, r^2= 2.9E+00 + Vector 5 Occ=2.000000D+00 E=-7.235536D-01 + MO Center= -2.8D-02, 3.3D+00, 1.9D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -1.373726 1 N s 17 0.673170 2 H s - 19 0.672886 3 H s 21 0.649438 4 H s - 23 0.359617 5 H s 2 -0.308431 1 N s + 4 -0.408494 1 N py 8 -0.260371 1 N py + 3 -0.243227 1 N px 18 -0.236259 3 H s + 5 0.197099 1 N pz 16 0.184900 2 H s + 7 -0.155166 1 N px - Vector 7 Occ=0.000000E+00 E=-2.027067E-01 - MO Center= 1.9E-01, 3.4E+00, 2.2E+00, r^2= 2.3E+00 + Vector 6 Occ=0.000000D+00 E=-2.631046D-01 + MO Center= -2.1D-01, 3.3D+00, 1.9D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.032450 3 H s 17 -0.955745 2 H s - 8 -0.613878 1 N py 4 -0.383864 1 N py - 9 0.352826 1 N pz 7 -0.286522 1 N px - 18 0.234276 3 H s 5 0.220561 1 N pz - 16 -0.216755 2 H s 3 -0.179095 1 N px + 6 1.377711 1 N s 19 -0.666952 3 H s + 17 -0.656045 2 H s 21 -0.636960 4 H s + 23 -0.407827 5 H s 2 0.312304 1 N s - Vector 8 Occ=0.000000E+00 E=-2.010232E-01 - MO Center= -7.6E-01, 3.4E+00, 1.8E+00, r^2= 2.3E+00 + Vector 7 Occ=0.000000D+00 E=-2.019471D-01 + MO Center= 1.9D-01, 3.5D+00, 2.1D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.167231 4 H s 7 0.662106 1 N px - 17 -0.633183 2 H s 19 -0.497129 3 H s - 3 0.411873 1 N px 9 0.376202 1 N pz - 20 0.260618 4 H s 5 0.234025 1 N pz + 19 -1.074745 3 H s 17 0.881420 2 H s + 8 0.601219 1 N py 4 0.377059 1 N py + 7 0.355345 1 N px 9 -0.304950 1 N pz + 18 -0.244765 3 H s 3 0.222838 1 N px + 21 0.210513 4 H s 16 0.199191 2 H s - Vector 9 Occ=0.000000E+00 E=-1.417478E-01 - MO Center= 1.9E-01, 2.6E+00, 9.9E-01, r^2= 1.8E+00 + Vector 8 Occ=0.000000D+00 E=-1.990666D-01 + MO Center= -7.7D-01, 3.3D+00, 1.9D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.716780 5 H s 9 0.636651 1 N pz - 6 -0.591389 1 N s 8 0.503620 1 N py - 5 0.328352 1 N pz 21 -0.298326 4 H s - 7 -0.296070 1 N px 19 -0.284452 3 H s - 17 -0.284095 2 H s 4 0.259855 1 N py + 21 -1.149696 4 H s 17 0.740682 2 H s + 7 -0.625052 1 N px 9 -0.419879 1 N pz + 3 -0.388511 1 N px 19 0.381874 3 H s + 5 -0.261005 1 N pz 20 -0.254595 4 H s + 16 0.166384 2 H s 8 0.156830 1 N py - Vector 10 Occ=0.000000E+00 E= 3.135070E-01 - MO Center= -2.3E-01, 3.3E+00, 1.9E+00, r^2= 1.6E+00 + Vector 9 Occ=0.000000D+00 E=-1.595904D-01 + MO Center= 1.6D-01, 2.6D+00, 1.0D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.974140 1 N pz 8 -0.768951 1 N py - 22 -0.700611 5 H s 7 0.460063 1 N px - 5 0.388071 1 N pz 4 0.305780 1 N py - 6 0.293339 1 N s 20 0.252565 4 H s - 16 0.241752 2 H s 18 0.238247 3 H s + 23 1.567561 5 H s 9 0.612739 1 N pz + 8 0.482387 1 N py 6 -0.436569 1 N s + 5 0.336784 1 N pz 21 -0.330987 4 H s + 17 -0.302524 2 H s 7 -0.296566 1 N px + 19 -0.289020 3 H s 4 0.265155 1 N py - Vector 11 Occ=0.000000E+00 E= 3.474645E-01 - MO Center= -8.5E-02, 3.1E+00, 1.8E+00, r^2= 1.8E+00 + Vector 10 Occ=0.000000D+00 E= 3.244066D-01 + MO Center= -2.2D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.059591 1 N px 20 0.671029 4 H s - 3 -0.535180 1 N px 18 -0.441300 3 H s - 9 0.431964 1 N pz 16 -0.239133 2 H s - 11 -0.237834 1 N dxy 5 -0.216967 1 N pz - 10 0.150943 1 N dxx + 9 -0.928056 1 N pz 8 -0.729371 1 N py + 22 -0.708526 5 H s 7 0.436667 1 N px + 5 0.400917 1 N pz 4 0.315015 1 N py + 20 0.248998 4 H s 16 0.243621 2 H s + 14 -0.242329 1 N dyz 18 0.240144 3 H s - Vector 12 Occ=0.000000E+00 E= 3.487785E-01 - MO Center= -1.9E-01, 3.2E+00, 1.7E+00, r^2= 1.8E+00 + Vector 11 Occ=0.000000D+00 E= 3.498255D-01 + MO Center= -8.8D-02, 3.1D+00, 1.7D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.929065 1 N py 9 -0.645810 1 N pz - 16 0.643098 2 H s 18 -0.524901 3 H s - 4 -0.471142 1 N py 5 0.327792 1 N pz - 14 -0.192906 1 N dyz 7 0.180597 1 N px - 15 0.155991 1 N dzz + 7 -1.042682 1 N px 20 -0.685512 4 H s + 3 0.523986 1 N px 9 -0.505316 1 N pz + 18 0.368053 3 H s 16 0.306931 2 H s + 5 0.254103 1 N pz 11 0.217103 1 N dxy + 10 -0.160358 1 N dxx - Vector 13 Occ=0.000000E+00 E= 4.649312E-01 - MO Center= -1.1E-01, 3.4E+00, 2.1E+00, r^2= 2.5E+00 + Vector 12 Occ=0.000000D+00 E= 3.499958D-01 + MO Center= -2.0D-01, 3.2D+00, 1.7D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.141562 1 N s 19 -0.934175 3 H s - 17 -0.915394 2 H s 9 0.658493 1 N pz - 18 0.636364 3 H s 16 0.627011 2 H s - 2 -0.605138 1 N s 21 -0.599374 4 H s - 20 0.500824 4 H s 23 0.448395 5 H s + 8 -0.934998 1 N py 16 -0.609216 2 H s + 9 0.592777 1 N pz 18 0.571279 3 H s + 4 0.476594 1 N py 7 -0.305029 1 N px + 5 -0.300823 1 N pz 14 0.185933 1 N dyz + 11 0.175459 1 N dxy 3 0.157171 1 N px - Vector 14 Occ=0.000000E+00 E= 4.717048E-01 - MO Center= 1.4E-01, 3.3E+00, 2.2E+00, r^2= 2.4E+00 + Vector 13 Occ=0.000000D+00 E= 4.635856D-01 + MO Center= -6.2D-02, 3.5D+00, 2.1D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.312403 3 H s 17 1.309548 2 H s - 8 1.062994 1 N py 9 -0.649618 1 N pz - 4 -0.649288 1 N py 16 -0.534837 2 H s - 18 0.531015 3 H s 7 0.432176 1 N px - 5 0.396191 1 N pz 3 -0.263756 1 N px + 6 1.186568 1 N s 19 -1.006070 3 H s + 17 -0.817164 2 H s 18 0.682653 3 H s + 2 -0.610150 1 N s 16 0.601545 2 H s + 21 -0.571211 4 H s 9 0.554866 1 N pz + 20 0.495087 4 H s 8 0.465482 1 N py - Vector 15 Occ=0.000000E+00 E= 4.733770E-01 - MO Center= -8.3E-01, 3.4E+00, 1.7E+00, r^2= 2.2E+00 + Vector 14 Occ=0.000000D+00 E= 4.722023D-01 + MO Center= 1.1D-01, 3.3D+00, 2.2D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.619998 4 H s 7 1.192822 1 N px - 3 -0.726326 1 N px 20 -0.693690 4 H s - 17 -0.648848 2 H s 19 -0.615235 3 H s - 9 0.520121 1 N pz 5 -0.324287 1 N pz - 16 0.226479 2 H s 18 0.212483 3 H s + 19 1.306963 3 H s 17 -1.285581 2 H s + 8 -1.005117 1 N py 9 0.622450 1 N pz + 4 0.617151 1 N py 7 -0.559288 1 N px + 16 0.550818 2 H s 18 -0.509965 3 H s + 5 -0.377893 1 N pz 3 0.340804 1 N px - Vector 16 Occ=0.000000E+00 E= 5.635666E-01 - MO Center= 1.3E-01, 2.7E+00, 1.1E+00, r^2= 1.4E+00 + Vector 15 Occ=0.000000D+00 E= 4.744189D-01 + MO Center= -8.4D-01, 3.3D+00, 1.7D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.745343 5 H s 22 -0.903931 5 H s - 6 -0.829677 1 N s 9 0.810420 1 N pz - 8 0.638778 1 N py 5 -0.558868 1 N pz - 4 -0.439568 1 N py 2 0.418742 1 N s - 7 -0.368235 1 N px 3 0.252658 1 N px + 21 1.603475 4 H s 7 1.131061 1 N px + 17 -0.790735 2 H s 20 -0.692910 4 H s + 3 -0.690360 1 N px 9 0.594930 1 N pz + 19 -0.469928 3 H s 5 -0.368774 1 N pz + 16 0.283644 2 H s 8 -0.275235 1 N py + + Vector 16 Occ=0.000000D+00 E= 5.291054D-01 + MO Center= 1.5D-01, 2.7D+00, 1.1D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.747051 5 H s 22 0.878858 5 H s + 9 -0.845700 1 N pz 6 0.738633 1 N s + 8 -0.665449 1 N py 5 0.556876 1 N pz + 4 0.438125 1 N py 7 0.380955 1 N px + 2 -0.365893 1 N s 3 -0.251333 1 N px center of mass -------------- - x = -0.29672327 y = 6.01764389 z = 3.31302616 + x = -0.04864794 y = 5.57709859 z = 2.75288345 moments of inertia (a.u.) ------------------ - 11.664635443914 -0.233891727225 -0.285196323101 - -0.233891727225 11.882564239623 0.501842879668 - -0.285196323101 0.501842879668 12.126723665468 + 35.842319343893 5.148196323667 6.546827188777 + 5.148196323667 29.990498455538 -11.246511479617 + 6.546827188777 -11.246511479617 24.536844426847 Multipole analysis of the density --------------------------------- @@ -8624,100 +1524,63 @@ QM/MM of Lys monomer - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 - 1 1 0 0 -0.326127 1.485325 1.485325 -3.296777 - 1 0 1 0 6.074713 -30.091606 -30.091606 66.257925 - 1 0 0 1 3.385689 -16.569044 -16.569044 36.523778 + 1 1 0 0 -0.316256 1.517509 1.517509 -3.351275 + 1 0 1 0 6.055400 -30.076688 -30.076688 66.208776 + 1 0 0 1 3.360576 -16.550353 -16.550353 36.461282 - 2 2 0 0 -2.899903 -5.006059 -5.006059 7.112216 - 2 1 1 0 -1.871100 8.877148 8.877148 -19.625395 - 2 1 0 1 -0.969401 4.846713 4.846713 -10.662827 - 2 0 2 0 33.793447 -185.607454 -185.607454 405.008354 - 2 0 1 1 20.329375 -99.585268 -99.585268 219.499911 - 2 0 0 2 8.239051 -59.348406 -59.348406 126.935863 + 2 2 0 0 -2.908630 -5.063799 -5.063799 7.218969 + 2 1 1 0 -1.838342 9.083160 9.083160 -20.004663 + 2 1 0 1 -0.961529 4.968007 4.968007 -10.897543 + 2 0 2 0 33.568351 -185.479987 -185.479987 404.528325 + 2 0 1 1 20.178705 -99.462031 -99.462031 219.102767 + 2 0 0 2 8.112772 -59.294624 -59.294624 126.702020 Parallel integral file used 1 records with 0 large values + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -56.381655 (-.148030E+06 kjoule/mol) - quantum energy adjusted -0.381655 (-.100203E+04 kjoule/mol) - classical energy 0.068057 (0.178682E+03 kjoule/mol) - total qmmm energy -0.313598 (-.823352E+03 kjoule/mol) + quantum energy -56.382349266 (-.148032E+06 kjoule/mol) + quantum energy adjusted -0.382349266 (-.100386E+04 kjoule/mol) + classical energy 0.068103170 (0.178805E+03 kjoule/mol) + total qmmm energy -0.314246096 (-.825053E+03 kjoule/mol) ------------------------------------------------------------------------ - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.15450000 3.17950000 1.74700000 - 2 H 1.0000 -0.09850000 2.60550000 2.74200000 - 3 H 1.0000 0.49350000 4.12750000 1.81400000 - 4 H 1.0000 -1.25079177 3.47550000 1.53600000 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 10.4925133544 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -3.6609506083 61.3499541959 34.6216698236 - - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces + in mm_write_restart + out mm_write_restart + checkgrad 1 0.02403560 0.02402415 0.11445212E-04 0.25970925 0.010000 0.000266 + in task_qmmm_energy + in task_qmmm_energy_sp + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.47343333 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.154 3.179 1.747 7.00 -ATOM 2 H -0.098 2.605 2.742 1.00 -ATOM 3 H 0.493 4.127 1.814 1.00 -ATOM 4 H -1.251 3.475 1.536 1.00 -ATOM 5 H_L 0.182 2.597 1.007 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished + qmmm_energy_gradient doing energy + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + number of active qm atoms 0 + NWChem DFT Module ----------------- @@ -8741,9 +1604,9 @@ ATOM 5 H_L 0.182 2.597 1.007 1.00 Maximum number of iterations: 100 AO basis - number of functions: 23 number of shells: 14 - Convergence on energy requested: 1.00E-06 - Convergence on density requested: 1.00E-05 - Convergence on gradient requested: 5.00E-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -8759,7 +1622,7 @@ ATOM 5 H_L 0.182 2.597 1.007 1.00 --- ---------- --------- --------- --------- N 0.65 49 6.0 434 H 0.35 45 7.0 434 - H_L 0.35 45 6.0 434 + H_L 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 229 Spatial weights used: Erf1 @@ -8769,7 +1632,7 @@ ATOM 5 H_L 0.182 2.597 1.007 1.00 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -8781,210 +1644,216 @@ ATOM 5 H_L 0.182 2.597 1.007 1.00 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00E-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-08 - Spatial weight screening/radius(au): 1.55E+01 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : QM/MM of Lys monomer - Time prior to 1st pass: 95.4 + Time after variat. SCF: 4.7 + Time prior to 1st pass: 4.7 - #quartets = 5.565E+03 #integrals = 3.621E+04 #direct = 0.0% #cached =100.0% + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% Integral file = ./lys.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 35198 + Max. records in memory = 3 Max. records in file = ****** No. of bits per label = 8 No. of bits per value = 64 Grid_pts file = ./lys.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 37 Max. recs in file = 187715 + Max. records in memory = 37 Max. recs in file = 47642691 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.10 32097731 - Stack Space remaining (MW): 32.76 32763015 + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.3804784618 -7.15E+01 4.34E-04 9.21E-05 97.3 - d= 0,ls=0.0,diis 2 -56.3804848136 -6.35E-06 2.33E-04 8.62E-05 97.9 - d= 0,ls=0.0,diis 3 -56.3804919092 -7.10E-06 7.88E-05 1.80E-05 98.5 - d= 0,ls=0.0,diis 4 -56.3804937625 -1.85E-06 9.80E-06 1.59E-07 99.0 - d= 0,ls=0.0,diis 5 -56.3804937811 -1.86E-08 1.22E-06 9.17E-10 99.6 + d= 0,ls=0.0,diis 1 -56.3824677346 -7.13D+01 3.96D-04 7.82D-05 5.3 + d= 0,ls=0.0,diis 2 -56.3824846659 -1.69D-05 4.36D-05 1.02D-06 5.4 + d= 0,ls=0.0,diis 3 -56.3824848027 -1.37D-07 1.60D-05 1.69D-07 5.6 + d= 0,ls=0.0,diis 4 -56.3824848124 -9.75D-09 6.93D-06 1.38D-07 5.8 - Total DFT energy = -56.380493781099 - One electron energy = -102.702228263633 - Coulomb energy = 38.709755693426 - Exchange-Corr. energy = -7.485853869305 - Nuclear repulsion energy = 15.097832658412 + Total DFT energy = -56.382484812444 + One electron energy = -102.434713533832 + Coulomb energy = 38.583297577038 + Exchange-Corr. energy = -7.470296352094 + Nuclear repulsion energy = 14.939227496445 - Numeric. integr. density = 10.000000483524 + Numeric. integr. density = 10.000000477303 - Total iterative time = 4.2s + Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 2 Occ=2.000000E+00 E=-1.114432E+00 - MO Center= -1.3E-01, 3.1E+00, 1.7E+00, r^2= 7.2E-01 + Vector 1 Occ=2.000000D+00 E=-1.425079D+01 + MO Center= -1.5D-01, 3.2D+00, 1.7D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.491284 1 N s 2 -0.430631 1 N s - 1 0.208830 1 N s + 1 -0.989984 1 N s - Vector 3 Occ=2.000000E+00 E=-7.514657E-01 - MO Center= -1.0E-01, 3.1E+00, 1.6E+00, r^2= 9.2E-01 + Vector 2 Occ=2.000000D+00 E=-1.107690D+00 + MO Center= -1.4D-01, 3.2D+00, 1.7D+00, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -0.392277 1 N pz 4 -0.304577 1 N py - 22 0.266818 5 H s 9 -0.228293 1 N pz - 8 -0.177170 1 N py 3 0.172251 1 N px + 6 0.497535 1 N s 2 0.430416 1 N s + 1 -0.208893 1 N s - Vector 4 Occ=2.000000E+00 E=-7.260783E-01 - MO Center= -2.8E-02, 3.3E+00, 1.9E+00, r^2= 1.0E+00 + Vector 3 Occ=2.000000D+00 E=-7.413191D-01 + MO Center= -9.0D-02, 3.1D+00, 1.6D+00, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -0.411085 1 N py 8 -0.262080 1 N py - 18 -0.227646 3 H s 5 0.225048 1 N pz - 3 -0.214139 1 N px 16 0.198598 2 H s + 5 0.377220 1 N pz 4 0.317859 1 N py + 22 -0.266581 5 H s 9 0.225777 1 N pz + 8 0.190595 1 N py 3 -0.171003 1 N px - Vector 5 Occ=2.000000E+00 E=-7.253124E-01 - MO Center= -3.7E-01, 3.2E+00, 1.8E+00, r^2= 1.0E+00 + Vector 4 Occ=2.000000D+00 E=-7.255579D-01 + MO Center= -1.6D-01, 3.4D+00, 1.7D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 -0.436887 1 N px 7 -0.279233 1 N px - 5 -0.258740 1 N pz 20 0.246884 4 H s - 9 -0.165325 1 N pz + 3 0.450730 1 N px 7 0.286524 1 N px + 4 0.248630 1 N py 18 0.234443 3 H s + 20 -0.185857 4 H s 8 0.158257 1 N py - Vector 6 Occ=0.000000E+00 E=-2.629166E-01 - MO Center= -2.7E-01, 3.3E+00, 1.9E+00, r^2= 2.9E+00 + Vector 5 Occ=2.000000D+00 E=-7.239175D-01 + MO Center= -2.3D-01, 3.1D+00, 1.9D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.365307 1 N s 21 -0.677974 4 H s - 19 -0.656748 3 H s 17 -0.654967 2 H s - 23 -0.355225 5 H s 2 0.308294 1 N s + 5 -0.355955 1 N pz 4 0.323650 1 N py + 16 -0.244712 2 H s 9 -0.226673 1 N pz + 8 0.206468 1 N py 3 -0.182871 1 N px + 20 0.164221 4 H s - Vector 7 Occ=0.000000E+00 E=-2.038863E-01 - MO Center= -7.1E-01, 3.4E+00, 1.8E+00, r^2= 2.3E+00 + Vector 6 Occ=0.000000D+00 E=-2.630194D-01 + MO Center= -2.3D-01, 3.3D+00, 1.9D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.132146 4 H s 7 0.670005 1 N px - 17 -0.604790 2 H s 19 -0.562322 3 H s - 3 0.420975 1 N px 9 0.354045 1 N pz - 20 0.260277 4 H s 5 0.222435 1 N pz + 6 -1.378736 1 N s 17 0.666777 2 H s + 21 0.651309 4 H s 19 0.642024 3 H s + 23 0.408960 5 H s 2 -0.312423 1 N s - Vector 8 Occ=0.000000E+00 E=-2.023296E-01 - MO Center= 1.8E-01, 3.4E+00, 2.2E+00, r^2= 2.3E+00 + Vector 7 Occ=0.000000D+00 E=-2.014341D-01 + MO Center= -3.9D-01, 3.0D+00, 2.3D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.008211 3 H s 17 0.984628 2 H s - 8 0.617980 1 N py 4 0.386431 1 N py - 9 -0.369761 1 N pz 7 0.254864 1 N px - 5 -0.231271 1 N pz 18 -0.228501 3 H s - 16 0.222971 2 H s 3 0.159428 1 N px + 17 -1.116510 2 H s 21 0.779563 4 H s + 9 0.518053 1 N pz 8 -0.488891 1 N py + 19 0.359256 3 H s 5 0.324363 1 N pz + 4 -0.306082 1 N py 7 0.274350 1 N px + 16 -0.253679 2 H s 20 0.175210 4 H s - Vector 9 Occ=0.000000E+00 E=-1.415946E-01 - MO Center= 1.9E-01, 2.6E+00, 9.9E-01, r^2= 1.8E+00 + Vector 8 Occ=0.000000D+00 E=-1.990807D-01 + MO Center= -1.5D-01, 3.8D+00, 1.7D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.717696 5 H s 9 0.641218 1 N pz - 6 -0.599387 1 N s 8 0.501338 1 N py - 5 0.331085 1 N pz 17 -0.290237 2 H s - 19 -0.288768 3 H s 7 -0.285839 1 N px - 21 -0.277279 4 H s 4 0.258781 1 N py + 19 1.108525 3 H s 21 -0.854632 4 H s + 7 -0.670487 1 N px 3 -0.416751 1 N px + 8 -0.377208 1 N py 18 0.246118 3 H s + 17 -0.239657 2 H s 4 -0.234445 1 N py + 20 -0.191102 4 H s - Vector 10 Occ=0.000000E+00 E= 3.141832E-01 - MO Center= -2.3E-01, 3.3E+00, 1.9E+00, r^2= 1.6E+00 + Vector 9 Occ=0.000000D+00 E=-1.600497D-01 + MO Center= 1.7D-01, 2.6D+00, 1.0D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.984843 1 N pz 8 -0.771359 1 N py - 22 -0.700680 5 H s 7 0.432661 1 N px - 5 0.392448 1 N pz 4 0.307894 1 N py - 6 0.298952 1 N s 18 0.249160 3 H s - 16 0.246618 2 H s 20 0.236709 4 H s + 23 1.564607 5 H s 9 0.609561 1 N pz + 8 0.496295 1 N py 6 -0.433214 1 N s + 5 0.335541 1 N pz 19 -0.324401 3 H s + 21 -0.309428 4 H s 17 -0.289723 2 H s + 7 -0.277104 1 N px 4 0.273032 1 N py - Vector 11 Occ=0.000000E+00 E= 3.490750E-01 - MO Center= -1.9E-01, 3.2E+00, 1.7E+00, r^2= 1.8E+00 + Vector 10 Occ=0.000000D+00 E= 3.242733D-01 + MO Center= -2.2D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.926672 1 N py 9 -0.650457 1 N pz - 16 0.643540 2 H s 18 -0.522876 3 H s - 4 -0.470776 1 N py 5 0.330136 1 N pz - 14 -0.193208 1 N dyz 7 0.175838 1 N px - 15 0.155948 1 N dzz + 9 0.922910 1 N pz 8 0.739719 1 N py + 22 0.707446 5 H s 7 -0.420489 1 N px + 5 -0.400123 1 N pz 4 -0.318489 1 N py + 18 -0.248429 3 H s 20 -0.246302 4 H s + 16 -0.241743 2 H s 14 0.241741 1 N dyz - Vector 12 Occ=0.000000E+00 E= 3.501881E-01 - MO Center= -8.8E-02, 3.1E+00, 1.8E+00, r^2= 1.8E+00 + Vector 11 Occ=0.000000D+00 E= 3.498246D-01 + MO Center= -9.5D-02, 3.1D+00, 1.8D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.067356 1 N px 20 0.675897 4 H s - 3 -0.544658 1 N px 18 -0.439505 3 H s - 9 0.401520 1 N pz 11 -0.236629 1 N dxy - 16 -0.228846 2 H s 5 -0.205977 1 N pz - 21 -0.157609 4 H s 10 0.153108 1 N dxx + 7 -1.090221 1 N px 20 -0.649094 4 H s + 3 0.548646 1 N px 18 0.507211 3 H s + 9 -0.325057 1 N pz 11 0.252496 1 N dxy + 8 -0.216006 1 N py 5 0.165052 1 N pz - Vector 13 Occ=0.000000E+00 E= 4.630529E-01 - MO Center= -4.6E-01, 3.4E+00, 1.9E+00, r^2= 2.5E+00 + Vector 12 Occ=0.000000D+00 E= 3.499478D-01 + MO Center= -1.8D-01, 3.2D+00, 1.7D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.141065 1 N s 21 -1.030905 4 H s - 19 -0.712922 3 H s 17 -0.703809 2 H s - 20 0.675829 4 H s 2 -0.603587 1 N s - 18 0.546003 3 H s 16 0.543400 2 H s - 9 0.484319 1 N pz 8 0.467099 1 N py + 8 0.909095 1 N py 9 -0.705868 1 N pz + 16 0.664100 2 H s 18 -0.461507 3 H s + 4 -0.459982 1 N py 5 0.360012 1 N pz + 20 -0.211798 4 H s 14 -0.196409 1 N dyz + 15 0.158556 1 N dzz - Vector 14 Occ=0.000000E+00 E= 4.707563E-01 - MO Center= -4.8E-01, 3.4E+00, 1.9E+00, r^2= 2.6E+00 + Vector 13 Occ=0.000000D+00 E= 4.639403D-01 + MO Center= -3.0D-01, 3.2D+00, 2.1D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.377356 4 H s 7 1.126968 1 N px - 19 -0.895408 3 H s 17 -0.835656 2 H s - 3 -0.690865 1 N px 9 0.662457 1 N pz - 20 -0.525221 4 H s 18 0.401669 3 H s - 5 -0.397992 1 N pz 16 0.377370 2 H s + 6 -1.190094 1 N s 17 1.014330 2 H s + 21 0.756944 4 H s 16 -0.686260 2 H s + 19 0.629469 3 H s 9 -0.625196 1 N pz + 2 0.612122 1 N s 20 -0.576382 4 H s + 18 -0.520516 3 H s 5 0.349108 1 N pz - Vector 15 Occ=0.000000E+00 E= 4.719654E-01 - MO Center= 1.3E-01, 3.3E+00, 2.2E+00, r^2= 2.4E+00 + Vector 14 Occ=0.000000D+00 E= 4.726341D-01 + MO Center= -4.8D-01, 3.1D+00, 2.1D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.332922 2 H s 19 -1.288381 3 H s - 8 1.066757 1 N py 9 -0.668298 1 N pz - 4 -0.651719 1 N py 16 -0.543818 2 H s - 18 0.522446 3 H s 5 0.407840 1 N pz - 7 0.390723 1 N px 3 -0.238419 1 N px + 17 1.346266 2 H s 21 -1.169821 4 H s + 8 0.855053 1 N py 9 -0.809144 1 N pz + 7 -0.564273 1 N px 4 -0.519929 1 N py + 16 -0.516128 2 H s 20 0.512630 4 H s + 5 0.499131 1 N pz 19 -0.478911 3 H s - Vector 16 Occ=0.000000E+00 E= 5.636281E-01 - MO Center= 1.3E-01, 2.7E+00, 1.1E+00, r^2= 1.4E+00 + Vector 15 Occ=0.000000D+00 E= 4.742614D-01 + MO Center= -2.5D-02, 3.8D+00, 1.8D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -1.745258 5 H s 22 0.903968 5 H s - 6 0.820937 1 N s 9 -0.812520 1 N pz - 8 -0.638231 1 N py 5 0.559653 1 N pz - 4 0.440349 1 N py 2 -0.413177 1 N s - 7 0.369760 1 N px 3 -0.255739 1 N px + 19 -1.525612 3 H s 7 1.096396 1 N px + 21 1.003628 4 H s 8 0.721404 1 N py + 3 -0.672454 1 N px 18 0.645884 3 H s + 4 -0.439458 1 N py 20 -0.386421 4 H s + 17 0.317521 2 H s 11 0.176595 1 N dxy + + Vector 16 Occ=0.000000D+00 E= 5.284664D-01 + MO Center= 1.5D-01, 2.7D+00, 1.1D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.746855 5 H s 22 0.878859 5 H s + 9 -0.845740 1 N pz 6 0.738854 1 N s + 8 -0.661737 1 N py 5 0.556740 1 N pz + 4 0.436105 1 N py 7 0.384730 1 N px + 2 -0.365924 1 N s 3 -0.253151 1 N px center of mass -------------- - x = -0.29784094 y = 6.01764389 z = 3.31302616 + x = -0.04262067 y = 5.58312586 z = 2.75288345 moments of inertia (a.u.) ------------------ - 11.664635443914 -0.222803661354 -0.293468692454 - -0.222803661354 11.965462746637 0.501842879668 - -0.293468692454 0.501842879668 12.209622172482 + 35.913388680875 5.133301899042 6.501916279220 + 5.133301899042 29.949217967806 -11.291422389174 + 6.501916279220 -11.291422389174 24.566633276098 Multipole analysis of the density --------------------------------- @@ -8993,101 +1862,62 @@ QM/MM of Lys monomer - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 - 1 1 0 0 -0.334271 1.491253 1.491253 -3.316777 - 1 0 1 0 6.075177 -30.091374 -30.091374 66.257925 - 1 0 0 1 3.385159 -16.569310 -16.569310 36.523778 + 1 1 0 0 -0.318870 1.479747 1.479747 -3.278365 + 1 0 1 0 6.052787 -30.114450 -30.114450 66.281686 + 1 0 0 1 3.360551 -16.550366 -16.550366 36.461282 - 2 2 0 0 -2.862427 -5.034395 -5.034395 7.206362 - 2 1 1 0 -1.924933 8.915909 8.915909 -19.756750 - 2 1 0 1 -0.992835 4.864022 4.864022 -10.720880 - 2 0 2 0 33.791162 -185.608596 -185.608596 405.008354 - 2 0 1 1 20.328449 -99.585731 -99.585731 219.499911 - 2 0 0 2 8.227235 -59.354314 -59.354314 126.935863 + 2 2 0 0 -2.905787 -5.042670 -5.042670 7.179554 + 2 1 1 0 -1.849344 8.869973 8.869973 -19.589290 + 2 1 0 1 -0.972839 4.844128 4.844128 -10.661095 + 2 0 2 0 33.537226 -185.930630 -185.930630 405.398486 + 2 0 1 1 20.168614 -99.585300 -99.585300 219.339214 + 2 0 0 2 8.110235 -59.295893 -59.295893 126.702020 Parallel integral file used 1 records with 0 large values + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -56.380494 (-.148027E+06 kjoule/mol) - quantum energy adjusted -0.380494 (-.998986E+03 kjoule/mol) - classical energy 0.068247 (0.179182E+03 kjoule/mol) - total qmmm energy -0.312247 (-.819804E+03 kjoule/mol) + quantum energy -56.382484812 (-.148032E+06 kjoule/mol) + quantum energy adjusted -0.382484812 (-.100421E+04 kjoule/mol) + classical energy 0.068020332 (0.178587E+03 kjoule/mol) + total qmmm energy -0.314464481 (-.825626E+03 kjoule/mol) ------------------------------------------------------------------------ - checkgrad 10 -0.06758279 -0.06756962 0.13173449E-04 0.08287560 0.010000 -0.000667 - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.15450000 3.17950000 1.74700000 - 2 H 1.0000 -0.09850000 2.60550000 2.74200000 - 3 H 1.0000 0.49350000 4.12750000 1.81400000 - 4 H 1.0000 -1.24550000 3.48079177 1.53600000 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 10.5038009226 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -3.6509506085 61.3599541957 34.6216698236 - - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces + in mm_write_restart + out mm_write_restart + in task_qmmm_energy + in task_qmmm_energy_sp + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.47343333 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.154 3.179 1.747 7.00 -ATOM 2 H -0.098 2.605 2.742 1.00 -ATOM 3 H 0.493 4.127 1.814 1.00 -ATOM 4 H -1.245 3.481 1.536 1.00 -ATOM 5 H_L 0.182 2.597 1.007 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished + qmmm_energy_gradient doing energy + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + number of active qm atoms 0 + NWChem DFT Module ----------------- @@ -9111,9 +1941,9 @@ ATOM 5 H_L 0.182 2.597 1.007 1.00 Maximum number of iterations: 100 AO basis - number of functions: 23 number of shells: 14 - Convergence on energy requested: 1.00E-06 - Convergence on density requested: 1.00E-05 - Convergence on gradient requested: 5.00E-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -9129,7 +1959,7 @@ ATOM 5 H_L 0.182 2.597 1.007 1.00 --- ---------- --------- --------- --------- N 0.65 49 6.0 434 H 0.35 45 7.0 434 - H_L 0.35 45 6.0 434 + H_L 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 229 Spatial weights used: Erf1 @@ -9139,7 +1969,7 @@ ATOM 5 H_L 0.182 2.597 1.007 1.00 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -9151,209 +1981,218 @@ ATOM 5 H_L 0.182 2.597 1.007 1.00 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00E-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-08 - Spatial weight screening/radius(au): 1.55E+01 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : QM/MM of Lys monomer - Time prior to 1st pass: 99.8 + Time after variat. SCF: 5.8 + Time prior to 1st pass: 5.8 - #quartets = 5.565E+03 #integrals = 3.621E+04 #direct = 0.0% #cached =100.0% + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% Integral file = ./lys.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 35198 + Max. records in memory = 3 Max. records in file = ****** No. of bits per label = 8 No. of bits per value = 64 Grid_pts file = ./lys.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 37 Max. recs in file = 187715 + Max. records in memory = 37 Max. recs in file = 47642296 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.10 32097731 - Stack Space remaining (MW): 32.76 32763015 + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.3809253880 -7.15E+01 1.97E-04 2.01E-05 101.7 - d= 0,ls=0.0,diis 2 -56.3809277839 -2.40E-06 9.74E-05 1.15E-05 102.2 - d= 0,ls=0.0,diis 3 -56.3809284623 -6.78E-07 4.18E-05 5.05E-06 102.8 - d= 0,ls=0.0,diis 4 -56.3809289816 -5.19E-07 5.30E-06 4.74E-08 103.4 + d= 0,ls=0.0,diis 1 -56.3818110184 -7.13D+01 5.47D-04 1.50D-04 6.4 + d= 0,ls=0.0,diis 2 -56.3818430931 -3.21D-05 7.99D-05 2.93D-06 6.6 + d= 0,ls=0.0,diis 3 -56.3818431197 -2.66D-08 4.24D-05 3.66D-06 6.8 + d= 0,ls=0.0,diis 4 -56.3818434899 -3.70D-07 1.07D-05 2.63D-07 6.9 + d= 0,ls=0.0,diis 5 -56.3818435181 -2.82D-08 1.43D-06 1.75D-09 7.1 - Total DFT energy = -56.380928981613 - One electron energy = -102.722700892111 - Coulomb energy = 38.719365271035 - Exchange-Corr. energy = -7.486995127042 - Nuclear repulsion energy = 15.109401766505 + Total DFT energy = -56.381843518111 + One electron energy = -102.427644403791 + Coulomb energy = 38.579640273635 + Exchange-Corr. energy = -7.469920770646 + Nuclear repulsion energy = 14.936081382691 - Numeric. integr. density = 10.000001244081 + Numeric. integr. density = 10.000000498713 - Total iterative time = 3.6s + Total iterative time = 1.3s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 2 Occ=2.000000E+00 E=-1.114853E+00 - MO Center= -1.3E-01, 3.1E+00, 1.7E+00, r^2= 7.2E-01 + Vector 1 Occ=2.000000D+00 E=-1.425079D+01 + MO Center= -1.5D-01, 3.2D+00, 1.7D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.491031 1 N s 2 0.430651 1 N s - 1 -0.208825 1 N s + 1 0.989983 1 N s - Vector 3 Occ=2.000000E+00 E=-7.518670E-01 - MO Center= -1.1E-01, 3.1E+00, 1.6E+00, r^2= 9.2E-01 + Vector 2 Occ=2.000000D+00 E=-1.107605D+00 + MO Center= -1.4D-01, 3.2D+00, 1.7D+00, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -0.387035 1 N pz 4 -0.308207 1 N py - 22 0.266890 5 H s 9 -0.225074 1 N pz - 8 -0.179484 1 N py 3 0.177649 1 N px + 6 0.497519 1 N s 2 0.430472 1 N s + 1 -0.208928 1 N s - Vector 4 Occ=2.000000E+00 E=-7.264543E-01 - MO Center= -1.7E-01, 3.1E+00, 2.0E+00, r^2= 1.0E+00 + Vector 3 Occ=2.000000D+00 E=-7.427613D-01 + MO Center= -9.6D-02, 3.1D+00, 1.6D+00, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -0.372591 1 N py 5 0.342072 1 N pz - 16 0.248215 2 H s 8 -0.237759 1 N py - 9 0.218053 1 N pz + 5 -0.395032 1 N pz 4 -0.290582 1 N py + 22 0.266523 5 H s 9 -0.236260 1 N pz + 3 0.179136 1 N px 8 -0.173499 1 N py - Vector 5 Occ=2.000000E+00 E=-7.256834E-01 - MO Center= -2.2E-01, 3.4E+00, 1.7E+00, r^2= 1.0E+00 + Vector 4 Occ=2.000000D+00 E=-7.246872D-01 + MO Center= -2.5D-01, 3.1D+00, 1.9D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 -0.474983 1 N px 7 -0.303062 1 N px - 18 -0.217631 3 H s 20 0.211165 4 H s - 4 -0.187937 1 N py + 4 0.336470 1 N py 5 -0.336334 1 N pz + 16 -0.239243 2 H s 9 -0.214268 1 N pz + 8 0.214002 1 N py 3 -0.196547 1 N px + 20 0.171492 4 H s - Vector 6 Occ=0.000000E+00 E=-2.624844E-01 - MO Center= -2.5E-01, 3.3E+00, 1.9E+00, r^2= 2.9E+00 + Vector 5 Occ=2.000000D+00 E=-7.229336D-01 + MO Center= -1.5D-01, 3.4D+00, 1.7D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -1.368945 1 N s 21 0.667341 4 H s - 17 0.663365 2 H s 19 0.661355 3 H s - 23 0.357478 5 H s 2 -0.308387 1 N s + 3 0.441659 1 N px 7 0.281841 1 N px + 4 0.264140 1 N py 18 0.238532 3 H s + 20 -0.179496 4 H s 8 0.168428 1 N py - Vector 7 Occ=0.000000E+00 E=-2.030439E-01 - MO Center= -4.9E-01, 3.7E+00, 1.7E+00, r^2= 2.3E+00 + Vector 6 Occ=0.000000D+00 E=-2.633881D-01 + MO Center= -2.3D-01, 3.3D+00, 1.9D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.065720 4 H s 19 0.901757 3 H s - 7 -0.717535 1 N px 3 -0.449401 1 N px - 20 -0.242920 4 H s 18 0.204979 3 H s - 9 -0.186318 1 N pz 8 -0.177589 1 N py - 17 0.173019 2 H s + 6 1.374589 1 N s 19 -0.666243 3 H s + 21 -0.653602 4 H s 17 -0.640085 2 H s + 23 -0.404059 5 H s 2 0.311971 1 N s - Vector 8 Occ=0.000000E+00 E=-2.023710E-01 - MO Center= -5.5E-02, 3.1E+00, 2.3E+00, r^2= 2.3E+00 + Vector 7 Occ=0.000000D+00 E=-2.026910D-01 + MO Center= -1.6D-01, 3.8D+00, 1.7D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.138689 2 H s 19 -0.716456 3 H s - 8 0.594797 1 N py 9 -0.479348 1 N pz - 21 -0.420920 4 H s 4 0.372033 1 N py - 5 -0.299576 1 N pz 16 0.257949 2 H s - 18 -0.162106 3 H s + 19 -1.088507 3 H s 21 0.842815 4 H s + 7 0.654672 1 N px 3 0.411621 1 N px + 8 0.385982 1 N py 17 0.265387 2 H s + 18 -0.249206 3 H s 4 0.242697 1 N py + 20 0.191311 4 H s - Vector 9 Occ=0.000000E+00 E=-1.415923E-01 - MO Center= 1.9E-01, 2.6E+00, 9.9E-01, r^2= 1.8E+00 + Vector 8 Occ=0.000000D+00 E=-2.001996D-01 + MO Center= -4.0D-01, 3.0D+00, 2.3D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.717398 5 H s 9 0.638857 1 N pz - 6 -0.595994 1 N s 8 0.503368 1 N py - 5 0.329551 1 N pz 7 -0.289885 1 N px - 19 -0.287984 3 H s 21 -0.287062 4 H s - 17 -0.286266 2 H s 4 0.259917 1 N py + 17 1.131711 2 H s 21 -0.781726 4 H s + 9 -0.510645 1 N pz 8 0.492169 1 N py + 19 -0.328993 3 H s 5 -0.318588 1 N pz + 4 0.307097 1 N py 7 -0.290112 1 N px + 16 0.252887 2 H s 3 -0.181019 1 N px - Vector 10 Occ=0.000000E+00 E= 3.141474E-01 - MO Center= -2.3E-01, 3.3E+00, 1.9E+00, r^2= 1.6E+00 + Vector 9 Occ=0.000000D+00 E=-1.578887D-01 + MO Center= 1.7D-01, 2.6D+00, 1.0D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.990157 1 N pz 8 -0.764837 1 N py - 22 -0.701481 5 H s 7 0.437079 1 N px - 5 0.395646 1 N pz 4 0.303267 1 N py - 6 0.296696 1 N s 16 0.251081 2 H s - 18 0.243076 3 H s 20 0.235740 4 H s + 23 1.579155 5 H s 9 0.626888 1 N pz + 8 0.476463 1 N py 6 -0.449956 1 N s + 5 0.342662 1 N pz 17 -0.323958 2 H s + 21 -0.304305 4 H s 19 -0.289824 3 H s + 7 -0.284971 1 N px 4 0.260617 1 N py - Vector 11 Occ=0.000000E+00 E= 3.484226E-01 - MO Center= -1.6E-01, 3.1E+00, 1.7E+00, r^2= 1.8E+00 + Vector 10 Occ=0.000000D+00 E= 3.249107D-01 + MO Center= -2.2D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.984283 1 N px 18 -0.653645 3 H s - 8 0.579099 1 N py 3 -0.501760 1 N px - 20 0.497920 4 H s 4 -0.294714 1 N py - 11 -0.278590 1 N dxy 16 0.162809 2 H s + 9 -0.946115 1 N pz 8 -0.730614 1 N py + 22 -0.712672 5 H s 7 0.431064 1 N px + 5 0.402992 1 N pz 4 0.313465 1 N py + 14 -0.243903 1 N dyz 16 0.242892 2 H s + 20 0.239660 4 H s 18 0.235895 3 H s - Vector 12 Occ=0.000000E+00 E= 3.495236E-01 - MO Center= -1.2E-01, 3.2E+00, 1.7E+00, r^2= 1.8E+00 + Vector 11 Occ=0.000000D+00 E= 3.499582D-01 + MO Center= -6.7D-02, 3.2D+00, 1.7D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.756887 1 N pz 8 -0.739410 1 N py - 16 -0.663431 2 H s 20 0.473747 4 H s - 7 0.444030 1 N px 5 -0.385828 1 N pz - 4 0.372811 1 N py 3 -0.224814 1 N px - 18 0.196042 3 H s 14 0.173808 1 N dyz + 7 -0.898867 1 N px 20 -0.660261 4 H s + 9 -0.649919 1 N pz 16 0.477988 2 H s + 3 0.457993 1 N px 5 0.327950 1 N pz + 8 0.308671 1 N py 18 0.186740 3 H s + 10 -0.173020 1 N dxx 11 0.155523 1 N dxy - Vector 13 Occ=0.000000E+00 E= 4.638339E-01 - MO Center= -3.2E-01, 3.4E+00, 2.0E+00, r^2= 2.5E+00 + Vector 12 Occ=0.000000D+00 E= 3.500575D-01 + MO Center= -2.1D-01, 3.1D+00, 1.7D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -1.153369 1 N s 21 0.877230 4 H s - 19 0.805919 3 H s 17 0.788412 2 H s - 20 -0.615613 4 H s 2 0.610174 1 N s - 18 -0.589317 3 H s 16 -0.578206 2 H s - 9 -0.553241 1 N pz 8 -0.462524 1 N py + 8 0.887003 1 N py 18 -0.653378 3 H s + 7 0.594974 1 N px 16 0.492540 2 H s + 4 -0.452246 1 N py 9 -0.418819 1 N pz + 3 -0.305864 1 N px 11 -0.230043 1 N dxy + 5 0.210553 1 N pz 20 0.170982 4 H s - Vector 14 Occ=0.000000E+00 E= 4.715324E-01 - MO Center= -5.9E-01, 3.5E+00, 1.8E+00, r^2= 2.5E+00 + Vector 13 Occ=0.000000D+00 E= 4.626117D-01 + MO Center= -2.0D-01, 3.6D+00, 1.9D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.476765 4 H s 7 1.193018 1 N px - 19 -0.906709 3 H s 3 -0.729197 1 N px - 17 -0.656313 2 H s 20 -0.592215 4 H s - 9 0.556849 1 N pz 18 0.377420 3 H s - 5 -0.338433 1 N pz 16 0.275752 2 H s + 6 1.190063 1 N s 19 -0.991659 3 H s + 21 -0.794434 4 H s 18 0.678893 3 H s + 17 -0.618385 2 H s 2 -0.611340 1 N s + 20 0.594455 4 H s 8 0.546120 1 N py + 16 0.517095 2 H s 9 0.425150 1 N pz - Vector 15 Occ=0.000000E+00 E= 4.718770E-01 - MO Center= 1.0E-01, 3.3E+00, 2.2E+00, r^2= 2.4E+00 + Vector 14 Occ=0.000000D+00 E= 4.717142D-01 + MO Center= -3.1D-01, 3.7D+00, 1.7D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.385356 2 H s 19 -1.224654 3 H s - 8 1.066910 1 N py 9 -0.711427 1 N pz - 4 -0.651782 1 N py 16 -0.566326 2 H s - 18 0.494998 3 H s 5 0.433932 1 N pz - 7 0.306515 1 N px 3 -0.187100 1 N px + 19 -1.334841 3 H s 21 1.231683 4 H s + 7 1.174392 1 N px 3 -0.716950 1 N px + 8 0.572078 1 N py 20 -0.530842 4 H s + 18 0.519743 3 H s 4 -0.352204 1 N py + 17 0.336581 2 H s 11 0.169450 1 N dxy - Vector 16 Occ=0.000000E+00 E= 5.635954E-01 - MO Center= 1.3E-01, 2.7E+00, 1.1E+00, r^2= 1.4E+00 + Vector 15 Occ=0.000000D+00 E= 4.735048D-01 + MO Center= -2.9D-01, 2.9D+00, 2.3D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -1.745579 5 H s 22 0.903590 5 H s - 6 0.822815 1 N s 9 -0.811593 1 N pz - 8 -0.641441 1 N py 5 0.559194 1 N pz - 4 0.441107 1 N py 2 -0.414637 1 N s - 7 0.368410 1 N px 3 -0.254303 1 N px + 17 -1.566526 2 H s 9 0.933882 1 N pz + 21 0.891885 4 H s 8 -0.818934 1 N py + 16 0.669181 2 H s 5 -0.568196 1 N pz + 4 0.503715 1 N py 19 0.416342 3 H s + 7 0.414586 1 N px 20 -0.334649 4 H s + + Vector 16 Occ=0.000000D+00 E= 5.315196D-01 + MO Center= 1.5D-01, 2.7D+00, 1.1D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.747825 5 H s 22 0.878838 5 H s + 9 -0.845703 1 N pz 6 0.737702 1 N s + 8 -0.668974 1 N py 5 0.557538 1 N pz + 4 0.440390 1 N py 7 0.384713 1 N px + 2 -0.365730 1 N s 3 -0.253511 1 N px center of mass -------------- - x = -0.29728210 y = 6.01820272 z = 3.31302616 + x = -0.04262067 y = 5.57107132 z = 2.75288345 moments of inertia (a.u.) ------------------ - 11.675818660195 -0.207623067536 -0.289332507777 - -0.207623067536 11.923918342720 0.505979064344 - -0.289332507777 0.505979064344 12.179260984846 + 35.772144906553 5.092468861131 6.501916279220 + 5.092468861131 29.949217967806 -11.201600570061 + 6.501916279220 -11.201600570061 24.425389501775 Multipole analysis of the density --------------------------------- @@ -9362,100 +2201,63 @@ QM/MM of Lys monomer - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 - 1 1 0 0 -0.330547 1.488115 1.488115 -3.306777 - 1 0 1 0 6.078143 -30.094891 -30.094891 66.267925 - 1 0 0 1 3.385413 -16.569182 -16.569182 36.523778 + 1 1 0 0 -0.318936 1.479715 1.479715 -3.278365 + 1 0 1 0 6.058085 -30.038891 -30.038891 66.135866 + 1 0 0 1 3.360629 -16.550327 -16.550327 36.461282 - 2 2 0 0 -2.882966 -5.021077 -5.021077 7.159189 - 2 1 1 0 -1.912604 8.901002 8.901002 -19.714609 - 2 1 0 1 -0.982459 4.854697 4.854697 -10.691854 - 2 0 2 0 33.835285 -185.652262 -185.652262 405.139809 - 2 0 1 1 20.337183 -99.595877 -99.595877 219.528937 - 2 0 0 2 8.232511 -59.351676 -59.351676 126.935863 + 2 2 0 0 -2.911664 -5.045609 -5.045609 7.179554 + 2 1 1 0 -1.858219 8.846182 8.846182 -19.550584 + 2 1 0 1 -0.974946 4.843075 4.843075 -10.661095 + 2 0 2 0 33.604293 -185.027645 -185.027645 403.659582 + 2 0 1 1 20.191083 -99.337618 -99.337618 218.866319 + 2 0 0 2 8.116488 -59.292766 -59.292766 126.702020 Parallel integral file used 1 records with 0 large values + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -56.380929 (-.148028E+06 kjoule/mol) - quantum energy adjusted -0.380929 (-.100013E+04 kjoule/mol) - classical energy 0.068181 (0.179008E+03 kjoule/mol) - total qmmm energy -0.312748 (-.821121E+03 kjoule/mol) + quantum energy -56.381843518 (-.148031E+06 kjoule/mol) + quantum energy adjusted -0.381843518 (-.100253E+04 kjoule/mol) + classical energy 0.068306507 (0.179339E+03 kjoule/mol) + total qmmm energy -0.313537011 (-.823191E+03 kjoule/mol) ------------------------------------------------------------------------ - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.15450000 3.17950000 1.74700000 - 2 H 1.0000 -0.09850000 2.60550000 2.74200000 - 3 H 1.0000 0.49350000 4.12750000 1.81400000 - 4 H 1.0000 -1.24550000 3.47020823 1.53600000 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 10.5116157122 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -3.6509506085 61.3399541961 34.6216698236 - - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces + in mm_write_restart + out mm_write_restart + checkgrad 2 -0.04638152 -0.04637348 0.80399689E-05 0.31079689 0.010000 -0.000433 + in task_qmmm_energy + in task_qmmm_energy_sp + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.47343333 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.154 3.179 1.747 7.00 -ATOM 2 H -0.098 2.605 2.742 1.00 -ATOM 3 H 0.493 4.127 1.814 1.00 -ATOM 4 H -1.245 3.470 1.536 1.00 -ATOM 5 H_L 0.182 2.597 1.007 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished + qmmm_energy_gradient doing energy + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + number of active qm atoms 0 + NWChem DFT Module ----------------- @@ -9479,9 +2281,9 @@ ATOM 5 H_L 0.182 2.597 1.007 1.00 Maximum number of iterations: 100 AO basis - number of functions: 23 number of shells: 14 - Convergence on energy requested: 1.00E-06 - Convergence on density requested: 1.00E-05 - Convergence on gradient requested: 5.00E-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -9497,7 +2299,7 @@ ATOM 5 H_L 0.182 2.597 1.007 1.00 --- ---------- --------- --------- --------- N 0.65 49 6.0 434 H 0.35 45 7.0 434 - H_L 0.35 45 6.0 434 + H_L 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 229 Spatial weights used: Erf1 @@ -9507,7 +2309,7 @@ ATOM 5 H_L 0.182 2.597 1.007 1.00 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -9519,210 +2321,213 @@ ATOM 5 H_L 0.182 2.597 1.007 1.00 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00E-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-08 - Spatial weight screening/radius(au): 1.54E+01 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : QM/MM of Lys monomer - Time prior to 1st pass: 103.5 + Time after variat. SCF: 7.2 + Time prior to 1st pass: 7.2 - #quartets = 5.565E+03 #integrals = 3.621E+04 #direct = 0.0% #cached =100.0% + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% Integral file = ./lys.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 35198 + Max. records in memory = 3 Max. records in file = ****** No. of bits per label = 8 No. of bits per value = 64 Grid_pts file = ./lys.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 37 Max. recs in file = 187715 + Max. records in memory = 37 Max. recs in file = 47642336 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.10 32097731 - Stack Space remaining (MW): 32.76 32763015 + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.3812252211 -7.15E+01 2.18E-04 2.74E-05 105.4 - d= 0,ls=0.0,diis 2 -56.3812294839 -4.26E-06 9.53E-05 7.68E-06 106.0 - d= 0,ls=0.0,diis 3 -56.3812296402 -1.56E-07 4.77E-05 6.62E-06 106.5 - d= 0,ls=0.0,diis 4 -56.3812303192 -6.79E-07 6.61E-06 8.01E-08 107.1 + d= 0,ls=0.0,diis 1 -56.3825548499 -7.13D+01 3.72D-04 6.97D-05 7.7 + d= 0,ls=0.0,diis 2 -56.3825693577 -1.45D-05 7.01D-05 2.13D-06 7.9 + d= 0,ls=0.0,diis 3 -56.3825692050 1.53D-07 3.88D-05 4.10D-06 8.1 + d= 0,ls=0.0,diis 4 -56.3825696349 -4.30D-07 5.86D-06 5.01D-08 8.3 - Total DFT energy = -56.381230319247 - One electron energy = -102.738136025553 - Coulomb energy = 38.726635740209 - Exchange-Corr. energy = -7.487852254782 - Nuclear repulsion energy = 15.118122220879 + Total DFT energy = -56.382569634908 + One electron energy = -102.435193158998 + Coulomb energy = 38.583272770618 + Exchange-Corr. energy = -7.470290412788 + Nuclear repulsion energy = 14.939641166261 - Numeric. integr. density = 10.000000132202 + Numeric. integr. density = 10.000000410759 - Total iterative time = 3.6s + Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 2 Occ=2.000000E+00 E=-1.115191E+00 - MO Center= -1.4E-01, 3.1E+00, 1.7E+00, r^2= 7.2E-01 + Vector 1 Occ=2.000000D+00 E=-1.425080D+01 + MO Center= -1.5D-01, 3.2D+00, 1.8D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.490779 1 N s 2 -0.430637 1 N s - 1 0.208805 1 N s + 1 -0.989984 1 N s - Vector 3 Occ=2.000000E+00 E=-7.517573E-01 - MO Center= -1.0E-01, 3.1E+00, 1.6E+00, r^2= 9.2E-01 + Vector 2 Occ=2.000000D+00 E=-1.107705D+00 + MO Center= -1.4D-01, 3.2D+00, 1.7D+00, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -0.391237 1 N pz 4 -0.303590 1 N py - 22 0.266944 5 H s 9 -0.227764 1 N pz - 3 0.176765 1 N px 8 -0.176491 1 N py + 6 -0.497537 1 N s 2 -0.430409 1 N s + 1 0.208889 1 N s - Vector 4 Occ=2.000000E+00 E=-7.268430E-01 - MO Center= -2.3E-01, 3.4E+00, 1.7E+00, r^2= 1.0E+00 + Vector 3 Occ=2.000000D+00 E=-7.411237D-01 + MO Center= -9.0D-02, 3.1D+00, 1.6D+00, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 -0.477664 1 N px 7 -0.304508 1 N px - 20 0.215667 4 H s 18 -0.213623 3 H s - 4 -0.176502 1 N py + 5 0.396829 1 N pz 4 0.293231 1 N py + 22 -0.266614 5 H s 9 0.237900 1 N pz + 8 0.175489 1 N py 3 -0.170627 1 N px - Vector 5 Occ=2.000000E+00 E=-7.261910E-01 - MO Center= -1.6E-01, 3.1E+00, 2.0E+00, r^2= 1.0E+00 + Vector 4 Occ=2.000000D+00 E=-7.255922D-01 + MO Center= -1.3D-01, 3.1D+00, 2.0D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.382090 1 N py 5 -0.335030 1 N pz - 16 -0.247163 2 H s 8 0.243577 1 N py - 9 -0.213792 1 N pz + 4 -0.403137 1 N py 5 0.316914 1 N pz + 8 -0.256181 1 N py 16 0.244109 2 H s + 9 0.201782 1 N pz - Vector 6 Occ=0.000000E+00 E=-2.622630E-01 - MO Center= -2.4E-01, 3.3E+00, 1.9E+00, r^2= 2.9E+00 + Vector 5 Occ=2.000000D+00 E=-7.241399D-01 + MO Center= -2.6D-01, 3.4D+00, 1.7D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.370631 1 N s 19 -0.668581 3 H s - 17 -0.665129 2 H s 21 -0.660048 4 H s - 23 -0.357550 5 H s 2 0.308424 1 N s + 3 -0.484383 1 N px 7 -0.308602 1 N px + 20 0.226783 4 H s 18 -0.200565 3 H s - Vector 7 Occ=0.000000E+00 E=-2.026048E-01 - MO Center= 4.6E-02, 3.2E+00, 2.3E+00, r^2= 2.3E+00 + Vector 6 Occ=0.000000D+00 E=-2.629663D-01 + MO Center= -2.4D-01, 3.3D+00, 1.9D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -1.106595 2 H s 19 0.826751 3 H s - 8 -0.613144 1 N py 9 0.450164 1 N pz - 4 -0.383249 1 N py 5 0.281581 1 N pz - 21 0.278823 4 H s 16 -0.250867 2 H s - 18 0.187728 3 H s + 6 1.379395 1 N s 21 -0.660922 4 H s + 19 -0.657483 3 H s 17 -0.641787 2 H s + 23 -0.409712 5 H s 2 0.312502 1 N s - Vector 8 Occ=0.000000E+00 E=-2.019598E-01 - MO Center= -6.0E-01, 3.6E+00, 1.7E+00, r^2= 2.3E+00 + Vector 7 Occ=0.000000D+00 E=-2.011227D-01 + MO Center= -4.4D-01, 3.7D+00, 1.7D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.122812 4 H s 19 -0.797146 3 H s - 7 0.717396 1 N px 3 0.447815 1 N px - 17 -0.313229 2 H s 20 0.253073 4 H s - 9 0.246470 1 N pz 18 -0.180376 3 H s - 5 0.153885 1 N pz + 21 1.043103 4 H s 19 -0.942904 3 H s + 7 0.717220 1 N px 3 0.448594 1 N px + 20 0.235749 4 H s 18 -0.212584 3 H s + 8 0.212460 1 N py 9 0.156467 1 N pz - Vector 9 Occ=0.000000E+00 E=-1.417549E-01 - MO Center= 1.9E-01, 2.6E+00, 9.9E-01, r^2= 1.8E+00 + Vector 8 Occ=0.000000D+00 E=-1.990755D-01 + MO Center= -1.0D-01, 3.0D+00, 2.4D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -1.717171 5 H s 9 -0.639189 1 N pz - 6 0.595095 1 N s 8 -0.501521 1 N py - 5 -0.329983 1 N pz 7 0.291720 1 N px - 17 0.288277 2 H s 21 0.287846 4 H s - 19 0.285353 3 H s 4 -0.258686 1 N py + 17 1.161414 2 H s 19 -0.661189 3 H s + 8 0.591669 1 N py 9 -0.486853 1 N pz + 21 -0.480046 4 H s 4 0.367756 1 N py + 5 -0.302566 1 N pz 16 0.257553 2 H s - Vector 10 Occ=0.000000E+00 E= 3.135395E-01 - MO Center= -2.3E-01, 3.3E+00, 1.9E+00, r^2= 1.6E+00 + Vector 9 Occ=0.000000D+00 E=-1.603487D-01 + MO Center= 1.7D-01, 2.6D+00, 1.0D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.968923 1 N pz 8 -0.775579 1 N py - 22 -0.699760 5 H s 7 0.454793 1 N px - 5 0.384907 1 N pz 4 0.310550 1 N py - 6 0.295748 1 N s 20 0.253124 4 H s - 18 0.244756 3 H s 16 0.237265 2 H s + 23 1.562673 5 H s 9 0.624530 1 N pz + 8 0.476779 1 N py 6 -0.431002 1 N s + 5 0.343941 1 N pz 17 -0.325629 2 H s + 19 -0.301848 3 H s 21 -0.296784 4 H s + 7 -0.276371 1 N px 4 0.262720 1 N py - Vector 11 Occ=0.000000E+00 E= 3.482601E-01 - MO Center= -1.1E-01, 3.2E+00, 1.7E+00, r^2= 1.8E+00 + Vector 10 Occ=0.000000D+00 E= 3.241849D-01 + MO Center= -2.2D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.779933 1 N pz 8 0.655511 1 N py - 16 0.650417 2 H s 7 -0.521468 1 N px - 20 -0.511731 4 H s 5 0.394095 1 N pz - 4 -0.335117 1 N py 3 0.264986 1 N px - 14 -0.172095 1 N dyz 10 -0.162265 1 N dxx + 9 0.934012 1 N pz 8 0.722970 1 N py + 22 0.706751 5 H s 7 -0.418885 1 N px + 5 -0.403663 1 N pz 4 -0.314252 1 N py + 16 -0.249737 2 H s 18 -0.244844 3 H s + 14 0.244296 1 N dyz 20 -0.244253 4 H s - Vector 12 Occ=0.000000E+00 E= 3.493081E-01 - MO Center= -1.6E-01, 3.1E+00, 1.7E+00, r^2= 1.8E+00 + Vector 11 Occ=0.000000D+00 E= 3.498287D-01 + MO Center= -6.5D-02, 3.1D+00, 1.7D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.942425 1 N px 18 -0.673847 3 H s - 8 0.651797 1 N py 3 -0.476486 1 N px - 20 0.448955 4 H s 4 -0.330503 1 N py - 11 -0.276869 1 N dxy 16 0.217980 2 H s - 19 0.151228 3 H s + 7 -1.010941 1 N px 20 -0.680113 4 H s + 9 -0.542574 1 N pz 3 0.513342 1 N px + 16 0.361864 2 H s 18 0.324769 3 H s + 5 0.273029 1 N pz 11 0.199795 1 N dxy + 10 -0.165322 1 N dxx - Vector 13 Occ=0.000000E+00 E= 4.644330E-01 - MO Center= -2.3E-01, 3.4E+00, 2.1E+00, r^2= 2.5E+00 + Vector 12 Occ=0.000000D+00 E= 3.499104D-01 + MO Center= -2.1D-01, 3.1D+00, 1.7D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -1.151330 1 N s 19 0.863281 3 H s - 17 0.853404 2 H s 21 0.755359 4 H s - 2 0.610090 1 N s 18 -0.607158 3 H s - 16 -0.606449 2 H s 9 -0.606112 1 N pz - 20 -0.566290 4 H s 8 -0.459606 1 N py + 8 0.938641 1 N py 18 -0.599661 3 H s + 16 0.582603 2 H s 9 -0.553921 1 N pz + 4 -0.472521 1 N py 7 0.392324 1 N px + 5 0.276825 1 N pz 3 -0.199406 1 N px + 11 -0.192291 1 N dxy 14 -0.180473 1 N dyz - Vector 14 Occ=0.000000E+00 E= 4.717961E-01 - MO Center= 1.5E-01, 3.4E+00, 2.2E+00, r^2= 2.4E+00 + Vector 13 Occ=0.000000D+00 E= 4.641887D-01 + MO Center= -3.4D-01, 3.5D+00, 1.9D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.332318 3 H s 17 1.288209 2 H s - 8 1.062498 1 N py 4 -0.648986 1 N py - 9 -0.633171 1 N pz 18 0.540781 3 H s - 16 -0.524886 2 H s 7 0.456222 1 N px - 5 0.386407 1 N pz 3 -0.278327 1 N px + 6 -1.195579 1 N s 21 0.922638 4 H s + 19 0.858501 3 H s 20 -0.648443 4 H s + 17 0.630092 2 H s 18 -0.620491 3 H s + 2 0.615037 1 N s 16 -0.521510 2 H s + 8 -0.504242 1 N py 9 -0.420709 1 N pz - Vector 15 Occ=0.000000E+00 E= 4.722661E-01 - MO Center= -7.3E-01, 3.4E+00, 1.8E+00, r^2= 2.4E+00 + Vector 14 Occ=0.000000D+00 E= 4.727405D-01 + MO Center= -3.5D-01, 3.7D+00, 1.7D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.549913 4 H s 7 -1.166785 1 N px - 17 0.764777 2 H s 3 0.711686 1 N px - 19 0.672171 3 H s 20 0.641112 4 H s - 9 -0.596346 1 N pz 5 0.366272 1 N pz - 16 -0.299228 2 H s 18 -0.262042 3 H s + 21 1.327263 4 H s 19 -1.287584 3 H s + 7 1.218428 1 N px 3 -0.746022 1 N px + 18 0.535402 3 H s 20 -0.533994 4 H s + 8 0.409508 1 N py 9 0.262461 1 N pz + 4 -0.249762 1 N py 11 0.168790 1 N dxy - Vector 16 Occ=0.000000E+00 E= 5.635996E-01 - MO Center= 1.3E-01, 2.7E+00, 1.1E+00, r^2= 1.4E+00 + Vector 15 Occ=0.000000D+00 E= 4.743088D-01 + MO Center= -1.2D-01, 2.9D+00, 2.4D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.745067 5 H s 22 -0.904303 5 H s - 6 -0.827740 1 N s 9 0.811324 1 N pz - 8 0.635589 1 N py 5 -0.559306 1 N pz - 4 -0.438839 1 N py 2 0.417234 1 N s - 7 -0.369760 1 N px 3 0.254214 1 N px + 17 1.594765 2 H s 8 0.941096 1 N py + 9 -0.903784 1 N pz 19 -0.742739 3 H s + 16 -0.682047 2 H s 4 -0.579042 1 N py + 21 -0.576353 4 H s 5 0.549552 1 N pz + 18 0.271786 3 H s 20 0.203667 4 H s + + Vector 16 Occ=0.000000D+00 E= 5.280501D-01 + MO Center= 1.5D-01, 2.7D+00, 1.1D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.746735 5 H s 22 -0.878853 5 H s + 9 0.841978 1 N pz 6 -0.739011 1 N s + 8 0.665581 1 N py 5 -0.554724 1 N pz + 4 -0.437959 1 N py 7 -0.384739 1 N px + 2 0.365948 1 N s 3 0.253114 1 N px center of mass -------------- - x = -0.29728210 y = 6.01708505 z = 3.31302616 + x = -0.04262067 y = 5.57709859 z = 2.75891071 moments of inertia (a.u.) ------------------ - 11.653642528454 -0.249072321043 -0.289332507777 - -0.249072321043 11.923918342720 0.497706694991 - -0.289332507777 0.497706694991 12.157084853105 + 35.932588612827 5.112885380087 6.522332798175 + 5.112885380087 30.039487236740 -11.281822423198 + 6.522332798175 -11.281822423198 24.495563939115 Multipole analysis of the density --------------------------------- @@ -9731,101 +2536,62 @@ QM/MM of Lys monomer - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 - 1 1 0 0 -0.329832 1.488473 1.488473 -3.306777 - 1 0 1 0 6.071759 -30.088083 -30.088083 66.247925 - 1 0 0 1 3.385434 -16.569172 -16.569172 36.523778 + 1 1 0 0 -0.318888 1.479738 1.479738 -3.278365 + 1 0 1 0 6.055424 -30.076676 -30.076676 66.208776 + 1 0 0 1 3.357933 -16.588130 -16.588130 36.534192 - 2 2 0 0 -2.879545 -5.019367 -5.019367 7.159189 - 2 1 1 0 -1.883290 8.892123 8.892123 -19.667536 - 2 1 0 1 -0.979723 4.856065 4.856065 -10.691854 - 2 0 2 0 33.749549 -185.563775 -185.563775 404.877099 - 2 0 1 1 20.320677 -99.575104 -99.575104 219.470885 - 2 0 0 2 8.233727 -59.351068 -59.351068 126.935863 + 2 2 0 0 -2.909138 -5.044346 -5.044346 7.179554 + 2 1 1 0 -1.852740 8.858599 8.858599 -19.569937 + 2 1 0 1 -0.971072 4.854688 4.854688 -10.680448 + 2 0 2 0 33.571568 -185.478379 -185.478379 404.528325 + 2 0 1 1 20.158468 -99.689513 -99.689513 219.537493 + 2 0 0 2 8.093330 -59.541147 -59.541147 127.175624 Parallel integral file used 1 records with 0 large values + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -56.381230 (-.148029E+06 kjoule/mol) - quantum energy adjusted -0.381230 (-.100092E+04 kjoule/mol) - classical energy 0.068126 (0.178866E+03 kjoule/mol) - total qmmm energy -0.313104 (-.822054E+03 kjoule/mol) + quantum energy -56.382569635 (-.148032E+06 kjoule/mol) + quantum energy adjusted -0.382569635 (-.100444E+04 kjoule/mol) + classical energy 0.067999246 (0.178532E+03 kjoule/mol) + total qmmm energy -0.314570389 (-.825905E+03 kjoule/mol) ------------------------------------------------------------------------ - checkgrad 11 0.01778297 0.01777171 0.11260452E-04 0.04644445 0.010000 0.000182 - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.15450000 3.17950000 1.74700000 - 2 H 1.0000 -0.09850000 2.60550000 2.74200000 - 3 H 1.0000 0.49350000 4.12750000 1.81400000 - 4 H 1.0000 -1.24550000 3.47550000 1.54129177 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 10.5110523982 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -3.6509506085 61.3499541959 34.6316698234 - - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces + in mm_write_restart + out mm_write_restart + in task_qmmm_energy + in task_qmmm_energy_sp + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.47343333 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.154 3.179 1.747 7.00 -ATOM 2 H -0.098 2.605 2.742 1.00 -ATOM 3 H 0.493 4.127 1.814 1.00 -ATOM 4 H -1.245 3.475 1.541 1.00 -ATOM 5 H_L 0.182 2.597 1.007 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished + qmmm_energy_gradient doing energy + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + number of active qm atoms 0 + NWChem DFT Module ----------------- @@ -9849,9 +2615,9 @@ ATOM 5 H_L 0.182 2.597 1.007 1.00 Maximum number of iterations: 100 AO basis - number of functions: 23 number of shells: 14 - Convergence on energy requested: 1.00E-06 - Convergence on density requested: 1.00E-05 - Convergence on gradient requested: 5.00E-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -9867,7 +2633,7 @@ ATOM 5 H_L 0.182 2.597 1.007 1.00 --- ---------- --------- --------- --------- N 0.65 49 6.0 434 H 0.35 45 7.0 434 - H_L 0.35 45 6.0 434 + H_L 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 229 Spatial weights used: Erf1 @@ -9877,7 +2643,7 @@ ATOM 5 H_L 0.182 2.597 1.007 1.00 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -9889,211 +2655,213 @@ ATOM 5 H_L 0.182 2.597 1.007 1.00 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00E-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-08 - Spatial weight screening/radius(au): 1.54E+01 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : QM/MM of Lys monomer - Time prior to 1st pass: 107.3 + Time after variat. SCF: 8.3 + Time prior to 1st pass: 8.3 - #quartets = 5.565E+03 #integrals = 3.621E+04 #direct = 0.0% #cached =100.0% + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% Integral file = ./lys.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 35198 + Max. records in memory = 3 Max. records in file = ****** No. of bits per label = 8 No. of bits per value = 64 Grid_pts file = ./lys.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 37 Max. recs in file = 187715 + Max. records in memory = 37 Max. recs in file = 47642184 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.10 32097731 - Stack Space remaining (MW): 32.76 32763015 + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.3812014575 -7.15E+01 1.37E-04 1.12E-05 109.2 - d= 0,ls=0.0,diis 2 -56.3812034582 -2.00E-06 3.35E-05 7.36E-07 109.8 - d= 0,ls=0.0,diis 3 -56.3812034991 -4.09E-08 1.64E-05 4.83E-07 110.3 - d= 0,ls=0.0,diis 4 -56.3812035448 -4.57E-08 4.89E-06 7.13E-08 110.9 + d= 0,ls=0.0,diis 1 -56.3817258048 -7.13D+01 5.41D-04 1.46D-04 8.9 + d= 0,ls=0.0,diis 2 -56.3817566662 -3.09D-05 9.09D-05 3.63D-06 9.0 + d= 0,ls=0.0,diis 3 -56.3817565189 1.47D-07 4.97D-05 6.05D-06 9.2 + d= 0,ls=0.0,diis 4 -56.3817571496 -6.31D-07 9.40D-06 1.62D-07 9.4 - Total DFT energy = -56.381203544799 - One electron energy = -102.734911619285 - Coulomb energy = 38.724488506809 - Exchange-Corr. energy = -7.487612889916 - Nuclear repulsion energy = 15.116832457594 + Total DFT energy = -56.381757149644 + One electron energy = -102.426023406816 + Coulomb energy = 38.578398583074 + Exchange-Corr. energy = -7.469786187973 + Nuclear repulsion energy = 14.935653862071 - Numeric. integr. density = 9.999999925304 + Numeric. integr. density = 10.000000383071 - Total iterative time = 3.6s + Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 2 Occ=2.000000E+00 E=-1.115124E+00 - MO Center= -1.4E-01, 3.1E+00, 1.7E+00, r^2= 7.2E-01 + Vector 1 Occ=2.000000D+00 E=-1.425079D+01 + MO Center= -1.5D-01, 3.2D+00, 1.7D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.490866 1 N s 2 -0.430666 1 N s - 1 0.208822 1 N s + 1 0.989983 1 N s - Vector 3 Occ=2.000000E+00 E=-7.521316E-01 - MO Center= -1.1E-01, 3.1E+00, 1.6E+00, r^2= 9.2E-01 + Vector 2 Occ=2.000000D+00 E=-1.107593D+00 + MO Center= -1.4D-01, 3.2D+00, 1.7D+00, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -0.387055 1 N pz 4 -0.304875 1 N py - 22 0.266912 5 H s 9 -0.225161 1 N pz - 3 0.183315 1 N px 8 -0.177368 1 N py + 6 -0.497518 1 N s 2 -0.430480 1 N s + 1 0.208932 1 N s - Vector 4 Occ=2.000000E+00 E=-7.264718E-01 - MO Center= -8.8E-02, 3.4E+00, 1.8E+00, r^2= 1.0E+00 + Vector 3 Occ=2.000000D+00 E=-7.429473D-01 + MO Center= -9.7D-02, 3.1D+00, 1.6D+00, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.396000 1 N px 4 0.322988 1 N py - 7 0.252600 1 N px 18 0.247639 3 H s - 8 0.205856 1 N py + 5 0.377965 1 N pz 4 0.311432 1 N py + 22 -0.266558 5 H s 9 0.225752 1 N pz + 8 0.186220 1 N py 3 -0.180927 1 N px - Vector 5 Occ=2.000000E+00 E=-7.261404E-01 - MO Center= -3.0E-01, 3.1E+00, 1.9E+00, r^2= 1.0E+00 + Vector 4 Occ=2.000000D+00 E=-7.243645D-01 + MO Center= -2.6D-01, 3.4D+00, 1.7D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -0.342573 1 N pz 3 -0.276410 1 N px - 4 0.268267 1 N py 16 -0.226494 2 H s - 9 -0.218218 1 N pz 20 0.200581 4 H s - 7 -0.176235 1 N px 8 0.171204 1 N py + 3 0.482166 1 N px 7 0.307011 1 N px + 20 -0.227389 4 H s 18 0.199067 3 H s - Vector 6 Occ=0.000000E+00 E=-2.622174E-01 - MO Center= -2.4E-01, 3.3E+00, 1.9E+00, r^2= 2.9E+00 + Vector 5 Occ=2.000000D+00 E=-7.230146D-01 + MO Center= -1.3D-01, 3.1D+00, 2.0D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.371091 1 N s 19 -0.667615 3 H s - 17 -0.665234 2 H s 21 -0.660521 4 H s - 23 -0.358859 5 H s 2 0.308419 1 N s + 4 -0.390610 1 N py 5 0.334143 1 N pz + 8 -0.249330 1 N py 16 0.247988 2 H s + 9 0.212994 1 N pz - Vector 7 Occ=0.000000E+00 E=-2.025714E-01 - MO Center= -1.9E-02, 3.1E+00, 2.3E+00, r^2= 2.3E+00 + Vector 6 Occ=0.000000D+00 E=-2.634341D-01 + MO Center= -2.2D-01, 3.3D+00, 1.9D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -1.129470 2 H s 19 0.755448 3 H s - 8 -0.601904 1 N py 9 0.469884 1 N pz - 4 -0.376447 1 N py 21 0.373796 4 H s - 5 0.293872 1 N pz 16 -0.256120 2 H s - 18 0.171270 3 H s + 6 1.374131 1 N s 17 -0.665502 2 H s + 19 -0.650181 3 H s 21 -0.644331 4 H s + 23 -0.403434 5 H s 2 0.311928 1 N s - Vector 8 Occ=0.000000E+00 E=-2.023242E-01 - MO Center= -5.3E-01, 3.7E+00, 1.7E+00, r^2= 2.3E+00 + Vector 7 Occ=0.000000D+00 E=-2.025925D-01 + MO Center= -6.9D-02, 3.1D+00, 2.3D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.092056 4 H s 19 -0.865812 3 H s - 7 0.719317 1 N px 3 0.449495 1 N px - 20 0.246868 4 H s 17 -0.218257 2 H s - 9 0.207311 1 N pz 18 -0.196526 3 H s - 8 0.153816 1 N py + 17 1.127307 2 H s 19 -0.706928 3 H s + 8 0.585970 1 N py 9 -0.483201 1 N pz + 21 -0.442928 4 H s 4 0.368331 1 N py + 5 -0.303747 1 N pz 16 0.258011 2 H s + 18 -0.160047 3 H s - Vector 9 Occ=0.000000E+00 E=-1.415892E-01 - MO Center= 1.9E-01, 2.6E+00, 9.9E-01, r^2= 1.8E+00 + Vector 8 Occ=0.000000D+00 E=-2.006253D-01 + MO Center= -4.9D-01, 3.7D+00, 1.7D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.717165 5 H s 9 0.638673 1 N pz - 6 -0.593704 1 N s 8 0.502427 1 N py - 5 0.329481 1 N pz 21 -0.293562 4 H s - 7 -0.293451 1 N px 17 -0.286551 2 H s - 19 -0.284558 3 H s 4 0.259113 1 N py + 21 1.069620 4 H s 19 -0.909850 3 H s + 7 0.718904 1 N px 3 0.449155 1 N px + 20 0.240216 4 H s 18 -0.205206 3 H s + 8 0.189852 1 N py 9 0.180838 1 N pz + 17 -0.150189 2 H s - Vector 10 Occ=0.000000E+00 E= 3.141291E-01 - MO Center= -2.3E-01, 3.3E+00, 1.9E+00, r^2= 1.6E+00 + Vector 9 Occ=0.000000D+00 E=-1.575948D-01 + MO Center= 1.7D-01, 2.6D+00, 1.0D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.985430 1 N pz 8 0.774259 1 N py - 22 0.702039 5 H s 7 -0.434450 1 N px - 5 -0.392816 1 N pz 4 -0.308414 1 N py - 6 -0.295259 1 N s 18 -0.248746 3 H s - 16 -0.244490 2 H s 20 -0.234963 4 H s + 23 1.581224 5 H s 9 0.613002 1 N pz + 8 0.494223 1 N py 6 -0.452392 1 N s + 5 0.334916 1 N pz 21 -0.316897 4 H s + 19 -0.309424 3 H s 17 -0.290880 2 H s + 7 -0.286397 1 N px 4 0.269903 1 N py - Vector 11 Occ=0.000000E+00 E= 3.480582E-01 - MO Center= -7.8E-02, 3.2E+00, 1.7E+00, r^2= 1.8E+00 + Vector 10 Occ=0.000000D+00 E= 3.249979D-01 + MO Center= -2.2D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -0.838714 1 N px 9 -0.669950 1 N pz - 20 -0.646788 4 H s 16 0.519239 2 H s - 3 0.425055 1 N px 8 0.394729 1 N py - 5 0.342571 1 N pz 4 -0.199293 1 N py - 10 -0.175861 1 N dxx + 9 0.936126 1 N pz 8 0.746233 1 N py + 22 0.713378 5 H s 7 -0.432355 1 N px + 5 -0.400030 1 N pz 4 -0.317153 1 N py + 14 0.241582 1 N dyz 20 -0.241097 4 H s + 18 -0.239152 3 H s 16 -0.235683 2 H s - Vector 12 Occ=0.000000E+00 E= 3.490409E-01 - MO Center= -2.0E-01, 3.1E+00, 1.7E+00, r^2= 1.8E+00 + Vector 11 Occ=0.000000D+00 E= 3.499445D-01 + MO Center= -9.3D-02, 3.1D+00, 1.7D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.840640 1 N py 7 -0.688626 1 N px - 18 0.672489 3 H s 16 -0.442952 2 H s - 4 0.427784 1 N py 9 0.364595 1 N pz - 3 0.348263 1 N px 11 0.244625 1 N dxy - 20 -0.233446 4 H s 5 -0.183542 1 N pz + 7 1.075267 1 N px 20 0.668617 4 H s + 3 -0.544370 1 N px 18 -0.457633 3 H s + 9 0.394689 1 N pz 11 -0.241428 1 N dxy + 16 -0.207220 2 H s 5 -0.201059 1 N pz - Vector 13 Occ=0.000000E+00 E= 4.642462E-01 - MO Center= -2.4E-01, 3.4E+00, 2.0E+00, r^2= 2.5E+00 + Vector 12 Occ=0.000000D+00 E= 3.501039D-01 + MO Center= -1.8D-01, 3.2D+00, 1.7D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.154204 1 N s 19 -0.854310 3 H s - 17 -0.842915 2 H s 21 -0.774708 4 H s - 2 -0.610711 1 N s 18 0.606299 3 H s - 16 0.603563 2 H s 9 0.593270 1 N pz - 20 0.573996 4 H s 8 0.456940 1 N py + 8 -0.920875 1 N py 9 0.665520 1 N pz + 16 -0.647406 2 H s 18 0.507914 3 H s + 4 0.470388 1 N py 5 -0.341620 1 N pz + 14 0.194017 1 N dyz 15 -0.155962 1 N dzz - Vector 14 Occ=0.000000E+00 E= 4.718134E-01 - MO Center= 1.5E-01, 3.4E+00, 2.2E+00, r^2= 2.4E+00 + Vector 13 Occ=0.000000D+00 E= 4.624900D-01 + MO Center= -2.2D-01, 3.3D+00, 2.1D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.350175 3 H s 17 -1.266802 2 H s - 8 -1.058275 1 N py 4 0.646407 1 N py - 9 0.616812 1 N pz 18 -0.547452 3 H s - 16 0.516521 2 H s 7 -0.488177 1 N px - 5 -0.376350 1 N pz 3 0.297873 1 N px + 6 1.193216 1 N s 17 -0.983255 2 H s + 19 -0.749882 3 H s 21 -0.678296 4 H s + 16 0.676072 2 H s 9 0.614380 1 N pz + 2 -0.612864 1 N s 18 0.575510 3 H s + 20 0.544812 4 H s 5 -0.344003 1 N pz - Vector 15 Occ=0.000000E+00 E= 4.721334E-01 - MO Center= -7.2E-01, 3.4E+00, 1.8E+00, r^2= 2.4E+00 + Vector 14 Occ=0.000000D+00 E= 4.717979D-01 + MO Center= -4.7D-02, 3.2D+00, 2.2D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.537486 4 H s 7 1.150730 1 N px - 17 -0.810720 2 H s 3 -0.702181 1 N px - 19 -0.647514 3 H s 20 -0.633329 4 H s - 9 0.620219 1 N pz 5 -0.380328 1 N pz - 16 0.320517 2 H s 18 0.254438 3 H s + 17 -1.386632 2 H s 8 -1.068839 1 N py + 19 1.060675 3 H s 9 0.748301 1 N pz + 4 0.650983 1 N py 21 0.599674 4 H s + 16 0.536202 2 H s 18 -0.465300 3 H s + 5 -0.461137 1 N pz 20 -0.276444 4 H s - Vector 16 Occ=0.000000E+00 E= 5.635720E-01 - MO Center= 1.3E-01, 2.7E+00, 1.1E+00, r^2= 1.4E+00 + Vector 15 Occ=0.000000D+00 E= 4.731231D-01 + MO Center= -5.4D-01, 3.6D+00, 1.7D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -1.745785 5 H s 22 0.903344 5 H s - 6 0.823990 1 N s 9 -0.814123 1 N pz - 8 -0.638423 1 N py 5 0.560058 1 N pz - 4 0.439710 1 N py 2 -0.415562 1 N s - 7 0.369496 1 N px 3 -0.254099 1 N px + 21 1.458582 4 H s 7 1.246758 1 N px + 19 -1.121273 3 H s 3 -0.762234 1 N px + 20 -0.609233 4 H s 18 0.445033 3 H s + 9 0.314458 1 N pz 8 0.263109 1 N py + 17 -0.221068 2 H s 5 -0.193887 1 N pz + + Vector 16 Occ=0.000000D+00 E= 5.319438D-01 + MO Center= 1.5D-01, 2.7D+00, 1.1D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.747953 5 H s 22 0.878850 5 H s + 9 -0.849188 1 N pz 6 0.737521 1 N s + 8 -0.665501 1 N py 5 0.559393 1 N pz + 4 0.438734 1 N py 7 0.384702 1 N px + 2 -0.365697 1 N s 3 -0.253565 1 N px center of mass -------------- - x = -0.29728210 y = 6.01764389 z = 3.31358499 + x = -0.04262067 y = 5.57709859 z = 2.74685618 moments of inertia (a.u.) ------------------ - 11.656458224971 -0.228347694290 -0.268607881024 - -0.228347694290 11.915741123777 0.496298846732 - -0.268607881024 0.496298846732 12.168077768566 + 35.752944974601 5.112885380087 6.481499760265 + 5.112885380087 29.859843598514 -11.211200536037 + 6.481499760265 -11.211200536037 24.495563939115 Multipole analysis of the density --------------------------------- @@ -10102,100 +2870,63 @@ QM/MM of Lys monomer - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 - 1 1 0 0 -0.330147 1.488315 1.488315 -3.306777 - 1 0 1 0 6.075017 -30.091454 -30.091454 66.257925 - 1 0 0 1 3.388636 -16.572571 -16.572571 36.533778 + 1 1 0 0 -0.318939 1.479713 1.479713 -3.278365 + 1 0 1 0 6.055477 -30.076650 -30.076650 66.208776 + 1 0 0 1 3.363210 -16.512581 -16.512581 36.388372 - 2 2 0 0 -2.879987 -5.019588 -5.019588 7.159189 - 2 1 1 0 -1.897868 8.896602 8.896602 -19.691072 - 2 1 0 1 -0.993083 4.861154 4.861154 -10.715390 - 2 0 2 0 33.793882 -185.607236 -185.607236 405.008354 - 2 0 1 1 20.352036 -99.606776 -99.606776 219.565588 - 2 0 0 2 8.250464 -59.371776 -59.371776 126.994015 + 2 2 0 0 -2.908219 -5.043887 -5.043887 7.179554 + 2 1 1 0 -1.854963 8.857487 8.857487 -19.569937 + 2 1 0 1 -0.976769 4.832486 4.832486 -10.641742 + 2 0 2 0 33.570325 -185.479000 -185.479000 404.528325 + 2 0 1 1 20.201124 -99.233458 -99.233458 218.668040 + 2 0 0 2 8.133147 -59.048343 -59.048343 126.229832 Parallel integral file used 1 records with 0 large values + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -56.381204 (-.148029E+06 kjoule/mol) - quantum energy adjusted -0.381204 (-.100085E+04 kjoule/mol) - classical energy 0.068148 (0.178923E+03 kjoule/mol) - total qmmm energy -0.313056 (-.821927E+03 kjoule/mol) + quantum energy -56.381757150 (-.148030E+06 kjoule/mol) + quantum energy adjusted -0.381757150 (-.100230E+04 kjoule/mol) + classical energy 0.068334118 (0.179411E+03 kjoule/mol) + total qmmm energy -0.313423032 (-.822892E+03 kjoule/mol) ------------------------------------------------------------------------ - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.15450000 3.17950000 1.74700000 - 2 H 1.0000 -0.09850000 2.60550000 2.74200000 - 3 H 1.0000 0.49350000 4.12750000 1.81400000 - 4 H 1.0000 -1.24550000 3.47550000 1.53070823 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 10.5043582337 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -3.6509506085 61.3499541959 34.6116698238 - - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces + in mm_write_restart + out mm_write_restart + checkgrad 3 -0.05737363 -0.05736788 0.57488601E-05 0.35115130 0.010000 -0.000539 + in task_qmmm_energy + in task_qmmm_energy_sp + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.47343333 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.154 3.179 1.747 7.00 -ATOM 2 H -0.098 2.605 2.742 1.00 -ATOM 3 H 0.493 4.127 1.814 1.00 -ATOM 4 H -1.245 3.475 1.531 1.00 -ATOM 5 H_L 0.182 2.597 1.007 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished + qmmm_energy_gradient doing energy + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + number of active qm atoms 0 + NWChem DFT Module ----------------- @@ -10219,9 +2950,9 @@ ATOM 5 H_L 0.182 2.597 1.007 1.00 Maximum number of iterations: 100 AO basis - number of functions: 23 number of shells: 14 - Convergence on energy requested: 1.00E-06 - Convergence on density requested: 1.00E-05 - Convergence on gradient requested: 5.00E-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -10237,7 +2968,7 @@ ATOM 5 H_L 0.182 2.597 1.007 1.00 --- ---------- --------- --------- --------- N 0.65 49 6.0 434 H 0.35 45 7.0 434 - H_L 0.35 45 6.0 434 + H_L 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 229 Spatial weights used: Erf1 @@ -10247,7 +2978,7 @@ ATOM 5 H_L 0.182 2.597 1.007 1.00 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -10259,210 +2990,218 @@ ATOM 5 H_L 0.182 2.597 1.007 1.00 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00E-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-08 - Spatial weight screening/radius(au): 1.54E+01 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : QM/MM of Lys monomer - Time prior to 1st pass: 111.0 + Time after variat. SCF: 9.4 + Time prior to 1st pass: 9.4 - #quartets = 5.565E+03 #integrals = 3.621E+04 #direct = 0.0% #cached =100.0% + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% Integral file = ./lys.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 35198 + Max. records in memory = 3 Max. records in file = ****** No. of bits per label = 8 No. of bits per value = 64 Grid_pts file = ./lys.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 37 Max. recs in file = 187715 + Max. records in memory = 37 Max. recs in file = 47644535 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.10 32097731 - Stack Space remaining (MW): 32.76 32763015 + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.3809515585 -7.15E+01 2.07E-04 2.47E-05 113.0 - d= 0,ls=0.0,diis 2 -56.3809557409 -4.18E-06 7.19E-05 4.07E-06 113.5 - d= 0,ls=0.0,diis 3 -56.3809557664 -2.55E-08 3.90E-05 4.04E-06 114.1 - d= 0,ls=0.0,diis 4 -56.3809561730 -4.07E-07 6.87E-06 9.87E-08 114.7 + d= 0,ls=0.0,diis 1 -56.3821390120 -7.13D+01 2.83D-04 4.10D-05 10.0 + d= 0,ls=0.0,diis 2 -56.3821474623 -8.45D-06 4.41D-05 9.56D-07 10.2 + d= 0,ls=0.0,diis 3 -56.3821475239 -6.16D-08 2.11D-05 7.00D-07 10.4 + d= 0,ls=0.0,diis 4 -56.3821475894 -6.55D-08 7.03D-06 1.33D-07 10.5 - Total DFT energy = -56.380956172956 - One electron energy = -102.724273186801 - Coulomb energy = 38.719663102473 - Exchange-Corr. energy = -7.487030314596 - Nuclear repulsion energy = 15.110684225968 + Total DFT energy = -56.382147589395 + One electron energy = -102.430081855051 + Coulomb energy = 38.581198677047 + Exchange-Corr. energy = -7.470070509039 + Nuclear repulsion energy = 14.936806097648 - Numeric. integr. density = 10.000000950882 + Numeric. integr. density = 10.000000592278 - Total iterative time = 3.6s + Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 2 Occ=2.000000E+00 E=-1.114921E+00 - MO Center= -1.3E-01, 3.1E+00, 1.7E+00, r^2= 7.2E-01 + Vector 1 Occ=2.000000D+00 E=-1.425079D+01 + MO Center= -1.5D-01, 3.2D+00, 1.7D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.490944 1 N s 2 -0.430623 1 N s - 1 0.208809 1 N s + 1 0.989984 1 N s - Vector 3 Occ=2.000000E+00 E=-7.515039E-01 - MO Center= -1.0E-01, 3.1E+00, 1.6E+00, r^2= 9.2E-01 + Vector 2 Occ=2.000000D+00 E=-1.107617D+00 + MO Center= -1.4D-01, 3.2D+00, 1.7D+00, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.391281 1 N pz 4 0.306782 1 N py - 22 -0.266885 5 H s 9 0.227722 1 N pz - 8 0.178518 1 N py 3 -0.170995 1 N px + 6 0.497540 1 N s 2 0.430436 1 N s + 1 -0.208908 1 N s - Vector 4 Occ=2.000000E+00 E=-7.265035E-01 - MO Center= -2.8E-01, 3.1E+00, 1.9E+00, r^2= 1.0E+00 + Vector 3 Occ=2.000000D+00 E=-7.419033D-01 + MO Center= -9.1D-02, 3.1D+00, 1.6D+00, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.340692 1 N pz 4 -0.297501 1 N py - 3 0.246624 1 N px 16 0.231975 2 H s - 9 0.217539 1 N pz 20 -0.190617 4 H s - 8 -0.189636 1 N py 7 0.157307 1 N px + 5 -0.384571 1 N pz 4 -0.307972 1 N py + 22 0.266665 5 H s 9 -0.230022 1 N pz + 8 -0.184408 1 N py 3 0.172792 1 N px - Vector 5 Occ=2.000000E+00 E=-7.260507E-01 - MO Center= -1.2E-01, 3.4E+00, 1.8E+00, r^2= 1.0E+00 + Vector 4 Occ=2.000000D+00 E=-7.246707D-01 + MO Center= -3.6D-01, 3.2D+00, 1.8D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.420374 1 N px 4 0.294262 1 N py - 7 0.268082 1 N px 18 0.242936 3 H s - 8 0.187852 1 N py 20 -0.160252 4 H s + 3 -0.375830 1 N px 5 -0.306555 1 N pz + 7 -0.239421 1 N px 20 0.233458 4 H s + 9 -0.195276 1 N pz 16 -0.189240 2 H s + 4 0.171932 1 N py - Vector 6 Occ=0.000000E+00 E=-2.625305E-01 - MO Center= -2.5E-01, 3.3E+00, 1.9E+00, r^2= 2.9E+00 + Vector 5 Occ=2.000000D+00 E=-7.239207D-01 + MO Center= -3.9D-02, 3.3D+00, 1.8D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.368491 1 N s 21 -0.666799 4 H s - 17 -0.663320 2 H s 19 -0.662346 3 H s - 23 -0.356168 5 H s 2 0.308393 1 N s + 4 0.378277 1 N py 3 0.307718 1 N px + 18 0.243014 3 H s 8 0.241056 1 N py + 7 0.195914 1 N px 5 -0.165050 1 N pz + 16 -0.161441 2 H s - Vector 7 Occ=0.000000E+00 E=-2.027122E-01 - MO Center= -2.8E-01, 3.8E+00, 1.7E+00, r^2= 2.3E+00 + Vector 6 Occ=0.000000D+00 E=-2.632307D-01 + MO Center= -2.3D-01, 3.3D+00, 1.9D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.038465 3 H s 21 -0.947033 4 H s - 7 -0.695209 1 N px 3 -0.434973 1 N px - 8 -0.306374 1 N py 18 0.235446 3 H s - 20 -0.215297 4 H s 4 -0.191745 1 N py + 6 1.376607 1 N s 17 -0.654295 2 H s + 21 -0.653853 4 H s 19 -0.652238 3 H s + 23 -0.406061 5 H s 2 0.312248 1 N s - Vector 8 Occ=0.000000E+00 E=-2.023774E-01 - MO Center= -2.6E-01, 3.0E+00, 2.3E+00, r^2= 2.3E+00 + Vector 7 Occ=0.000000D+00 E=-2.011099D-01 + MO Center= 1.9D-01, 3.6D+00, 2.1D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.148131 2 H s 21 -0.649737 4 H s - 8 0.540186 1 N py 9 -0.508565 1 N pz - 19 -0.496639 3 H s 4 0.337621 1 N py - 5 -0.317924 1 N pz 16 0.259913 2 H s - 7 -0.184111 1 N px + 19 1.120692 3 H s 17 -0.789840 2 H s + 8 -0.577869 1 N py 7 -0.424625 1 N px + 4 -0.361563 1 N py 21 -0.329782 4 H s + 3 -0.265490 1 N px 9 0.263418 1 N pz + 18 0.252835 3 H s 16 -0.178689 2 H s - Vector 9 Occ=0.000000E+00 E=-1.417580E-01 - MO Center= 1.9E-01, 2.6E+00, 9.9E-01, r^2= 1.8E+00 + Vector 8 Occ=0.000000D+00 E=-2.005983D-01 + MO Center= -7.3D-01, 3.2D+00, 2.0D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -1.717380 5 H s 9 -0.639364 1 N pz - 6 0.597343 1 N s 8 -0.502477 1 N py - 5 -0.330047 1 N pz 19 0.288792 3 H s - 7 0.288171 1 N px 17 0.287958 2 H s - 21 0.281415 4 H s 4 -0.259500 1 N py + 21 1.104507 4 H s 17 -0.838660 2 H s + 7 0.582454 1 N px 9 0.442618 1 N pz + 3 0.363824 1 N px 5 0.276577 1 N pz + 19 -0.266216 3 H s 20 0.248382 4 H s + 8 -0.226310 1 N py 16 -0.188374 2 H s - Vector 10 Occ=0.000000E+00 E= 3.135618E-01 - MO Center= -2.3E-01, 3.3E+00, 1.9E+00, r^2= 1.6E+00 + Vector 9 Occ=0.000000D+00 E=-1.590178D-01 + MO Center= 1.7D-01, 2.6D+00, 1.0D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.974204 1 N pz 8 0.765858 1 N py - 22 0.699245 5 H s 7 -0.456790 1 N px - 5 -0.388039 1 N pz 4 -0.305210 1 N py - 6 -0.297270 1 N s 20 -0.253408 4 H s - 16 -0.244287 2 H s 18 -0.239086 3 H s + 23 1.572178 5 H s 9 0.617373 1 N pz + 8 0.487665 1 N py 6 -0.442783 1 N s + 5 0.338708 1 N pz 19 -0.308991 3 H s + 21 -0.306342 4 H s 17 -0.303677 2 H s + 7 -0.280057 1 N px 4 0.267666 1 N py - Vector 11 Occ=0.000000E+00 E= 3.487635E-01 - MO Center= -2.0E-01, 3.1E+00, 1.7E+00, r^2= 1.8E+00 + Vector 10 Occ=0.000000D+00 E= 3.244501D-01 + MO Center= -2.2D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.816084 1 N py 7 -0.752442 1 N px - 18 0.683173 3 H s 4 0.413207 1 N py - 16 -0.390038 2 H s 3 0.383566 1 N px - 20 -0.288192 4 H s 9 0.280142 1 N pz - 11 0.257071 1 N dxy 19 -0.153993 3 H s + 9 -0.937748 1 N pz 8 -0.723915 1 N py + 22 -0.709321 5 H s 7 0.434235 1 N px + 5 0.403919 1 N pz 4 0.309880 1 N py + 16 0.248462 2 H s 20 0.247109 4 H s + 14 -0.244326 1 N dyz 18 0.233966 3 H s - Vector 12 Occ=0.000000E+00 E= 3.496438E-01 - MO Center= -7.9E-02, 3.2E+00, 1.7E+00, r^2= 1.8E+00 + Vector 11 Occ=0.000000D+00 E= 3.494708D-01 + MO Center= -2.0D-01, 3.1D+00, 1.7D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.763376 1 N px 9 0.725597 1 N pz - 20 0.616525 4 H s 16 -0.564926 2 H s - 8 -0.456712 1 N py 3 -0.387981 1 N px - 5 -0.365960 1 N pz 4 0.232489 1 N py - 10 0.174058 1 N dxx + 8 0.838701 1 N py 7 0.725280 1 N px + 18 -0.679264 3 H s 4 -0.424905 1 N py + 16 0.408086 2 H s 3 -0.369315 1 N px + 9 -0.303292 1 N pz 20 0.265377 4 H s + 11 -0.252906 1 N dxy 5 0.156063 1 N pz - Vector 13 Occ=0.000000E+00 E= 4.640331E-01 - MO Center= -3.1E-01, 3.4E+00, 2.0E+00, r^2= 2.5E+00 + Vector 12 Occ=0.000000D+00 E= 3.506627D-01 + MO Center= -7.7D-02, 3.2D+00, 1.7D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -1.151522 1 N s 21 0.858892 4 H s - 19 0.815495 3 H s 17 0.799530 2 H s - 2 0.610084 1 N s 20 -0.608510 4 H s - 18 -0.590593 3 H s 16 -0.581538 2 H s - 9 -0.566440 1 N pz 8 -0.465437 1 N py + 7 0.801690 1 N px 9 0.708085 1 N pz + 20 0.629715 4 H s 16 -0.544837 2 H s + 8 -0.436391 1 N py 3 -0.405211 1 N px + 5 -0.357969 1 N pz 4 0.220791 1 N py + 10 0.174655 1 N dxx - Vector 14 Occ=0.000000E+00 E= 4.716481E-01 - MO Center= -5.8E-01, 3.5E+00, 1.7E+00, r^2= 2.5E+00 + Vector 13 Occ=0.000000D+00 E= 4.634490D-01 + MO Center= -2.6D-01, 3.4D+00, 2.0D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.479985 4 H s 7 1.210108 1 N px - 19 -0.952712 3 H s 3 -0.739300 1 N px - 20 -0.596242 4 H s 17 -0.580031 2 H s - 9 0.516874 1 N pz 18 0.393526 3 H s - 5 -0.314441 1 N pz 16 0.242048 2 H s + 6 -1.202343 1 N s 17 0.817043 2 H s + 19 0.815873 3 H s 21 0.796194 4 H s + 2 0.618210 1 N s 18 -0.606569 3 H s + 16 -0.605066 2 H s 20 -0.594178 4 H s + 9 -0.525711 1 N pz 8 -0.407090 1 N py - Vector 15 Occ=0.000000E+00 E= 4.718582E-01 - MO Center= 8.1E-02, 3.2E+00, 2.3E+00, r^2= 2.4E+00 + Vector 14 Occ=0.000000D+00 E= 4.728389D-01 + MO Center= 1.4D-01, 3.3D+00, 2.2D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -1.412796 2 H s 19 1.182685 3 H s - 8 -1.065229 1 N py 9 0.735599 1 N pz - 4 0.650781 1 N py 16 0.577346 2 H s - 18 -0.478318 3 H s 5 -0.448715 1 N pz - 7 -0.248631 1 N px 21 0.206882 4 H s + 17 1.311738 2 H s 19 -1.309547 3 H s + 8 1.063871 1 N py 4 -0.650975 1 N py + 9 -0.650341 1 N pz 16 -0.536282 2 H s + 18 0.535400 3 H s 7 0.409483 1 N px + 5 0.397986 1 N pz 3 -0.250707 1 N px - Vector 16 Occ=0.000000E+00 E= 5.636189E-01 - MO Center= 1.3E-01, 2.7E+00, 1.1E+00, r^2= 1.4E+00 + Vector 15 Occ=0.000000D+00 E= 4.729431D-01 + MO Center= -6.8D-01, 3.4D+00, 1.8D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -1.744884 5 H s 22 0.904540 5 H s - 6 0.826503 1 N s 9 -0.808795 1 N pz - 8 -0.638660 1 N py 5 0.558437 1 N pz - 4 0.440259 1 N py 2 -0.416276 1 N s - 7 0.368718 1 N px 3 -0.254449 1 N px + 21 1.520555 4 H s 7 1.169047 1 N px + 19 -0.751654 3 H s 17 -0.746672 2 H s + 3 -0.715132 1 N px 20 -0.624641 4 H s + 9 0.591643 1 N pz 5 -0.362183 1 N pz + 18 0.304538 3 H s 16 0.302782 2 H s + + Vector 16 Occ=0.000000D+00 E= 5.299928D-01 + MO Center= 1.5D-01, 2.7D+00, 1.1D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.747218 5 H s 22 -0.879133 5 H s + 9 0.845699 1 N pz 6 -0.738779 1 N s + 8 0.665838 1 N py 5 -0.557256 1 N pz + 4 -0.438513 1 N py 7 -0.381360 1 N px + 2 0.365977 1 N s 3 0.252032 1 N px center of mass -------------- - x = -0.29728210 y = 6.01764389 z = 3.31246732 + x = -0.04227346 y = 5.57709859 z = 2.75288345 moments of inertia (a.u.) ------------------ - 11.673002963677 -0.228347694290 -0.310057134531 - -0.228347694290 11.932285862483 0.507386912603 - -0.310057134531 0.507386912603 12.168077768566 + 35.842319343893 5.119470685145 6.477438778339 + 5.119470685145 29.946422443865 -11.246511479617 + 6.477438778339 -11.246511479617 24.492768415174 Multipole analysis of the density --------------------------------- @@ -10471,30 +3210,5765 @@ QM/MM of Lys monomer - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 - 1 1 0 0 -0.330261 1.488258 1.488258 -3.306777 - 1 0 1 0 6.074879 -30.091523 -30.091523 66.257925 - 1 0 0 1 3.382205 -16.565786 -16.565786 36.513778 + 1 1 0 0 -0.315866 1.476250 1.476250 -3.268365 + 1 0 1 0 6.055373 -30.076702 -30.076702 66.208776 + 1 0 0 1 3.360589 -16.550347 -16.550347 36.461282 - 2 2 0 0 -2.882474 -5.020831 -5.020831 7.159189 - 2 1 1 0 -1.898218 8.896427 8.896427 -19.691072 - 2 1 0 1 -0.969191 4.849563 4.849563 -10.668317 - 2 0 2 0 33.790764 -185.608795 -185.608795 405.008354 - 2 0 1 1 20.305775 -99.564229 -99.564229 219.434233 - 2 0 0 2 8.215845 -59.331033 -59.331033 126.877910 + 2 2 0 0 -2.908779 -5.042355 -5.042355 7.175931 + 2 1 1 0 -1.841916 8.839392 8.839392 -19.520700 + 2 1 0 1 -0.953446 4.827916 4.827916 -10.609279 + 2 0 2 0 33.569270 -185.479528 -185.479528 404.528325 + 2 0 1 1 20.179501 -99.461633 -99.461633 219.102767 + 2 0 0 2 8.112968 -59.294526 -59.294526 126.702020 Parallel integral file used 1 records with 0 large values + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -56.380956 (-.148028E+06 kjoule/mol) - quantum energy adjusted -0.380956 (-.100020E+04 kjoule/mol) - classical energy 0.068160 (0.178955E+03 kjoule/mol) - total qmmm energy -0.312796 (-.821245E+03 kjoule/mol) + quantum energy -56.382147589 (-.148031E+06 kjoule/mol) + quantum energy adjusted -0.382147589 (-.100333E+04 kjoule/mol) + classical energy 0.068141094 (0.178904E+03 kjoule/mol) + total qmmm energy -0.314006495 (-.824424E+03 kjoule/mol) ------------------------------------------------------------------------ - checkgrad 12 -0.01300195 -0.01299268 0.92734453E-05 0.05240765 0.010000 -0.000125 + in mm_write_restart + out mm_write_restart + in task_qmmm_energy + in task_qmmm_energy_sp + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main + exiting out of qmmm_forces since interface is set qm + qmmm_energy_gradient doing energy + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + number of active qm atoms 0 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 6.0 434 + H 0.35 45 7.0 434 + H_L 0.35 45 7.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 10.6 + Time prior to 1st pass: 10.6 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47642974 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.3822100840 -7.13D+01 1.97D-04 2.25D-05 11.2 + d= 0,ls=0.0,diis 2 -56.3822142865 -4.20D-06 4.58D-05 1.50D-06 11.3 + d= 0,ls=0.0,diis 3 -56.3822144178 -1.31D-07 1.99D-05 5.94D-07 11.5 + d= 0,ls=0.0,diis 4 -56.3822144671 -4.93D-08 7.35D-06 1.63D-07 11.7 + + + Total DFT energy = -56.382214467085 + One electron energy = -102.432966751554 + Coulomb energy = 38.582554057707 + Exchange-Corr. energy = -7.470233577948 + Nuclear repulsion energy = 14.938431804711 + + Numeric. integr. density = 10.000000696186 + + Total iterative time = 1.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.425079D+01 + MO Center= -1.5D-01, 3.2D+00, 1.7D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 -0.989983 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.107673D+00 + MO Center= -1.4D-01, 3.2D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.497519 1 N s 2 -0.430449 1 N s + 1 0.208912 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.421456D-01 + MO Center= -9.6D-02, 3.1D+00, 1.6D+00, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.388230 1 N pz 4 0.299328 1 N py + 22 -0.266659 5 H s 9 0.232378 1 N pz + 3 -0.179529 1 N px 8 0.178957 1 N py + + Vector 4 Occ=2.000000D+00 E=-7.246101D-01 + MO Center= -2.9D-02, 3.3D+00, 1.9D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -0.396613 1 N py 3 -0.275341 1 N px + 8 -0.252516 1 N py 18 -0.241035 3 H s + 5 0.178077 1 N pz 7 -0.175482 1 N px + 16 0.173376 2 H s + + Vector 5 Occ=2.000000D+00 E=-7.239257D-01 + MO Center= -3.6D-01, 3.2D+00, 1.8D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 -0.397217 1 N px 5 -0.294434 1 N pz + 7 -0.252929 1 N px 20 0.239214 4 H s + 9 -0.187481 1 N pz 16 -0.176246 2 H s + + Vector 6 Occ=0.000000D+00 E=-2.631416D-01 + MO Center= -2.3D-01, 3.3D+00, 1.9D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.377394 1 N s 19 -0.655935 3 H s + 17 -0.652690 2 H s 21 -0.651693 4 H s + 23 -0.407260 5 H s 2 0.312264 1 N s + + Vector 7 Occ=0.000000D+00 E=-2.010338D-01 + MO Center= -7.5D-01, 3.3D+00, 1.9D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.134747 4 H s 17 -0.742269 2 H s + 7 0.623960 1 N px 9 0.410715 1 N pz + 3 0.390231 1 N px 19 -0.389370 3 H s + 5 0.256724 1 N pz 20 0.255935 4 H s + 16 -0.167952 2 H s 8 -0.160357 1 N py + + Vector 8 Occ=0.000000D+00 E=-2.006703D-01 + MO Center= 2.0D-01, 3.5D+00, 2.1D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.083633 3 H s 17 0.881738 2 H s + 8 0.602264 1 N py 4 0.376190 1 N py + 7 0.357971 1 N px 9 -0.308483 1 N pz + 18 -0.244073 3 H s 3 0.223772 1 N px + 21 0.204695 4 H s 16 0.197970 2 H s + + Vector 9 Occ=0.000000D+00 E=-1.589334D-01 + MO Center= 1.7D-01, 2.6D+00, 1.0D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.572005 5 H s 9 0.619201 1 N pz + 8 0.484535 1 N py 6 -0.441208 1 N s + 5 0.339599 1 N pz 17 -0.310253 2 H s + 21 -0.308319 4 H s 19 -0.303289 3 H s + 7 -0.283004 1 N px 4 0.265653 1 N py + + Vector 10 Occ=0.000000D+00 E= 3.247196D-01 + MO Center= -2.2D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.931683 1 N pz 8 0.745292 1 N py + 22 0.710719 5 H s 7 -0.417421 1 N px + 5 -0.399535 1 N pz 4 -0.321498 1 N py + 18 -0.249892 3 H s 14 0.241474 1 N dyz + 20 -0.238658 4 H s 16 -0.236797 2 H s + + Vector 11 Occ=0.000000D+00 E= 3.491714D-01 + MO Center= -7.0D-02, 3.2D+00, 1.7D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.848214 1 N px 9 0.678611 1 N pz + 20 0.644587 4 H s 16 -0.514507 2 H s + 3 -0.431106 1 N px 8 -0.374057 1 N py + 5 -0.345089 1 N pz 4 0.189814 1 N py + 10 0.173598 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 3.504892D-01 + MO Center= -2.0D-01, 3.1D+00, 1.7D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.850084 1 N py 7 -0.680644 1 N px + 18 0.668041 3 H s 16 -0.452300 2 H s + 4 0.431326 1 N py 9 0.383217 1 N pz + 3 0.343630 1 N px 11 0.240158 1 N dxy + 20 -0.221273 4 H s 5 -0.192013 1 N pz + + Vector 13 Occ=0.000000D+00 E= 4.634934D-01 + MO Center= -2.8D-01, 3.4D+00, 2.0D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.203358 1 N s 19 0.821300 3 H s + 21 0.808521 4 H s 17 0.798747 2 H s + 2 0.618469 1 N s 18 -0.605349 3 H s + 20 -0.604721 4 H s 16 -0.597492 2 H s + 9 -0.513795 1 N pz 8 -0.417235 1 N py + + Vector 14 Occ=0.000000D+00 E= 4.729000D-01 + MO Center= -8.6D-02, 3.7D+00, 1.8D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.474619 3 H s 7 1.089720 1 N px + 21 1.018588 4 H s 8 0.728055 1 N py + 3 -0.666656 1 N px 18 0.601445 3 H s + 17 0.471908 2 H s 4 -0.445571 1 N py + 20 -0.417986 4 H s 16 -0.194759 2 H s + + Vector 15 Occ=0.000000D+00 E= 4.729952D-01 + MO Center= -4.5D-01, 3.0D+00, 2.2D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.444121 2 H s 21 -1.120364 4 H s + 9 -0.882444 1 N pz 8 0.776164 1 N py + 16 -0.591947 2 H s 7 -0.584771 1 N px + 5 0.539876 1 N pz 4 -0.475097 1 N py + 20 0.455953 4 H s 3 0.358062 1 N px + + Vector 16 Occ=0.000000D+00 E= 5.299872D-01 + MO Center= 1.5D-01, 2.7D+00, 1.1D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.747480 5 H s 22 0.878573 5 H s + 9 -0.845652 1 N pz 6 0.737699 1 N s + 8 -0.665081 1 N py 5 0.556957 1 N pz + 4 0.438103 1 N py 7 0.387979 1 N px + 2 -0.365654 1 N s 3 -0.254586 1 N px + + + center of mass + -------------- + x = -0.04296788 y = 5.57709859 z = 2.75288345 + + moments of inertia (a.u.) + ------------------ + 35.842319343893 5.106300075028 6.526393780101 + 5.106300075028 29.952208058239 -11.246511479617 + 6.526393780101 -11.246511479617 24.498554029549 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.321979 1.483193 1.483193 -3.288365 + 1 0 1 0 6.055468 -30.076654 -30.076654 66.208776 + 1 0 0 1 3.360609 -16.550336 -16.550336 36.461282 + + 2 2 0 0 -2.908492 -5.045935 -5.045935 7.183377 + 2 1 1 0 -1.865897 8.876638 8.876638 -19.619174 + 2 1 0 1 -0.994472 4.859220 4.859220 -10.712911 + 2 0 2 0 33.571890 -185.478217 -185.478217 404.528325 + 2 0 1 1 20.180192 -99.461287 -99.461287 219.102767 + 2 0 0 2 8.113923 -59.294049 -59.294049 126.702020 + + + Parallel integral file used 1 records with 0 large values + + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.382214467 (-.148032E+06 kjoule/mol) + quantum energy adjusted -0.382214467 (-.100350E+04 kjoule/mol) + classical energy 0.068165671 (0.178969E+03 kjoule/mol) + total qmmm energy -0.314048796 (-.824535E+03 kjoule/mol) +------------------------------------------------------------------------ + + in mm_write_restart + out mm_write_restart + checkgrad 4 0.00211635 0.00211504 0.13125499E-05 0.04179972 0.010000 0.000025 + in task_qmmm_energy + in task_qmmm_energy_sp + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main + exiting out of qmmm_forces since interface is set qm + qmmm_energy_gradient doing energy + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + number of active qm atoms 0 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 6.0 434 + H 0.35 45 7.0 434 + H_L 0.35 45 7.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 11.7 + Time prior to 1st pass: 11.7 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47642488 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.3824908869 -7.13D+01 1.65D-04 1.52D-05 12.3 + d= 0,ls=0.0,diis 2 -56.3824931197 -2.23D-06 7.58D-05 5.48D-06 12.5 + d= 0,ls=0.0,diis 3 -56.3824932929 -1.73D-07 3.70D-05 3.98D-06 12.6 + d= 0,ls=0.0,diis 4 -56.3824937018 -4.09D-07 5.03D-06 4.42D-08 12.8 + + + Total DFT energy = -56.382493701769 + One electron energy = -102.445738116950 + Coulomb energy = 38.588109498193 + Exchange-Corr. energy = -7.470901570668 + Nuclear repulsion energy = 14.946036487657 + + Numeric. integr. density = 10.000000992072 + + Total iterative time = 1.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.425075D+01 + MO Center= -1.5D-01, 3.2D+00, 1.7D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.989982 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.107956D+00 + MO Center= -1.4D-01, 3.2D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.497342 1 N s 2 0.430460 1 N s + 1 -0.208907 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.424328D-01 + MO Center= -9.1D-02, 3.1D+00, 1.6D+00, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.394151 1 N pz 4 -0.295716 1 N py + 22 0.266639 5 H s 9 -0.236071 1 N pz + 8 -0.176775 1 N py 3 0.172494 1 N px + + Vector 4 Occ=2.000000D+00 E=-7.246770D-01 + MO Center= -3.2D-01, 3.1D+00, 1.9D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.327383 1 N pz 3 -0.297523 1 N px + 4 0.263468 1 N py 16 -0.219242 2 H s + 20 0.209784 4 H s 9 -0.208540 1 N pz + 7 -0.189338 1 N px 8 0.167366 1 N py + + Vector 5 Occ=2.000000D+00 E=-7.243144D-01 + MO Center= -7.8D-02, 3.4D+00, 1.8D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.384133 1 N px 4 0.332909 1 N py + 18 0.248496 3 H s 7 0.244750 1 N px + 8 0.211860 1 N py + + Vector 6 Occ=0.000000D+00 E=-2.628779D-01 + MO Center= -2.3D-01, 3.3D+00, 1.9D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.379517 1 N s 19 0.657639 3 H s + 21 0.657384 4 H s 17 0.646140 2 H s + 23 0.409080 5 H s 2 -0.312294 1 N s + + Vector 7 Occ=0.000000D+00 E=-2.009833D-01 + MO Center= -2.2D-01, 3.8D+00, 1.7D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.073368 3 H s 21 -0.898591 4 H s + 7 -0.679511 1 N px 3 -0.424858 1 N px + 8 -0.348712 1 N py 18 0.242122 3 H s + 4 -0.218013 1 N py 20 -0.202455 4 H s + 17 -0.177391 2 H s + + Vector 8 Occ=0.000000D+00 E=-2.001979D-01 + MO Center= -3.3D-01, 3.0D+00, 2.3D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.146066 2 H s 21 0.719919 4 H s + 8 -0.518120 1 N py 9 0.511014 1 N pz + 19 0.413666 3 H s 4 -0.322939 1 N py + 5 0.318752 1 N pz 16 -0.256454 2 H s + 7 0.239793 1 N px 20 0.162434 4 H s + + Vector 9 Occ=0.000000D+00 E=-1.589096D-01 + MO Center= 1.7D-01, 2.6D+00, 1.0D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.571527 5 H s 9 0.623501 1 N pz + 8 0.481801 1 N py 6 -0.438200 1 N s + 5 0.341902 1 N pz 17 -0.320544 2 H s + 19 -0.302987 3 H s 21 -0.302692 4 H s + 7 -0.280004 1 N px 4 0.264098 1 N py + + Vector 10 Occ=0.000000D+00 E= 3.247364D-01 + MO Center= -2.2D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.928973 1 N pz 8 -0.742422 1 N py + 22 -0.711525 5 H s 7 0.432177 1 N px + 5 0.396705 1 N pz 4 0.320228 1 N py + 20 0.247028 4 H s 18 0.241654 3 H s + 14 -0.241564 1 N dyz 16 0.234245 2 H s + + Vector 11 Occ=0.000000D+00 E= 3.488764D-01 + MO Center= -1.7D-01, 3.2D+00, 1.7D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.899014 1 N py 9 -0.719428 1 N pz + 16 0.672809 2 H s 4 -0.456796 1 N py + 18 -0.446356 3 H s 5 0.361998 1 N pz + 20 -0.216262 4 H s 14 -0.195297 1 N dyz + 15 0.160206 1 N dzz + + Vector 12 Occ=0.000000D+00 E= 3.498850D-01 + MO Center= -1.0D-01, 3.1D+00, 1.8D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.081353 1 N px 20 -0.645496 4 H s + 3 0.548459 1 N px 18 0.514680 3 H s + 9 -0.321707 1 N pz 11 0.255860 1 N dxy + 8 -0.232482 1 N py 5 0.161588 1 N pz + + Vector 13 Occ=0.000000D+00 E= 4.638847D-01 + MO Center= -2.8D-01, 3.5D+00, 2.0D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.201623 1 N s 19 0.865056 3 H s + 21 0.846004 4 H s 17 0.712832 2 H s + 18 -0.626096 3 H s 2 0.617743 1 N s + 20 -0.616768 4 H s 16 -0.561965 2 H s + 8 -0.469229 1 N py 9 -0.463926 1 N pz + + Vector 14 Occ=0.000000D+00 E= 4.728511D-01 + MO Center= -3.2D-01, 3.7D+00, 1.7D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.335023 3 H s 21 1.283533 4 H s + 7 1.207167 1 N px 3 -0.738453 1 N px + 18 0.542731 3 H s 20 -0.527510 4 H s + 8 0.494655 1 N py 4 -0.302932 1 N py + 11 0.171326 1 N dxy + + Vector 15 Occ=0.000000D+00 E= 4.736428D-01 + MO Center= -2.1D-01, 3.0D+00, 2.3D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.561160 2 H s 8 -0.915688 1 N py + 9 0.902016 1 N pz 21 0.764355 4 H s + 16 0.654446 2 H s 19 0.645213 3 H s + 4 0.562153 1 N py 5 -0.550242 1 N pz + 20 -0.294733 4 H s 7 0.264446 1 N px + + Vector 16 Occ=0.000000D+00 E= 5.299606D-01 + MO Center= 1.5D-01, 2.7D+00, 1.1D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.747637 5 H s 22 -0.878307 5 H s + 9 0.846578 1 N pz 6 -0.738728 1 N s + 8 0.667184 1 N py 5 -0.556699 1 N pz + 4 -0.439026 1 N py 7 -0.384175 1 N px + 2 0.366553 1 N s 3 0.253004 1 N px + + + center of mass + -------------- + x = -0.04262067 y = 5.57744580 z = 2.75288345 + + moments of inertia (a.u.) + ------------------ + 35.829246017023 5.114331783680 6.501916279220 + 5.114331783680 29.949217967806 -11.270988980498 + 6.501916279220 -11.270988980498 24.482490612245 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.318989 1.479688 1.479688 -3.278365 + 1 0 1 0 6.058802 -30.079987 -30.079987 66.218776 + 1 0 0 1 3.360251 -16.550516 -16.550516 36.461282 + + 2 2 0 0 -2.906809 -5.043182 -5.043182 7.179554 + 2 1 1 0 -1.855181 8.858308 8.858308 -19.571798 + 2 1 0 1 -0.974164 4.843465 4.843465 -10.661095 + 2 0 2 0 33.601639 -185.512630 -185.512630 404.626899 + 2 0 1 1 20.198707 -99.477938 -99.477938 219.154583 + 2 0 0 2 8.114461 -59.293780 -59.293780 126.702020 + + + Parallel integral file used 1 records with 0 large values + + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.382493702 (-.148032E+06 kjoule/mol) + quantum energy adjusted -0.382493702 (-.100424E+04 kjoule/mol) + classical energy 0.068106958 (0.178815E+03 kjoule/mol) + total qmmm energy -0.314386744 (-.825422E+03 kjoule/mol) +------------------------------------------------------------------------ + + in mm_write_restart + out mm_write_restart + in task_qmmm_energy + in task_qmmm_energy_sp + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main + exiting out of qmmm_forces since interface is set qm + qmmm_energy_gradient doing energy + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + number of active qm atoms 0 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 6.0 434 + H 0.35 45 7.0 434 + H_L 0.35 45 7.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 12.9 + Time prior to 1st pass: 12.9 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47643228 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.3818580490 -7.13D+01 2.78D-04 4.14D-05 13.4 + d= 0,ls=0.0,diis 2 -56.3818627975 -4.75D-06 1.42D-04 2.47D-05 13.6 + d= 0,ls=0.0,diis 3 -56.3818642558 -1.46D-06 6.08D-05 1.08D-05 13.8 + d= 0,ls=0.0,diis 4 -56.3818653667 -1.11D-06 7.44D-06 9.33D-08 13.9 + d= 0,ls=0.0,diis 5 -56.3818653779 -1.12D-08 5.91D-07 2.26D-10 14.1 + + + Total DFT energy = -56.381865377919 + One electron energy = -102.416169901275 + Coulomb energy = 38.574306070593 + Exchange-Corr. energy = -7.469255905049 + Nuclear repulsion energy = 14.929254357811 + + Numeric. integr. density = 10.000001184099 + + Total iterative time = 1.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.425083D+01 + MO Center= -1.5D-01, 3.2D+00, 1.7D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 -0.989985 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.107338D+00 + MO Center= -1.4D-01, 3.2D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.497715 1 N s 2 -0.430427 1 N s + 1 0.208913 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.416338D-01 + MO Center= -9.6D-02, 3.1D+00, 1.6D+00, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.378486 1 N pz 4 -0.311631 1 N py + 22 0.266573 5 H s 9 -0.226215 1 N pz + 8 -0.186636 1 N py 3 0.179507 1 N px + + Vector 4 Occ=2.000000D+00 E=-7.241977D-01 + MO Center= -6.2D-02, 3.4D+00, 1.8D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 -0.359190 1 N px 4 -0.349275 1 N py + 18 -0.246936 3 H s 7 -0.228693 1 N px + 8 -0.222719 1 N py + + Vector 5 Occ=2.000000D+00 E=-7.239270D-01 + MO Center= -3.3D-01, 3.1D+00, 1.9D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.334687 1 N pz 3 0.323344 1 N px + 4 -0.219602 1 N py 20 -0.216880 4 H s + 9 0.213135 1 N pz 16 0.212173 2 H s + 7 0.206063 1 N px + + Vector 6 Occ=0.000000D+00 E=-2.635026D-01 + MO Center= -2.3D-01, 3.3D+00, 1.9D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.374319 1 N s 17 0.660842 2 H s + 19 0.650483 3 H s 21 0.648060 4 H s + 23 0.404153 5 H s 2 -0.312192 1 N s + + Vector 7 Occ=0.000000D+00 E=-2.014451D-01 + MO Center= -2.5D-01, 3.0D+00, 2.3D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.142067 2 H s 21 0.643452 4 H s + 8 -0.540769 1 N py 19 0.512298 3 H s + 9 0.509917 1 N pz 4 -0.338928 1 N py + 5 0.319343 1 N pz 16 -0.259066 2 H s + 7 0.174769 1 N px + + Vector 8 Occ=0.000000D+00 E=-2.007826D-01 + MO Center= -3.0D-01, 3.8D+00, 1.7D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.033012 3 H s 21 -0.958448 4 H s + 7 -0.698060 1 N px 3 -0.436313 1 N px + 8 -0.302013 1 N py 18 0.232899 3 H s + 20 -0.215875 4 H s 4 -0.188760 1 N py + + Vector 9 Occ=0.000000D+00 E=-1.590343D-01 + MO Center= 1.7D-01, 2.6D+00, 1.0D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.572529 5 H s 9 0.613248 1 N pz + 8 0.490216 1 N py 6 -0.445563 1 N s + 5 0.336492 1 N pz 21 -0.311793 4 H s + 19 -0.309170 3 H s 17 -0.293901 2 H s + 7 -0.282970 1 N px 4 0.269116 1 N py + + Vector 10 Occ=0.000000D+00 E= 3.244396D-01 + MO Center= -2.2D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.939606 1 N pz 8 -0.728010 1 N py + 22 -0.708595 5 H s 7 0.419486 1 N px + 5 0.406303 1 N pz 4 0.311791 1 N py + 16 0.250134 2 H s 14 -0.244039 1 N dyz + 18 0.242765 3 H s 20 0.238954 4 H s + + Vector 11 Occ=0.000000D+00 E= 3.499022D-01 + MO Center= -9.4D-02, 3.1D+00, 1.8D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.086186 1 N px 20 -0.653377 4 H s + 3 0.550574 1 N px 18 0.498444 3 H s + 9 -0.329881 1 N pz 11 0.250700 1 N dxy + 8 -0.194256 1 N py 5 0.168717 1 N pz + 16 0.152848 2 H s + + Vector 12 Occ=0.000000D+00 E= 3.511214D-01 + MO Center= -1.8D-01, 3.2D+00, 1.7D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.924532 1 N py 9 -0.687465 1 N pz + 16 0.662576 2 H s 18 -0.468753 3 H s + 4 -0.467668 1 N py 5 0.350952 1 N pz + 20 -0.202461 4 H s 14 -0.193258 1 N dyz + 15 0.159975 1 N dzz + + Vector 13 Occ=0.000000D+00 E= 4.629897D-01 + MO Center= -2.6D-01, 3.3D+00, 2.1D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.199289 1 N s 17 -0.902943 2 H s + 19 -0.767395 3 H s 21 -0.753953 4 H s + 16 0.639647 2 H s 2 -0.616501 1 N s + 18 0.582721 3 H s 20 0.579039 4 H s + 9 0.575162 1 N pz 8 0.351277 1 N py + + Vector 14 Occ=0.000000D+00 E= 4.722878D-01 + MO Center= -1.5D-01, 3.1D+00, 2.2D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.455977 2 H s 8 -1.012917 1 N py + 19 0.874754 3 H s 9 0.812961 1 N pz + 21 0.732766 4 H s 4 0.617852 1 N py + 16 0.579270 2 H s 5 -0.499362 1 N pz + 18 -0.375391 3 H s 20 -0.317206 4 H s + + Vector 15 Occ=0.000000D+00 E= 4.729759D-01 + MO Center= -4.0D-01, 3.7D+00, 1.7D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.356334 4 H s 19 -1.261097 3 H s + 7 1.227750 1 N px 3 -0.751211 1 N px + 20 -0.556839 4 H s 18 0.513610 3 H s + 8 0.399098 1 N py 4 -0.244424 1 N py + 9 0.236461 1 N pz 11 0.168002 1 N dxy + + Vector 16 Occ=0.000000D+00 E= 5.300198D-01 + MO Center= 1.5D-01, 2.7D+00, 1.1D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.747064 5 H s 22 0.879400 5 H s + 9 -0.844786 1 N pz 6 0.737698 1 N s + 8 -0.663729 1 N py 5 0.557515 1 N pz + 4 0.437578 1 N py 7 0.385185 1 N px + 2 -0.365060 1 N s 3 -0.253626 1 N px + + + center of mass + -------------- + x = -0.04262067 y = 5.57675138 z = 2.75288345 + + moments of inertia (a.u.) + ------------------ + 35.855587237256 5.111438976493 6.501916279220 + 5.111438976493 29.949217967806 -11.222033978736 + 6.501916279220 -11.222033978736 24.508831832478 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.318841 1.479762 1.479762 -3.278365 + 1 0 1 0 6.052037 -30.073369 -30.073369 66.198776 + 1 0 0 1 3.360924 -16.550179 -16.550179 36.461282 + + 2 2 0 0 -2.910544 -5.045049 -5.045049 7.179554 + 2 1 1 0 -1.852543 8.857766 8.857766 -19.568075 + 2 1 0 1 -0.973694 4.843701 4.843701 -10.661095 + 2 0 2 0 33.539643 -185.445154 -185.445154 404.429952 + 2 0 1 1 20.160855 -99.445047 -99.445047 219.050950 + 2 0 0 2 8.112306 -59.294857 -59.294857 126.702020 + + + Parallel integral file used 1 records with 0 large values + + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.381865378 (-.148031E+06 kjoule/mol) + quantum energy adjusted -0.381865378 (-.100259E+04 kjoule/mol) + classical energy 0.068200760 (0.179061E+03 kjoule/mol) + total qmmm energy -0.313664618 (-.823526E+03 kjoule/mol) +------------------------------------------------------------------------ + + in mm_write_restart + out mm_write_restart + checkgrad 5 -0.03611086 -0.03610627 0.45828001E-05 0.06144475 0.010000 -0.000355 + in task_qmmm_energy + in task_qmmm_energy_sp + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main + exiting out of qmmm_forces since interface is set qm + qmmm_energy_gradient doing energy + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + number of active qm atoms 0 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 6.0 434 + H 0.35 45 7.0 434 + H_L 0.35 45 7.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 14.2 + Time prior to 1st pass: 14.2 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47642681 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.3816472415 -7.13D+01 1.53D-04 1.34D-05 14.7 + d= 0,ls=0.0,diis 2 -56.3816492971 -2.06D-06 6.86D-05 3.91D-06 14.9 + d= 0,ls=0.0,diis 3 -56.3816493593 -6.21D-08 3.45D-05 3.53D-06 15.1 + d= 0,ls=0.0,diis 4 -56.3816497230 -3.64D-07 4.43D-06 3.59D-08 15.2 + + + Total DFT energy = -56.381649722985 + One electron energy = -102.405115425226 + Coulomb energy = 38.568979201739 + Exchange-Corr. energy = -7.468630149725 + Nuclear repulsion energy = 14.923116650227 + + Numeric. integr. density = 10.000001148234 + + Total iterative time = 1.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.425088D+01 + MO Center= -1.5D-01, 3.2D+00, 1.7D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 -0.989986 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.107095D+00 + MO Center= -1.4D-01, 3.2D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.497899 1 N s 2 -0.430443 1 N s + 1 0.208929 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.418428D-01 + MO Center= -9.4D-02, 3.1D+00, 1.6D+00, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.384227 1 N pz 4 0.306342 1 N py + 22 -0.266600 5 H s 9 0.230018 1 N pz + 8 0.183217 1 N py 3 -0.176026 1 N px + + Vector 4 Occ=2.000000D+00 E=-7.240622D-01 + MO Center= -2.6D-01, 3.4D+00, 1.7D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.482727 1 N px 7 0.307352 1 N px + 20 -0.225420 4 H s 18 0.202338 3 H s + + Vector 5 Occ=2.000000D+00 E=-7.233120D-01 + MO Center= -1.4D-01, 3.1D+00, 2.0D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -0.391509 1 N py 5 0.331068 1 N pz + 8 -0.249713 1 N py 16 0.247206 2 H s + 9 0.211404 1 N pz + + Vector 6 Occ=0.000000D+00 E=-2.636459D-01 + MO Center= -2.3D-01, 3.3D+00, 1.9D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.373199 1 N s 17 0.665692 2 H s + 19 0.646462 3 H s 21 0.645659 4 H s + 23 0.404620 5 H s 2 -0.312156 1 N s + + Vector 7 Occ=0.000000D+00 E=-2.021972D-01 + MO Center= -1.5D-01, 3.1D+00, 2.3D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.134738 2 H s 19 0.630382 3 H s + 8 -0.570252 1 N py 21 0.533775 4 H s + 9 0.495742 1 N pz 4 -0.358035 1 N py + 5 0.311346 1 N pz 16 -0.259203 2 H s + + Vector 8 Occ=0.000000D+00 E=-2.007033D-01 + MO Center= -4.1D-01, 3.7D+00, 1.7D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.025624 4 H s 19 0.967938 3 H s + 7 -0.713625 1 N px 3 -0.446194 1 N px + 8 -0.237987 1 N py 20 -0.230891 4 H s + 18 0.218104 3 H s + + Vector 9 Occ=0.000000D+00 E=-1.588576D-01 + MO Center= 1.7D-01, 2.6D+00, 1.0D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.572666 5 H s 9 0.614078 1 N pz + 8 0.490472 1 N py 6 -0.445513 1 N s + 5 0.336958 1 N pz 21 -0.310041 4 H s + 19 -0.309439 3 H s 17 -0.296780 2 H s + 7 -0.282199 1 N px 4 0.269103 1 N py + + Vector 10 Occ=0.000000D+00 E= 3.250662D-01 + MO Center= -2.2D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.916348 1 N pz 8 0.755995 1 N py + 22 0.710782 5 H s 7 -0.432688 1 N px + 5 -0.392440 1 N pz 4 -0.325978 1 N py + 20 -0.251167 4 H s 18 -0.248425 3 H s + 14 0.238657 1 N dyz 16 -0.224905 2 H s + + Vector 11 Occ=0.000000D+00 E= 3.500894D-01 + MO Center= -1.3D-01, 3.1D+00, 1.8D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.051098 1 N px 18 0.612522 3 H s + 20 -0.567466 4 H s 3 0.532796 1 N px + 8 -0.455616 1 N py 11 0.274426 1 N dxy + 4 0.231270 1 N py + + Vector 12 Occ=0.000000D+00 E= 3.509958D-01 + MO Center= -1.4D-01, 3.2D+00, 1.7D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.797103 1 N py 9 0.787055 1 N pz + 16 -0.687473 2 H s 4 0.408032 1 N py + 5 -0.399995 1 N pz 20 0.373145 4 H s + 18 0.294406 3 H s 7 0.256460 1 N px + 14 0.193827 1 N dyz 15 -0.160957 1 N dzz + + Vector 13 Occ=0.000000D+00 E= 4.624577D-01 + MO Center= -2.5D-01, 3.3D+00, 2.1D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.195963 1 N s 17 0.969111 2 H s + 19 0.728799 3 H s 21 0.714973 4 H s + 16 -0.665457 2 H s 2 0.613977 1 N s + 9 -0.608435 1 N pz 18 -0.569062 3 H s + 20 -0.562825 4 H s 5 0.337770 1 N pz + + Vector 14 Occ=0.000000D+00 E= 4.718518D-01 + MO Center= -1.8D-01, 3.2D+00, 2.2D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.412048 2 H s 8 1.018430 1 N py + 19 -0.887568 3 H s 21 -0.790681 4 H s + 9 -0.789622 1 N pz 4 -0.620334 1 N py + 16 -0.549945 2 H s 5 0.486456 1 N pz + 18 0.392963 3 H s 20 0.353271 4 H s + + Vector 15 Occ=0.000000D+00 E= 4.730343D-01 + MO Center= -3.8D-01, 3.7D+00, 1.7D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.344630 4 H s 19 1.274730 3 H s + 7 -1.225161 1 N px 3 0.749626 1 N px + 20 0.552414 4 H s 18 -0.518694 3 H s + 8 -0.416671 1 N py 4 0.255216 1 N py + 9 -0.220218 1 N pz 11 -0.168596 1 N dxy + + Vector 16 Occ=0.000000D+00 E= 5.300393D-01 + MO Center= 1.5D-01, 2.7D+00, 1.1D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.747475 5 H s 22 -0.878380 5 H s + 9 0.846767 1 N pz 6 -0.733731 1 N s + 8 0.667230 1 N py 5 -0.558426 1 N pz + 4 -0.438622 1 N py 7 -0.384972 1 N px + 2 0.363097 1 N s 3 0.253426 1 N px + + + center of mass + -------------- + x = -0.04262067 y = 5.57709859 z = 2.75323066 + + moments of inertia (a.u.) + ------------------ + 35.891371628901 5.112885380087 6.503362682814 + 5.112885380087 29.998270252814 -11.239926174559 + 6.503362682814 -11.239926174559 24.495563939115 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.318863 1.479751 1.479751 -3.278365 + 1 0 1 0 6.054910 -30.076933 -30.076933 66.208776 + 1 0 0 1 3.364529 -16.553376 -16.553376 36.471282 + + 2 2 0 0 -2.912492 -5.046023 -5.046023 7.179554 + 2 1 1 0 -1.853601 8.858168 8.858168 -19.569937 + 2 1 0 1 -0.974590 4.844183 4.844183 -10.662956 + 2 0 2 0 33.560209 -185.484058 -185.484058 404.528325 + 2 0 1 1 20.197055 -99.477474 -99.477474 219.152003 + 2 0 0 2 8.154874 -59.325439 -59.325439 126.805752 + + + Parallel integral file used 1 records with 0 large values + + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.381649723 (-.148030E+06 kjoule/mol) + quantum energy adjusted -0.381649723 (-.100202E+04 kjoule/mol) + classical energy 0.068241723 (0.179169E+03 kjoule/mol) + total qmmm energy -0.313408000 (-.822853E+03 kjoule/mol) +------------------------------------------------------------------------ + + in mm_write_restart + out mm_write_restart + in task_qmmm_energy + in task_qmmm_energy_sp + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main + exiting out of qmmm_forces since interface is set qm + qmmm_energy_gradient doing energy + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + number of active qm atoms 0 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 6.0 434 + H 0.35 45 7.0 434 + H_L 0.35 45 7.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 15.3 + Time prior to 1st pass: 15.3 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47642133 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.3826892322 -7.13D+01 4.03D-04 8.04D-05 15.9 + d= 0,ls=0.0,diis 2 -56.3826949512 -5.72D-06 2.18D-04 7.36D-05 16.0 + d= 0,ls=0.0,diis 3 -56.3827009111 -5.96D-06 7.51D-05 1.67D-05 16.2 + d= 0,ls=0.0,diis 4 -56.3827026318 -1.72D-06 9.09D-06 1.37D-07 16.4 + d= 0,ls=0.0,diis 5 -56.3827026478 -1.60D-08 1.15D-06 8.01D-10 16.6 + + + Total DFT energy = -56.382702647806 + One electron energy = -102.456461940413 + Coulomb energy = 38.592952064855 + Exchange-Corr. energy = -7.471475191489 + Nuclear repulsion energy = 14.952282419241 + + Numeric. integr. density = 9.999999980752 + + Total iterative time = 1.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.425071D+01 + MO Center= -1.5D-01, 3.2D+00, 1.7D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.989982 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.108204D+00 + MO Center= -1.4D-01, 3.2D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.497151 1 N s 2 -0.430445 1 N s + 1 0.208890 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.422027D-01 + MO Center= -9.3D-02, 3.1D+00, 1.6D+00, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.388760 1 N pz 4 -0.300865 1 N py + 22 0.266752 5 H s 9 -0.232490 1 N pz + 8 -0.180095 1 N py 3 0.176197 1 N px + + Vector 4 Occ=2.000000D+00 E=-7.253167D-01 + MO Center= -1.5D-01, 3.1D+00, 2.0D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.389309 1 N py 5 -0.330866 1 N pz + 8 0.247612 1 N py 16 -0.247322 2 H s + 9 -0.210209 1 N pz + + Vector 5 Occ=2.000000D+00 E=-7.244538D-01 + MO Center= -2.4D-01, 3.4D+00, 1.7D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 -0.480248 1 N px 7 -0.305985 1 N px + 20 0.220667 4 H s 18 -0.208309 3 H s + 4 -0.159571 1 N py + + Vector 6 Occ=0.000000D+00 E=-2.627482D-01 + MO Center= -2.3D-01, 3.3D+00, 1.9D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.380382 1 N s 19 0.661413 3 H s + 21 0.659611 4 H s 17 0.641379 2 H s + 23 0.408551 5 H s 2 -0.312290 1 N s + + Vector 7 Occ=0.000000D+00 E=-2.010458D-01 + MO Center= -3.6D-01, 3.8D+00, 1.7D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.997763 3 H s 21 0.997705 4 H s + 7 0.707904 1 N px 3 0.442427 1 N px + 8 0.266357 1 N py 18 -0.225165 3 H s + 20 0.224902 4 H s 4 0.166456 1 N py + + Vector 8 Occ=0.000000D+00 E=-1.994391D-01 + MO Center= -1.9D-01, 3.0D+00, 2.4D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.168068 2 H s 21 0.571337 4 H s + 19 0.568630 3 H s 8 -0.566693 1 N py + 9 0.501170 1 N pz 4 -0.352600 1 N py + 5 0.311712 1 N pz 16 -0.259539 2 H s + + Vector 9 Occ=0.000000D+00 E=-1.590897D-01 + MO Center= 1.7D-01, 2.6D+00, 1.0D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.571408 5 H s 9 -0.622831 1 N pz + 8 -0.481324 1 N py 6 0.438161 1 N s + 5 -0.341526 1 N pz 17 0.318084 2 H s + 21 0.304348 4 H s 19 0.302536 3 H s + 7 0.280775 1 N px 4 -0.263991 1 N py + + Vector 10 Occ=0.000000D+00 E= 3.240801D-01 + MO Center= -2.2D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.953475 1 N pz 8 0.712135 1 N py + 22 0.708973 5 H s 7 -0.418244 1 N px + 5 -0.411060 1 N pz 4 -0.305037 1 N py + 16 -0.260707 2 H s 14 0.247156 1 N dyz + 18 -0.235220 3 H s 20 -0.233943 4 H s + + Vector 11 Occ=0.000000D+00 E= 3.489858D-01 + MO Center= -1.2D-01, 3.2D+00, 1.7D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.781249 1 N py 9 -0.751353 1 N pz + 16 0.664645 2 H s 20 -0.450429 4 H s + 7 -0.400118 1 N px 4 -0.391965 1 N py + 5 0.379913 1 N pz 18 -0.233551 3 H s + 3 0.201703 1 N px 14 -0.173690 1 N dyz + + Vector 12 Occ=0.000000D+00 E= 3.497410D-01 + MO Center= -1.5D-01, 3.1D+00, 1.7D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.010635 1 N px 18 -0.645131 3 H s + 8 0.551503 1 N py 20 0.517198 4 H s + 3 -0.512792 1 N px 4 -0.279023 1 N py + 11 -0.277828 1 N dxy + + Vector 13 Occ=0.000000D+00 E= 4.642737D-01 + MO Center= -2.9D-01, 3.5D+00, 1.9D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.195287 1 N s 19 -0.895904 3 H s + 21 -0.877501 4 H s 17 -0.642587 2 H s + 18 0.634482 3 H s 20 0.627780 4 H s + 2 -0.615397 1 N s 16 0.532683 2 H s + 8 0.516630 1 N py 9 0.428029 1 N pz + + Vector 14 Occ=0.000000D+00 E= 4.727916D-01 + MO Center= -3.4D-01, 3.7D+00, 1.7D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.317232 3 H s 21 -1.303655 4 H s + 7 -1.213666 1 N px 3 0.742430 1 N px + 18 -0.536085 3 H s 20 0.535242 4 H s + 8 -0.469840 1 N py 4 0.287684 1 N py + 9 -0.173650 1 N pz 11 -0.170733 1 N dxy + + Vector 15 Occ=0.000000D+00 E= 4.742513D-01 + MO Center= -1.7D-01, 2.9D+00, 2.4D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.594616 2 H s 9 0.918510 1 N pz + 8 -0.907611 1 N py 21 0.691755 4 H s + 16 0.679119 2 H s 19 0.640103 3 H s + 5 -0.559166 1 N pz 4 0.558492 1 N py + 20 -0.253342 4 H s 18 -0.232454 3 H s + + Vector 16 Occ=0.000000D+00 E= 5.299433D-01 + MO Center= 1.5D-01, 2.7D+00, 1.1D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.747146 5 H s 22 -0.879364 5 H s + 9 0.844276 1 N pz 6 -0.742962 1 N s + 8 0.663807 1 N py 5 -0.555589 1 N pz + 4 -0.438088 1 N py 7 -0.384389 1 N px + 2 0.368659 1 N s 3 0.253209 1 N px + + + center of mass + -------------- + x = -0.04262067 y = 5.57709859 z = 2.75253624 + + moments of inertia (a.u.) + ------------------ + 35.793461625377 5.112885380087 6.500469875627 + 5.112885380087 29.900360249290 -11.253096784676 + 6.500469875627 -11.253096784676 24.495563939115 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.318960 1.479702 1.479702 -3.278365 + 1 0 1 0 6.055928 -30.076424 -30.076424 66.208776 + 1 0 0 1 3.356672 -16.547305 -16.547305 36.451282 + + 2 2 0 0 -2.904862 -5.042208 -5.042208 7.179554 + 2 1 1 0 -1.854084 8.857926 8.857926 -19.569937 + 2 1 0 1 -0.973256 4.842989 4.842989 -10.659234 + 2 0 2 0 33.580984 -185.473671 -185.473671 404.528325 + 2 0 1 1 20.162627 -99.445451 -99.445451 219.053530 + 2 0 0 2 8.072213 -59.263137 -59.263137 126.598487 + + + Parallel integral file used 1 records with 0 large values + + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.382702648 (-.148033E+06 kjoule/mol) + quantum energy adjusted -0.382702648 (-.100479E+04 kjoule/mol) + classical energy 0.068062682 (0.178699E+03 kjoule/mol) + total qmmm energy -0.314639966 (-.826087E+03 kjoule/mol) +------------------------------------------------------------------------ + + in mm_write_restart + out mm_write_restart + checkgrad 6 0.06161577 0.06159828 0.17485472E-04 0.07842435 0.010000 0.000624 + in task_qmmm_energy + in task_qmmm_energy_sp + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main + exiting out of qmmm_forces since interface is set qm + qmmm_energy_gradient doing energy + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + number of active qm atoms 0 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 6.0 434 + H 0.35 45 7.0 434 + H_L 0.35 45 7.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 16.6 + Time prior to 1st pass: 16.6 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47642670 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.3818219483 -7.13D+01 2.82D-04 3.38D-05 17.2 + d= 0,ls=0.0,diis 2 -56.3818226193 -6.71D-07 1.55D-04 4.80D-05 17.4 + d= 0,ls=0.0,diis 3 -56.3818271813 -4.56D-06 3.71D-05 4.13D-06 17.5 + d= 0,ls=0.0,diis 4 -56.3818276099 -4.29D-07 4.04D-06 2.49D-08 17.7 + + + Total DFT energy = -56.381827609887 + One electron energy = -102.414129461168 + Coulomb energy = 38.573258427725 + Exchange-Corr. energy = -7.469133975714 + Nuclear repulsion energy = 14.928177399269 + + Numeric. integr. density = 10.000001100999 + + Total iterative time = 1.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.425084D+01 + MO Center= -1.5D-01, 3.2D+00, 1.7D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.989985 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.107296D+00 + MO Center= -1.4D-01, 3.2D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.497748 1 N s 2 0.430430 1 N s + 1 -0.208916 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.416760D-01 + MO Center= -9.7D-02, 3.1D+00, 1.6D+00, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.390081 1 N pz 4 0.295729 1 N py + 22 -0.266581 5 H s 9 0.233480 1 N pz + 3 -0.181510 1 N px 8 0.176729 1 N py + + Vector 4 Occ=2.000000D+00 E=-7.242718D-01 + MO Center= -3.6D-01, 3.2D+00, 1.8D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.442617 1 N px 7 0.282051 1 N px + 5 0.254547 1 N pz 20 -0.246866 4 H s + 9 0.162041 1 N pz + + Vector 5 Occ=2.000000D+00 E=-7.237183D-01 + MO Center= -2.7D-02, 3.3D+00, 1.9D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.419385 1 N py 8 0.267209 1 N py + 5 -0.228326 1 N pz 18 0.225048 3 H s + 16 -0.203053 2 H s 3 0.191720 1 N px + + Vector 6 Occ=0.000000D+00 E=-2.635275D-01 + MO Center= -2.2D-01, 3.3D+00, 1.9D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.374121 1 N s 19 0.662352 3 H s + 21 0.649051 4 H s 17 0.647686 2 H s + 23 0.404257 5 H s 2 -0.312184 1 N s + + Vector 7 Occ=0.000000D+00 E=-2.016655D-01 + MO Center= 1.5D-01, 3.6D+00, 2.0D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.130287 3 H s 17 -0.717739 2 H s + 8 -0.557420 1 N py 7 -0.473044 1 N px + 21 -0.430217 4 H s 4 -0.349356 1 N py + 3 -0.296656 1 N px 18 0.256947 3 H s + 9 0.218021 1 N pz 16 -0.161574 2 H s + + Vector 8 Occ=0.000000D+00 E=-2.006828D-01 + MO Center= -7.1D-01, 3.1D+00, 2.0D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.071381 4 H s 17 -0.904066 2 H s + 7 0.541403 1 N px 9 0.463996 1 N pz + 3 0.338346 1 N px 5 0.290014 1 N pz + 8 -0.277405 1 N py 20 0.241222 4 H s + 16 -0.203610 2 H s 4 -0.173250 1 N py + + Vector 9 Occ=0.000000D+00 E=-1.590028D-01 + MO Center= 1.7D-01, 2.6D+00, 1.0D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.572538 5 H s 9 0.619767 1 N pz + 8 0.480812 1 N py 6 -0.445503 1 N s + 5 0.340231 1 N pz 17 -0.311836 2 H s + 21 -0.309661 4 H s 19 -0.293690 3 H s + 7 -0.285191 1 N px 4 0.263774 1 N py + + Vector 10 Occ=0.000000D+00 E= 3.245580D-01 + MO Center= -2.2D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.928345 1 N pz 8 0.738777 1 N py + 22 0.709051 5 H s 7 -0.427892 1 N px + 5 -0.398525 1 N pz 4 -0.319604 1 N py + 20 -0.246870 4 H s 18 -0.245096 3 H s + 14 0.241318 1 N dyz 16 -0.238593 2 H s + + Vector 11 Occ=0.000000D+00 E= 3.499012D-01 + MO Center= -1.2D-01, 3.2D+00, 1.7D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.782692 1 N pz 8 0.733465 1 N py + 16 0.667404 2 H s 20 -0.459830 4 H s + 7 -0.418613 1 N px 5 0.395846 1 N pz + 4 -0.373851 1 N py 3 0.211950 1 N px + 18 -0.204533 3 H s 14 -0.179572 1 N dyz + + Vector 12 Occ=0.000000D+00 E= 3.511225D-01 + MO Center= -1.5D-01, 3.1D+00, 1.7D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.001691 1 N px 18 0.650095 3 H s + 8 -0.570069 1 N py 3 0.507758 1 N px + 20 -0.504990 4 H s 4 0.291132 1 N py + 11 0.278778 1 N dxy + + Vector 13 Occ=0.000000D+00 E= 4.628880D-01 + MO Center= -1.9D-01, 3.5D+00, 2.0D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.198234 1 N s 19 0.925986 3 H s + 17 0.750717 2 H s 21 0.744549 4 H s + 18 -0.649088 3 H s 2 0.615806 1 N s + 16 -0.577944 2 H s 20 -0.572920 4 H s + 9 -0.498822 1 N pz 8 -0.475866 1 N py + + Vector 14 Occ=0.000000D+00 E= 4.721774D-01 + MO Center= -1.4D-03, 3.6D+00, 1.9D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.442664 3 H s 7 -0.940570 1 N px + 8 -0.851925 1 N py 17 -0.844084 2 H s + 21 -0.789998 4 H s 3 0.574034 1 N px + 18 -0.569592 3 H s 4 0.523201 1 N py + 16 0.367160 2 H s 20 0.345055 4 H s + + Vector 15 Occ=0.000000D+00 E= 4.730272D-01 + MO Center= -6.0D-01, 3.1D+00, 2.1D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.329073 4 H s 17 -1.291762 2 H s + 9 0.835020 1 N pz 7 0.821265 1 N px + 8 -0.592791 1 N py 20 -0.544818 4 H s + 16 0.526954 2 H s 5 -0.511120 1 N pz + 3 -0.502466 1 N px 4 0.362743 1 N py + + Vector 16 Occ=0.000000D+00 E= 5.300206D-01 + MO Center= 1.5D-01, 2.7D+00, 1.1D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.747149 5 H s 22 0.879203 5 H s + 9 -0.846332 1 N pz 6 0.736957 1 N s + 8 -0.664246 1 N py 5 0.557659 1 N pz + 4 0.438528 1 N py 7 0.382843 1 N px + 2 -0.364695 1 N s 3 -0.252355 1 N px + + + center of mass + -------------- + x = -0.04227346 y = 5.57709859 z = 2.75288345 + + moments of inertia (a.u.) + ------------------ + 35.842319343893 5.090483996506 6.495112659454 + 5.090483996506 29.968971878391 -11.246511479617 + 6.495112659454 -11.246511479617 24.515317849700 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.315483 1.476441 1.476441 -3.268365 + 1 0 1 0 6.055848 -30.076464 -30.076464 66.208776 + 1 0 0 1 3.360563 -16.550360 -16.550360 36.461282 + + 2 2 0 0 -2.899480 -5.048893 -5.048893 7.198305 + 2 1 1 0 -1.824493 8.833722 8.833722 -19.491938 + 2 1 0 1 -0.961723 4.832546 4.832546 -10.626815 + 2 0 2 0 33.572291 -185.478017 -185.478017 404.528325 + 2 0 1 1 20.180933 -99.460917 -99.460917 219.102767 + 2 0 0 2 8.110545 -59.295737 -59.295737 126.702020 + + + Parallel integral file used 1 records with 0 large values + + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.381827610 (-.148030E+06 kjoule/mol) + quantum energy adjusted -0.381827610 (-.100249E+04 kjoule/mol) + classical energy 0.068195720 (0.179048E+03 kjoule/mol) + total qmmm energy -0.313631890 (-.823441E+03 kjoule/mol) +------------------------------------------------------------------------ + + in mm_write_restart + out mm_write_restart + in task_qmmm_energy + in task_qmmm_energy_sp + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main + exiting out of qmmm_forces since interface is set qm + qmmm_energy_gradient doing energy + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + number of active qm atoms 0 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 6.0 434 + H 0.35 45 7.0 434 + H_L 0.35 45 7.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 17.7 + Time prior to 1st pass: 17.7 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47642144 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.3825223279 -7.13D+01 2.98D-04 4.68D-05 18.3 + d= 0,ls=0.0,diis 2 -56.3825272817 -4.95D-06 1.55D-04 3.12D-05 18.5 + d= 0,ls=0.0,diis 3 -56.3825293308 -2.05D-06 6.32D-05 1.16D-05 18.7 + d= 0,ls=0.0,diis 4 -56.3825305305 -1.20D-06 7.82D-06 1.02D-07 18.8 + d= 0,ls=0.0,diis 5 -56.3825305427 -1.22D-08 7.06D-07 3.18D-10 19.0 + + + Total DFT energy = -56.382530542702 + One electron energy = -102.447384691705 + Coulomb energy = 38.588699256972 + Exchange-Corr. energy = -7.470973305519 + Nuclear repulsion energy = 14.947128197550 + + Numeric. integr. density = 10.000000398295 + + Total iterative time = 1.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.425075D+01 + MO Center= -1.5D-01, 3.2D+00, 1.7D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 -0.989982 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.108000D+00 + MO Center= -1.4D-01, 3.2D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.497308 1 N s 2 0.430457 1 N s + 1 -0.208904 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.423876D-01 + MO Center= -9.0D-02, 3.1D+00, 1.6D+00, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.382420 1 N pz 4 0.311776 1 N py + 22 -0.266668 5 H s 9 0.228730 1 N pz + 8 0.186756 1 N py 3 -0.170691 1 N px + + Vector 4 Occ=2.000000D+00 E=-7.248436D-01 + MO Center= -4.7D-02, 3.2D+00, 1.9D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.412601 1 N py 5 -0.274843 1 N pz + 8 0.262756 1 N py 16 -0.223434 2 H s + 18 0.205591 3 H s 9 -0.174835 1 N pz + + Vector 5 Occ=2.000000D+00 E=-7.242897D-01 + MO Center= -3.5D-01, 3.3D+00, 1.7D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.466493 1 N px 7 0.296917 1 N px + 20 -0.248236 4 H s 5 0.217635 1 N pz + + Vector 6 Occ=0.000000D+00 E=-2.628555D-01 + MO Center= -2.4D-01, 3.3D+00, 1.9D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.379679 1 N s 17 -0.659010 2 H s + 21 -0.656442 4 H s 19 -0.645953 3 H s + 23 -0.408974 5 H s 2 0.312296 1 N s + + Vector 7 Occ=0.000000D+00 E=-2.009381D-01 + MO Center= -7.2D-01, 3.2D+00, 2.0D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.085597 4 H s 17 -0.877567 2 H s + 7 0.558495 1 N px 9 0.455510 1 N pz + 3 0.349085 1 N px 5 0.284667 1 N pz + 8 -0.255653 1 N py 20 0.244647 4 H s + 19 -0.208134 3 H s 16 -0.197834 2 H s + + Vector 8 Occ=0.000000D+00 E=-2.001199D-01 + MO Center= 1.8D-01, 3.6D+00, 2.0D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.141730 3 H s 17 0.743993 2 H s + 8 0.565932 1 N py 7 0.456334 1 N px + 21 0.383246 4 H s 4 0.352907 1 N py + 3 0.284374 1 N px 18 -0.255252 3 H s + 9 -0.242816 1 N pz 16 0.167716 2 H s + + Vector 9 Occ=0.000000D+00 E=-1.589438D-01 + MO Center= 1.7D-01, 2.6D+00, 1.0D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.571518 5 H s 9 -0.616737 1 N pz + 8 -0.491567 1 N py 6 0.438235 1 N s + 5 -0.338034 1 N pz 19 0.319111 3 H s + 21 0.304871 4 H s 17 0.301958 2 H s + 7 0.277691 1 N px 4 -0.269636 1 N py + + Vector 10 Occ=0.000000D+00 E= 3.246186D-01 + MO Center= -2.2D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.941198 1 N pz 8 -0.730549 1 N py + 22 -0.711097 5 H s 7 0.423867 1 N px + 5 0.404935 1 N pz 4 0.311867 1 N py + 16 0.246654 2 H s 14 -0.244527 1 N dyz + 20 0.238896 4 H s 18 0.238781 3 H s + + Vector 11 Occ=0.000000D+00 E= 3.487237D-01 + MO Center= -1.4D-01, 3.1D+00, 1.8D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.026815 1 N px 18 0.633392 3 H s + 20 -0.537573 4 H s 3 0.520914 1 N px + 8 -0.515204 1 N py 11 0.275160 1 N dxy + 4 0.259402 1 N py + + Vector 12 Occ=0.000000D+00 E= 3.500342D-01 + MO Center= -1.3D-01, 3.2D+00, 1.7D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.792676 1 N py 9 0.763772 1 N pz + 16 -0.675968 2 H s 20 0.419511 4 H s + 4 0.399469 1 N py 5 -0.388039 1 N pz + 7 0.344243 1 N px 18 0.258426 3 H s + 14 0.181742 1 N dyz 3 -0.174622 1 N px + + Vector 13 Occ=0.000000D+00 E= 4.639661D-01 + MO Center= -3.4D-01, 3.3D+00, 2.0D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.201241 1 N s 17 -0.858130 2 H s + 21 -0.854840 4 H s 19 -0.711070 3 H s + 20 0.622297 4 H s 16 0.620238 2 H s + 2 -0.617713 1 N s 18 0.561654 3 H s + 9 0.536854 1 N pz 8 0.348731 1 N py + + Vector 14 Occ=0.000000D+00 E= 4.728837D-01 + MO Center= -5.9D-01, 3.1D+00, 2.1D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.314011 2 H s 21 -1.307401 4 H s + 9 -0.844223 1 N pz 7 -0.797381 1 N px + 8 0.613282 1 N py 16 -0.536960 2 H s + 20 0.534452 4 H s 5 0.516588 1 N pz + 3 0.487922 1 N px 4 -0.375101 1 N py + + Vector 15 Occ=0.000000D+00 E= 4.736921D-01 + MO Center= 1.2D-01, 3.7D+00, 1.9D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.564024 3 H s 7 0.928203 1 N px + 8 0.900326 1 N py 21 0.712416 4 H s + 17 0.695885 2 H s 18 0.655822 3 H s + 3 -0.569222 1 N px 4 -0.549599 1 N py + 20 -0.272911 4 H s 16 -0.266683 2 H s + + Vector 16 Occ=0.000000D+00 E= 5.299572D-01 + MO Center= 1.5D-01, 2.7D+00, 1.1D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.747549 5 H s 22 0.878501 5 H s + 9 -0.845028 1 N pz 6 0.739496 1 N s + 8 -0.666653 1 N py 5 0.556555 1 N pz + 4 0.438065 1 N py 7 0.386541 1 N px + 2 -0.366932 1 N s 3 -0.254285 1 N px + + + center of mass + -------------- + x = -0.04296788 y = 5.57709859 z = 2.75288345 + + moments of inertia (a.u.) + ------------------ + 35.842319343893 5.135286763667 6.508719898987 + 5.135286763667 29.929658623714 -11.246511479617 + 6.508719898987 -11.246511479617 24.476004595023 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.322331 1.483017 1.483017 -3.288365 + 1 0 1 0 6.055002 -30.076887 -30.076887 66.208776 + 1 0 0 1 3.360639 -16.550322 -16.550322 36.461282 + + 2 2 0 0 -2.917800 -5.039401 -5.039401 7.161002 + 2 1 1 0 -1.883133 8.882401 8.882401 -19.647935 + 2 1 0 1 -0.986094 4.854640 4.854640 -10.695375 + 2 0 2 0 33.569037 -185.479644 -185.479644 404.528325 + 2 0 1 1 20.178801 -99.461983 -99.461983 219.102767 + 2 0 0 2 8.116415 -59.292802 -59.292802 126.702020 + + + Parallel integral file used 1 records with 0 large values + + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.382530543 (-.148032E+06 kjoule/mol) + quantum energy adjusted -0.382530543 (-.100433E+04 kjoule/mol) + classical energy 0.068110699 (0.178825E+03 kjoule/mol) + total qmmm energy -0.314419844 (-.825509E+03 kjoule/mol) +------------------------------------------------------------------------ + + in mm_write_restart + out mm_write_restart + checkgrad 7 0.03940255 0.03939769 0.48630984E-05 0.05958589 0.010000 0.000400 + in task_qmmm_energy + in task_qmmm_energy_sp + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main + exiting out of qmmm_forces since interface is set qm + qmmm_energy_gradient doing energy + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + number of active qm atoms 0 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 6.0 434 + H 0.35 45 7.0 434 + H_L 0.35 45 7.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 19.1 + Time prior to 1st pass: 19.1 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47642235 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.3816650265 -7.13D+01 3.15D-04 4.83D-05 19.7 + d= 0,ls=0.0,diis 2 -56.3816681758 -3.15D-06 1.71D-04 4.68D-05 19.8 + d= 0,ls=0.0,diis 3 -56.3816720453 -3.87D-06 5.76D-05 9.65D-06 20.0 + d= 0,ls=0.0,diis 4 -56.3816730413 -9.96D-07 7.05D-06 8.24D-08 20.2 + + + Total DFT energy = -56.381673041311 + One electron energy = -102.406235997372 + Coulomb energy = 38.569440679767 + Exchange-Corr. energy = -7.468685163858 + Nuclear repulsion energy = 14.923807440152 + + Numeric. integr. density = 10.000000378483 + + Total iterative time = 1.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.425087D+01 + MO Center= -1.5D-01, 3.2D+00, 1.7D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 -0.989986 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.107123D+00 + MO Center= -1.4D-01, 3.2D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.497878 1 N s 2 -0.430441 1 N s + 1 0.208928 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.418181D-01 + MO Center= -9.6D-02, 3.1D+00, 1.6D+00, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.385845 1 N pz 4 0.301726 1 N py + 22 -0.266598 5 H s 9 0.230813 1 N pz + 8 0.180639 1 N py 3 -0.180449 1 N px + + Vector 4 Occ=2.000000D+00 E=-7.241674D-01 + MO Center= -2.6D-01, 3.1D+00, 1.9D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.346160 1 N pz 4 0.310839 1 N py + 16 -0.237896 2 H s 9 -0.220376 1 N pz + 3 -0.220019 1 N px 8 0.198101 1 N py + 20 0.179996 4 H s + + Vector 5 Occ=2.000000D+00 E=-7.232937D-01 + MO Center= -1.3D-01, 3.4D+00, 1.8D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.429880 1 N px 4 0.281986 1 N py + 7 0.274153 1 N px 18 0.241862 3 H s + 8 0.180084 1 N py 20 -0.169483 4 H s + + Vector 6 Occ=0.000000D+00 E=-2.636316D-01 + MO Center= -2.2D-01, 3.3D+00, 1.9D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.373299 1 N s 19 -0.665786 3 H s + 17 -0.647164 2 H s 21 -0.645017 4 H s + 23 -0.404551 5 H s 2 0.312157 1 N s + + Vector 7 Occ=0.000000D+00 E=-2.021824D-01 + MO Center= 2.4D-02, 3.7D+00, 1.9D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.133397 3 H s 21 -0.651856 4 H s + 7 -0.575807 1 N px 17 -0.510601 2 H s + 8 -0.484936 1 N py 3 -0.361513 1 N px + 4 -0.304537 1 N py 18 0.258898 3 H s + + Vector 8 Occ=0.000000D+00 E=-2.006406D-01 + MO Center= -5.9D-01, 3.0D+00, 2.2D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.036484 2 H s 21 0.954859 4 H s + 9 0.501115 1 N pz 7 0.427268 1 N px + 8 -0.389221 1 N py 5 0.313178 1 N pz + 3 0.267097 1 N px 4 -0.243389 1 N py + 16 -0.233410 2 H s 20 0.214872 4 H s + + Vector 9 Occ=0.000000D+00 E=-1.588797D-01 + MO Center= 1.7D-01, 2.6D+00, 1.0D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.572638 5 H s 9 -0.618680 1 N pz + 8 -0.482130 1 N py 6 0.445502 1 N s + 5 -0.339398 1 N pz 21 0.311351 4 H s + 17 0.309166 2 H s 19 0.295592 3 H s + 7 0.286321 1 N px 4 -0.264616 1 N py + + Vector 10 Occ=0.000000D+00 E= 3.249929D-01 + MO Center= -2.2D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.943476 1 N pz 8 -0.716601 1 N py + 22 -0.710539 5 H s 7 0.440090 1 N px + 5 0.406111 1 N pz 4 0.306761 1 N py + 16 0.251738 2 H s 20 0.246226 4 H s + 14 -0.246069 1 N dyz 18 0.227484 3 H s + + Vector 11 Occ=0.000000D+00 E= 3.499739D-01 + MO Center= -6.7D-02, 3.2D+00, 1.7D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.938659 1 N px 20 -0.669784 4 H s + 9 -0.620671 1 N pz 3 0.477127 1 N px + 16 0.443352 2 H s 5 0.314620 1 N pz + 8 0.241945 1 N py 18 0.231991 3 H s + 10 -0.171526 1 N dxx 11 0.169886 1 N dxy + + Vector 12 Occ=0.000000D+00 E= 3.511072D-01 + MO Center= -2.1D-01, 3.1D+00, 1.7D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.920194 1 N py 18 -0.647426 3 H s + 7 0.526842 1 N px 16 0.515901 2 H s + 4 -0.467316 1 N py 9 -0.446519 1 N pz + 3 -0.270419 1 N px 5 0.227624 1 N pz + 11 -0.221618 1 N dxy 14 -0.164462 1 N dyz + + Vector 13 Occ=0.000000D+00 E= 4.625062D-01 + MO Center= -1.7D-01, 3.5D+00, 2.0D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.195497 1 N s 19 -0.972428 3 H s + 17 -0.721294 2 H s 21 -0.718756 4 H s + 18 0.667143 3 H s 2 -0.613834 1 N s + 20 0.565532 4 H s 16 0.563835 2 H s + 8 0.500282 1 N py 9 0.485860 1 N pz + + Vector 14 Occ=0.000000D+00 E= 4.718736D-01 + MO Center= -4.5D-02, 3.6D+00, 1.9D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.410622 3 H s 7 0.952157 1 N px + 17 0.852284 2 H s 21 0.830612 4 H s + 8 0.829804 1 N py 3 -0.580962 1 N px + 18 0.548470 3 H s 4 -0.510308 1 N py + 16 -0.379253 2 H s 20 -0.370424 4 H s + + Vector 15 Occ=0.000000D+00 E= 4.730678D-01 + MO Center= -5.9D-01, 3.1D+00, 2.1D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.318316 4 H s 17 1.302903 2 H s + 9 -0.839981 1 N pz 7 -0.810429 1 N px + 8 0.600893 1 N py 20 0.539313 4 H s + 16 -0.532530 2 H s 5 0.514105 1 N pz + 3 0.495990 1 N px 4 -0.367604 1 N py + + Vector 16 Occ=0.000000D+00 E= 5.300349D-01 + MO Center= 1.5D-01, 2.7D+00, 1.1D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.747430 5 H s 22 0.878496 5 H s + 9 -0.845898 1 N pz 6 0.734186 1 N s + 8 -0.666755 1 N py 5 0.557360 1 N pz + 4 0.439636 1 N py 7 0.386530 1 N px + 2 -0.363319 1 N s 3 -0.253613 1 N px + + + center of mass + -------------- + x = -0.04262067 y = 5.57744580 z = 2.75288345 + + moments of inertia (a.u.) + ------------------ + 35.887219394300 5.103057066417 6.501916279220 + 5.103057066417 29.949217967806 -11.253315099384 + 6.501916279220 -11.253315099384 24.540463989522 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.318349 1.480008 1.480008 -3.278365 + 1 0 1 0 6.059288 -30.079744 -30.079744 66.218776 + 1 0 0 1 3.360634 -16.550324 -16.550324 36.461282 + + 2 2 0 0 -2.913609 -5.046581 -5.046581 7.179554 + 2 1 1 0 -1.845856 8.857378 8.857378 -19.560611 + 2 1 0 1 -0.972333 4.844381 4.844381 -10.661095 + 2 0 2 0 33.631861 -185.526281 -185.526281 404.684422 + 2 0 1 1 20.193507 -99.471769 -99.471769 219.137046 + 2 0 0 2 8.110625 -59.295697 -59.295697 126.702020 + + + Parallel integral file used 1 records with 0 large values + + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.381673041 (-.148030E+06 kjoule/mol) + quantum energy adjusted -0.381673041 (-.100208E+04 kjoule/mol) + classical energy 0.068226989 (0.179130E+03 kjoule/mol) + total qmmm energy -0.313446053 (-.822953E+03 kjoule/mol) +------------------------------------------------------------------------ + + in mm_write_restart + out mm_write_restart + in task_qmmm_energy + in task_qmmm_energy_sp + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main + exiting out of qmmm_forces since interface is set qm + qmmm_energy_gradient doing energy + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + number of active qm atoms 0 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 6.0 434 + H 0.35 45 7.0 434 + H_L 0.35 45 7.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 20.2 + Time prior to 1st pass: 20.2 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47642285 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.3826677361 -7.13D+01 3.88D-04 7.51D-05 20.8 + d= 0,ls=0.0,diis 2 -56.3826733602 -5.62D-06 2.09D-04 6.68D-05 21.0 + d= 0,ls=0.0,diis 3 -56.3826786839 -5.32D-06 7.35D-05 1.59D-05 21.1 + d= 0,ls=0.0,diis 4 -56.3826803249 -1.64D-06 8.99D-06 1.33D-07 21.3 + d= 0,ls=0.0,diis 5 -56.3826803405 -1.57D-08 1.09D-06 7.27D-10 21.5 + + + Total DFT energy = -56.382680340524 + One electron energy = -102.455219023322 + Coulomb energy = 38.592368599320 + Exchange-Corr. energy = -7.471406451849 + Nuclear repulsion energy = 14.951576535328 + + Numeric. integr. density = 10.000001355535 + + Total iterative time = 1.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.425071D+01 + MO Center= -1.5D-01, 3.2D+00, 1.7D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.989982 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.108176D+00 + MO Center= -1.4D-01, 3.2D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.497173 1 N s 2 -0.430447 1 N s + 1 0.208892 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.422309D-01 + MO Center= -9.1D-02, 3.1D+00, 1.6D+00, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.387000 1 N pz 4 0.305789 1 N py + 22 -0.266743 5 H s 9 0.231610 1 N pz + 8 0.182854 1 N py 3 -0.171487 1 N px + + Vector 4 Occ=2.000000D+00 E=-7.252121D-01 + MO Center= -1.3D-01, 3.4D+00, 1.8D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 -0.430789 1 N px 4 -0.280461 1 N py + 7 -0.274030 1 N px 18 -0.241394 3 H s + 8 -0.178194 1 N py 20 0.169180 4 H s + + Vector 5 Occ=2.000000D+00 E=-7.244691D-01 + MO Center= -2.7D-01, 3.1D+00, 1.9D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.344164 1 N pz 4 0.309333 1 N py + 16 -0.236664 2 H s 3 -0.225544 1 N px + 9 -0.219303 1 N pz 8 0.196908 1 N py + 20 0.182349 4 H s + + Vector 6 Occ=0.000000D+00 E=-2.627610D-01 + MO Center= -2.4D-01, 3.3D+00, 1.9D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.380315 1 N s 21 0.660272 4 H s + 17 0.659466 2 H s 19 0.642550 3 H s + 23 0.408633 5 H s 2 -0.312295 1 N s + + Vector 7 Occ=0.000000D+00 E=-2.009765D-01 + MO Center= -5.8D-01, 3.0D+00, 2.2D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.038986 2 H s 21 0.950968 4 H s + 9 0.501225 1 N pz 7 0.423362 1 N px + 8 -0.393176 1 N py 5 0.313267 1 N pz + 3 0.264545 1 N px 4 -0.245615 1 N py + 16 -0.234233 2 H s 20 0.214379 4 H s + + Vector 8 Occ=0.000000D+00 E=-1.995893D-01 + MO Center= 4.8D-02, 3.8D+00, 1.9D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.163023 3 H s 21 0.646242 4 H s + 7 0.586358 1 N px 17 0.491661 2 H s + 8 0.481629 1 N py 3 0.364974 1 N px + 4 0.299719 1 N py 18 -0.258779 3 H s + + Vector 9 Occ=0.000000D+00 E=-1.590687D-01 + MO Center= 1.7D-01, 2.6D+00, 1.0D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.571430 5 H s 9 -0.617859 1 N pz + 8 -0.490318 1 N py 6 0.438172 1 N s + 5 -0.338887 1 N pz 19 0.317512 3 H s + 17 0.304634 2 H s 21 0.302972 4 H s + 7 0.276346 1 N px 4 -0.268831 1 N py + + Vector 10 Occ=0.000000D+00 E= 3.241606D-01 + MO Center= -2.2D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.925082 1 N pz 8 0.753741 1 N py + 22 0.709325 5 H s 7 -0.410510 1 N px + 5 -0.396862 1 N pz 4 -0.325142 1 N py + 18 -0.257145 3 H s 14 0.239437 1 N dyz + 20 -0.239259 4 H s 16 -0.232694 2 H s + + Vector 11 Occ=0.000000D+00 E= 3.488928D-01 + MO Center= -2.0D-01, 3.1D+00, 1.7D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.872954 1 N py 18 0.649714 3 H s + 7 -0.607078 1 N px 16 -0.498927 2 H s + 9 0.448378 1 N pz 4 0.441772 1 N py + 3 0.304629 1 N px 11 0.226133 1 N dxy + 5 -0.225908 1 N pz 14 0.169306 1 N dyz + + Vector 12 Occ=0.000000D+00 E= 3.498289D-01 + MO Center= -7.1D-02, 3.2D+00, 1.7D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.908311 1 N px 20 -0.664426 4 H s + 9 -0.645385 1 N pz 16 0.470539 2 H s + 3 0.459438 1 N px 5 0.327012 1 N pz + 8 0.295362 1 N py 18 0.190964 3 H s + 10 -0.173416 1 N dxx 11 0.157007 1 N dxy + + Vector 13 Occ=0.000000D+00 E= 4.642445D-01 + MO Center= -3.7D-01, 3.3D+00, 2.0D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.196932 1 N s 17 -0.882675 2 H s + 21 -0.875281 4 H s 19 -0.660787 3 H s + 16 0.630757 2 H s 20 0.625983 4 H s + 2 -0.616133 1 N s 9 0.546664 1 N pz + 18 0.540718 3 H s 23 0.328132 5 H s + + Vector 14 Occ=0.000000D+00 E= 4.728414D-01 + MO Center= -5.9D-01, 3.1D+00, 2.1D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.315449 2 H s 21 -1.305944 4 H s + 9 -0.843634 1 N pz 7 -0.792748 1 N px + 8 0.619803 1 N py 16 -0.536477 2 H s + 20 0.534986 4 H s 5 0.516283 1 N pz + 3 0.484934 1 N px 4 -0.379187 1 N py + + Vector 15 Occ=0.000000D+00 E= 4.741227D-01 + MO Center= 1.5D-01, 3.8D+00, 1.9D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.587133 3 H s 7 -0.924166 1 N px + 8 -0.907697 1 N py 21 -0.690178 4 H s + 18 -0.673128 3 H s 17 -0.662000 2 H s + 3 0.567294 1 N px 4 0.553517 1 N py + 20 0.256010 4 H s 16 0.244191 2 H s + + Vector 16 Occ=0.000000D+00 E= 5.299450D-01 + MO Center= 1.5D-01, 2.7D+00, 1.1D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.747207 5 H s 22 -0.879238 5 H s + 9 0.845428 1 N pz 6 -0.742458 1 N s + 8 0.663909 1 N py 5 -0.556839 1 N pz + 4 -0.436816 1 N py 7 -0.382962 1 N px + 2 0.368411 1 N s 3 0.253120 1 N px + + + center of mass + -------------- + x = -0.04262067 y = 5.57675138 z = 2.75288345 + + moments of inertia (a.u.) + ------------------ + 35.797613859979 5.122713693756 6.501916279220 + 5.122713693756 29.949217967806 -11.239707859851 + 6.501916279220 -11.239707859851 24.450858455201 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.319453 1.479456 1.479456 -3.278365 + 1 0 1 0 6.051601 -30.073587 -30.073587 66.198776 + 1 0 0 1 3.360549 -16.550366 -16.550366 36.461282 + + 2 2 0 0 -2.903737 -5.041646 -5.041646 7.179554 + 2 1 1 0 -1.861679 8.858792 8.858792 -19.579263 + 2 1 0 1 -0.975437 4.842829 4.842829 -10.661095 + 2 0 2 0 33.510069 -185.431179 -185.431179 404.372428 + 2 0 1 1 20.166265 -99.451111 -99.451111 219.068487 + 2 0 0 2 8.116204 -59.292908 -59.292908 126.702020 + + + Parallel integral file used 1 records with 0 large values + + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.382680341 (-.148033E+06 kjoule/mol) + quantum energy adjusted -0.382680341 (-.100473E+04 kjoule/mol) + classical energy 0.068077386 (0.178737E+03 kjoule/mol) + total qmmm energy -0.314602954 (-.825990E+03 kjoule/mol) +------------------------------------------------------------------------ + + in mm_write_restart + out mm_write_restart + checkgrad 8 0.05784193 0.05784507 0.31385200E-05 0.07322092 0.010000 0.000586 + in task_qmmm_energy + in task_qmmm_energy_sp + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main + exiting out of qmmm_forces since interface is set qm + qmmm_energy_gradient doing energy + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + number of active qm atoms 0 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 6.0 434 + H 0.35 45 7.0 434 + H_L 0.35 45 7.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 21.5 + Time prior to 1st pass: 21.5 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47642275 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.3821482244 -7.13D+01 2.27D-04 2.63D-05 22.1 + d= 0,ls=0.0,diis 2 -56.3821506423 -2.42D-06 1.21D-04 1.99D-05 22.3 + d= 0,ls=0.0,diis 3 -56.3821520769 -1.43D-06 4.60D-05 6.35D-06 22.4 + d= 0,ls=0.0,diis 4 -56.3821527315 -6.55D-07 5.37D-06 4.81D-08 22.6 + + + Total DFT energy = -56.382152731470 + One electron energy = -102.428761208686 + Coulomb energy = 38.579917076985 + Exchange-Corr. energy = -7.469931350226 + Nuclear repulsion energy = 14.936622750457 + + Numeric. integr. density = 10.000000539854 + + Total iterative time = 1.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.425081D+01 + MO Center= -1.5D-01, 3.2D+00, 1.7D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.989984 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.107602D+00 + MO Center= -1.4D-01, 3.2D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.497575 1 N s 2 -0.430454 1 N s + 1 0.208917 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.422159D-01 + MO Center= -8.9D-02, 3.1D+00, 1.6D+00, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.387104 1 N pz 4 -0.306307 1 N py + 22 0.266642 5 H s 9 -0.231677 1 N pz + 8 -0.183428 1 N py 3 0.169807 1 N px + + Vector 4 Occ=2.000000D+00 E=-7.244304D-01 + MO Center= -3.6D-01, 3.3D+00, 1.8D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.451433 1 N px 7 0.287457 1 N px + 20 -0.248784 4 H s 5 0.241004 1 N pz + 9 0.153642 1 N pz + + Vector 5 Occ=2.000000D+00 E=-7.238797D-01 + MO Center= -3.4D-02, 3.3D+00, 1.9D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.413126 1 N py 8 0.263255 1 N py + 5 -0.247328 1 N pz 18 0.218708 3 H s + 16 -0.210407 2 H s 3 0.182180 1 N px + 9 -0.157344 1 N pz + + Vector 6 Occ=0.000000D+00 E=-2.631809D-01 + MO Center= -2.3D-01, 3.3D+00, 1.9D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.377118 1 N s 19 0.654724 3 H s + 21 0.653282 4 H s 17 0.651898 2 H s + 23 0.407434 5 H s 2 -0.312261 1 N s + + Vector 7 Occ=0.000000D+00 E=-2.011740D-01 + MO Center= 2.0D-01, 3.5D+00, 2.2D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.071957 3 H s 17 0.897991 2 H s + 8 0.603118 1 N py 4 0.377362 1 N py + 7 0.343482 1 N px 9 -0.318847 1 N pz + 18 -0.242346 3 H s 3 0.214822 1 N px + 16 0.202808 2 H s 5 -0.199407 1 N pz + + Vector 8 Occ=0.000000D+00 E=-2.007347D-01 + MO Center= -7.5D-01, 3.3D+00, 1.9D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.139192 4 H s 17 -0.723267 2 H s + 7 0.633610 1 N px 19 -0.414758 3 H s + 9 0.402663 1 N pz 3 0.395961 1 N px + 20 0.256576 4 H s 5 0.251814 1 N pz + 16 -0.162655 2 H s + + Vector 9 Occ=0.000000D+00 E=-1.588798D-01 + MO Center= 1.7D-01, 2.6D+00, 1.0D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.572043 5 H s 9 -0.619077 1 N pz + 8 -0.486854 1 N py 6 0.441189 1 N s + 5 -0.339567 1 N pz 19 0.310285 3 H s + 17 0.307172 2 H s 21 0.304835 4 H s + 7 0.279743 1 N px 4 -0.267001 1 N py + + Vector 10 Occ=0.000000D+00 E= 3.249078D-01 + MO Center= -2.2D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.935577 1 N pz 8 0.725509 1 N py + 22 0.711356 5 H s 7 -0.445934 1 N px + 5 -0.401364 1 N pz 4 -0.310093 1 N py + 20 -0.251750 4 H s 14 0.243938 1 N dyz + 16 -0.243242 2 H s 18 -0.228000 3 H s + + Vector 11 Occ=0.000000D+00 E= 3.494347D-01 + MO Center= -2.0D-01, 3.2D+00, 1.7D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.944030 1 N py 16 0.612968 2 H s + 9 -0.596013 1 N pz 18 -0.564894 3 H s + 4 -0.478979 1 N py 5 0.304059 1 N pz + 7 0.272227 1 N px 14 -0.186016 1 N dyz + 11 -0.168490 1 N dxy + + Vector 12 Occ=0.000000D+00 E= 3.502371D-01 + MO Center= -8.1D-02, 3.1D+00, 1.7D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.040908 1 N px 20 -0.677012 4 H s + 3 0.528098 1 N px 9 -0.496148 1 N pz + 18 0.392316 3 H s 16 0.295401 2 H s + 5 0.249049 1 N pz 11 0.223222 1 N dxy + 10 -0.157507 1 N dxx + + Vector 13 Occ=0.000000D+00 E= 4.633543D-01 + MO Center= -2.6D-01, 3.4D+00, 2.0D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.203784 1 N s 19 -0.830206 3 H s + 17 -0.802449 2 H s 21 -0.795284 4 H s + 2 -0.618425 1 N s 18 0.610598 3 H s + 16 0.601690 2 H s 20 0.596121 4 H s + 9 0.513822 1 N pz 8 0.417896 1 N py + + Vector 14 Occ=0.000000D+00 E= 4.727899D-01 + MO Center= 9.8D-02, 3.6D+00, 2.0D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.494975 3 H s 8 0.925348 1 N py + 17 0.890204 2 H s 7 0.863191 1 N px + 21 0.638503 4 H s 18 0.607971 3 H s + 4 -0.566573 1 N py 3 -0.527992 1 N px + 16 -0.367152 2 H s 9 -0.347174 1 N pz + + Vector 15 Occ=0.000000D+00 E= 4.729698D-01 + MO Center= -6.4D-01, 3.1D+00, 2.0D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.380584 4 H s 17 1.228669 2 H s + 7 -0.889134 1 N px 9 -0.811904 1 N pz + 20 0.565666 4 H s 3 0.543949 1 N px + 8 0.524124 1 N py 16 -0.500950 2 H s + 5 0.496905 1 N pz 4 -0.320688 1 N py + + Vector 16 Occ=0.000000D+00 E= 5.299919D-01 + MO Center= 1.5D-01, 2.7D+00, 1.1D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.747616 5 H s 22 -0.878256 5 H s + 9 0.848662 1 N pz 6 -0.736466 1 N s + 8 0.665134 1 N py 5 -0.558136 1 N pz + 4 -0.438109 1 N py 7 -0.384449 1 N px + 2 0.365046 1 N s 3 0.253108 1 N px + + + center of mass + -------------- + x = -0.04262067 y = 5.57709859 z = 2.75323066 + + moments of inertia (a.u.) + ------------------ + 35.856023866672 5.112885380087 6.492087965551 + 5.112885380087 29.962922490585 -11.268912863197 + 6.492087965551 -11.268912863197 24.495563939115 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.318855 1.479755 1.479755 -3.278365 + 1 0 1 0 6.055597 -30.076589 -30.076589 66.208776 + 1 0 0 1 3.363714 -16.553784 -16.553784 36.471282 + + 2 2 0 0 -2.908748 -5.044151 -5.044151 7.179554 + 2 1 1 0 -1.853715 8.858111 8.858111 -19.569937 + 2 1 0 1 -0.968173 4.841798 4.841798 -10.651769 + 2 0 2 0 33.572344 -185.477991 -185.477991 404.528325 + 2 0 1 1 20.209507 -99.485629 -99.485629 219.180765 + 2 0 0 2 8.134780 -59.317949 -59.317949 126.770679 + + + Parallel integral file used 1 records with 0 large values + + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.382152731 (-.148031E+06 kjoule/mol) + quantum energy adjusted -0.382152731 (-.100334E+04 kjoule/mol) + classical energy 0.068175539 (0.178995E+03 kjoule/mol) + total qmmm energy -0.313977192 (-.824347E+03 kjoule/mol) +------------------------------------------------------------------------ + + in mm_write_restart + out mm_write_restart + in task_qmmm_energy + in task_qmmm_energy_sp + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main + exiting out of qmmm_forces since interface is set qm + qmmm_energy_gradient doing energy + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + number of active qm atoms 0 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 6.0 434 + H 0.35 45 7.0 434 + H_L 0.35 45 7.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 22.6 + Time prior to 1st pass: 22.6 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47642316 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.3822049763 -7.13D+01 1.96D-04 2.24D-05 23.2 + d= 0,ls=0.0,diis 2 -56.3822090900 -4.11D-06 4.85D-05 1.57D-06 23.4 + d= 0,ls=0.0,diis 3 -56.3822091874 -9.74D-08 2.35D-05 9.71D-07 23.5 + d= 0,ls=0.0,diis 4 -56.3822092772 -8.98D-08 7.41D-06 1.61D-07 23.7 + + + Total DFT energy = -56.382209277249 + One electron energy = -102.433318690312 + Coulomb energy = 38.582746141005 + Exchange-Corr. energy = -7.470252221718 + Nuclear repulsion energy = 14.938615493775 + + Numeric. integr. density = 10.000000699056 + + Total iterative time = 1.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.425078D+01 + MO Center= -1.5D-01, 3.2D+00, 1.7D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 -0.989983 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.107690D+00 + MO Center= -1.4D-01, 3.2D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.497485 1 N s 2 0.430432 1 N s + 1 -0.208903 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.418363D-01 + MO Center= -9.8D-02, 3.1D+00, 1.6D+00, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.385848 1 N pz 4 0.300721 1 N py + 22 -0.266658 5 H s 9 0.230821 1 N pz + 3 -0.182557 1 N px 8 0.179769 1 N py + + Vector 4 Occ=2.000000D+00 E=-7.246955D-01 + MO Center= -4.9D-02, 3.2D+00, 1.9D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.420774 1 N py 5 -0.270795 1 N pz + 8 0.267917 1 N py 16 -0.223909 2 H s + 18 0.204151 3 H s 9 -0.172668 1 N pz + + Vector 5 Occ=2.000000D+00 E=-7.241246D-01 + MO Center= -3.4D-01, 3.3D+00, 1.7D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.466963 1 N px 7 0.297475 1 N px + 20 -0.245869 4 H s 5 0.216620 1 N pz + + Vector 6 Occ=0.000000D+00 E=-2.631928D-01 + MO Center= -2.3D-01, 3.3D+00, 1.9D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.376881 1 N s 17 0.654970 2 H s + 19 0.653574 3 H s 21 0.652264 4 H s + 23 0.405879 5 H s 2 -0.312252 1 N s + + Vector 7 Occ=0.000000D+00 E=-2.009223D-01 + MO Center= -7.0D-01, 3.5D+00, 1.8D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.151105 4 H s 7 -0.688744 1 N px + 19 0.622639 3 H s 17 0.527767 2 H s + 3 -0.430579 1 N px 9 -0.331276 1 N pz + 20 -0.259340 4 H s 5 -0.206883 1 N pz + + Vector 8 Occ=0.000000D+00 E=-2.005853D-01 + MO Center= 1.6D-01, 3.3D+00, 2.3D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.023641 2 H s 19 -0.971413 3 H s + 8 0.622621 1 N py 9 -0.394461 1 N pz + 4 0.388894 1 N py 5 -0.246411 1 N pz + 16 0.230182 2 H s 18 -0.218224 3 H s + 7 0.207808 1 N px + + Vector 9 Occ=0.000000D+00 E=-1.590713D-01 + MO Center= 1.7D-01, 2.6D+00, 1.0D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.572144 5 H s 9 -0.617535 1 N pz + 8 -0.485281 1 N py 6 0.442826 1 N s + 5 -0.338761 1 N pz 21 0.309832 4 H s + 17 0.306832 2 H s 19 0.301880 3 H s + 7 0.283342 1 N px 4 -0.266282 1 N py + + Vector 10 Occ=0.000000D+00 E= 3.242518D-01 + MO Center= -2.2D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.933917 1 N pz 8 -0.743001 1 N py + 22 -0.708552 5 H s 7 0.405764 1 N px + 5 0.402158 1 N pz 4 0.320964 1 N py + 18 0.255444 3 H s 16 0.242297 2 H s + 14 -0.241966 1 N dyz 20 0.233851 4 H s + + Vector 11 Occ=0.000000D+00 E= 3.495561D-01 + MO Center= -7.4D-02, 3.1D+00, 1.7D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.054491 1 N px 20 -0.683295 4 H s + 3 0.534299 1 N px 9 -0.460504 1 N pz + 18 0.384142 3 H s 16 0.289896 2 H s + 5 0.235809 1 N pz 11 0.218172 1 N dxy + 10 -0.159433 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 3.505725D-01 + MO Center= -2.0D-01, 3.2D+00, 1.7D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.930601 1 N py 9 0.622261 1 N pz + 16 -0.621015 2 H s 18 0.558327 3 H s + 4 0.471296 1 N py 5 -0.313525 1 N pz + 7 -0.284870 1 N px 14 0.190361 1 N dyz + 11 0.167479 1 N dxy + + Vector 13 Occ=0.000000D+00 E= 4.635846D-01 + MO Center= -2.8D-01, 3.4D+00, 2.0D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.201876 1 N s 17 -0.812391 2 H s + 21 -0.809609 4 H s 19 -0.807683 3 H s + 2 -0.618234 1 N s 20 0.602847 4 H s + 18 0.601689 3 H s 16 0.600403 2 H s + 9 0.525283 1 N pz 8 0.407001 1 N py + + Vector 14 Occ=0.000000D+00 E= 4.729406D-01 + MO Center= -4.7D-01, 3.0D+00, 2.2D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.426029 2 H s 21 -1.151078 4 H s + 9 -0.876638 1 N pz 8 0.758027 1 N py + 7 -0.617042 1 N px 16 -0.583183 2 H s + 5 0.536441 1 N pz 20 0.470601 4 H s + 4 -0.463700 1 N py 3 0.377632 1 N px + + Vector 15 Occ=0.000000D+00 E= 4.729735D-01 + MO Center= -5.7D-02, 3.7D+00, 1.8D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.489152 3 H s 7 -1.071088 1 N px + 21 -0.982761 4 H s 8 -0.752408 1 N py + 3 0.655435 1 N px 18 -0.608859 3 H s + 17 -0.502440 2 H s 4 0.460339 1 N py + 20 0.401656 4 H s 16 0.205590 2 H s + + Vector 16 Occ=0.000000D+00 E= 5.299889D-01 + MO Center= 1.5D-01, 2.7D+00, 1.1D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.747073 5 H s 22 0.879458 5 H s + 9 -0.842658 1 N pz 6 0.740031 1 N s + 8 -0.665771 1 N py 5 0.556062 1 N pz + 4 0.438496 1 N py 7 0.384917 1 N px + 2 -0.366597 1 N s 3 -0.253526 1 N px + + + center of mass + -------------- + x = -0.04262067 y = 5.57709859 z = 2.75253624 + + moments of inertia (a.u.) + ------------------ + 35.828809387606 5.112885380087 6.511744592889 + 5.112885380087 29.935708011519 -11.224110096037 + 6.511744592889 -11.224110096037 24.495563939115 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.318947 1.479709 1.479709 -3.278365 + 1 0 1 0 6.055264 -30.076756 -30.076756 66.208776 + 1 0 0 1 3.357467 -16.546907 -16.546907 36.451282 + + 2 2 0 0 -2.908647 -5.044100 -5.044100 7.179554 + 2 1 1 0 -1.853831 8.858053 8.858053 -19.569937 + 2 1 0 1 -0.979597 4.845412 4.845412 -10.670421 + 2 0 2 0 33.569091 -185.479617 -185.479617 404.528325 + 2 0 1 1 20.150157 -99.437306 -99.437306 219.024768 + 2 0 0 2 8.092132 -59.270714 -59.270714 126.633560 + + + Parallel integral file used 1 records with 0 large values + + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.382209277 (-.148031E+06 kjoule/mol) + quantum energy adjusted -0.382209277 (-.100349E+04 kjoule/mol) + classical energy 0.068132550 (0.178882E+03 kjoule/mol) + total qmmm energy -0.314076727 (-.824608E+03 kjoule/mol) +------------------------------------------------------------------------ + + in mm_write_restart + out mm_write_restart + checkgrad 9 0.00497712 0.00497676 0.35567459E-06 0.04865823 0.010000 0.000055 + in task_qmmm_energy + in task_qmmm_energy_sp + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main + exiting out of qmmm_forces since interface is set qm + qmmm_energy_gradient doing energy + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + number of active qm atoms 0 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 6.0 434 + H 0.35 45 7.0 434 + H_L 0.35 45 7.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 23.8 + Time prior to 1st pass: 23.8 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47643643 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.3827520996 -7.13D+01 2.34D-04 2.76D-05 24.4 + d= 0,ls=0.0,diis 2 -56.3827549953 -2.90D-06 1.21D-04 1.95D-05 24.5 + d= 0,ls=0.0,diis 3 -56.3827563165 -1.32D-06 4.79D-05 6.78D-06 24.7 + d= 0,ls=0.0,diis 4 -56.3827570165 -7.00D-07 5.38D-06 4.84D-08 24.9 + + + Total DFT energy = -56.382757016451 + One electron energy = -102.459172964681 + Coulomb energy = 38.594358593005 + Exchange-Corr. energy = -7.471642291653 + Nuclear repulsion energy = 14.953699646877 + + Numeric. integr. density = 10.000000082879 + + Total iterative time = 1.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.425070D+01 + MO Center= -1.5D-01, 3.2D+00, 1.7D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.989981 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.108253D+00 + MO Center= -1.4D-01, 3.2D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.497128 1 N s 2 -0.430453 1 N s + 1 0.208892 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.423634D-01 + MO Center= -9.7D-02, 3.1D+00, 1.6D+00, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.381719 1 N pz 4 -0.305548 1 N py + 22 0.266722 5 H s 9 -0.228356 1 N pz + 3 0.183313 1 N px 8 -0.182863 1 N py + + Vector 4 Occ=2.000000D+00 E=-7.252745D-01 + MO Center= -3.6D-01, 3.2D+00, 1.8D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 -0.412139 1 N px 5 -0.287757 1 N pz + 7 -0.261889 1 N px 20 0.241581 4 H s + 9 -0.182949 1 N pz 16 -0.166303 2 H s + + Vector 5 Occ=2.000000D+00 E=-7.244852D-01 + MO Center= -2.7D-02, 3.3D+00, 1.9D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.401998 1 N py 8 0.256173 1 N py + 3 0.250497 1 N px 18 0.235414 3 H s + 5 -0.201592 1 N pz 16 -0.185419 2 H s + 7 0.159440 1 N px + + Vector 6 Occ=0.000000D+00 E=-2.626835D-01 + MO Center= -2.1D-01, 3.3D+00, 1.9D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.380898 1 N s 17 0.661625 2 H s + 19 0.661314 3 H s 21 0.639415 4 H s + 23 0.409314 5 H s 2 -0.312291 1 N s + + Vector 7 Occ=0.000000D+00 E=-2.010615D-01 + MO Center= 1.9D-01, 3.4D+00, 2.2D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.033876 3 H s 17 0.956915 2 H s + 8 0.614733 1 N py 4 0.384282 1 N py + 9 -0.353130 1 N pz 7 0.286737 1 N px + 18 -0.233213 3 H s 5 -0.220687 1 N pz + 16 0.215742 2 H s 3 0.179176 1 N px + + Vector 8 Occ=0.000000D+00 E=-1.993856D-01 + MO Center= -7.5D-01, 3.4D+00, 1.8D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.166532 4 H s 7 -0.661577 1 N px + 17 0.636088 2 H s 19 0.500034 3 H s + 3 -0.411431 1 N px 9 -0.379497 1 N pz + 20 -0.258924 4 H s 5 -0.236007 1 N pz + + Vector 9 Occ=0.000000D+00 E=-1.590359D-01 + MO Center= 1.7D-01, 2.6D+00, 1.0D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.571231 5 H s 9 -0.614479 1 N pz + 8 -0.487579 1 N py 6 0.436977 1 N s + 5 -0.336861 1 N pz 21 0.323026 4 H s + 19 0.302232 3 H s 17 0.301711 2 H s + 7 0.289312 1 N px 4 -0.267396 1 N py + + Vector 10 Occ=0.000000D+00 E= 3.242459D-01 + MO Center= -2.2D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.927106 1 N pz 8 0.732904 1 N py + 22 0.709938 5 H s 7 -0.445240 1 N px + 5 -0.398385 1 N pz 4 -0.314372 1 N py + 20 -0.254334 4 H s 14 0.242536 1 N dyz + 16 -0.238995 2 H s 18 -0.234134 3 H s + + Vector 11 Occ=0.000000D+00 E= 3.485412D-01 + MO Center= -8.4D-02, 3.1D+00, 1.8D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.063505 1 N px 20 0.668159 4 H s + 3 -0.536436 1 N px 18 -0.441871 3 H s + 9 0.438062 1 N pz 16 -0.239315 2 H s + 11 -0.236856 1 N dxy 5 -0.219838 1 N pz + + Vector 12 Occ=0.000000D+00 E= 3.498514D-01 + MO Center= -1.9D-01, 3.2D+00, 1.7D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.934209 1 N py 9 0.649668 1 N pz + 16 -0.641777 2 H s 18 0.523340 3 H s + 4 0.473184 1 N py 5 -0.329271 1 N pz + 14 0.191726 1 N dyz 7 -0.180778 1 N px + 15 -0.154765 1 N dzz + + Vector 13 Occ=0.000000D+00 E= 4.643010D-01 + MO Center= -1.4D-01, 3.4D+00, 2.1D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.194267 1 N s 19 0.901574 3 H s + 17 0.887396 2 H s 18 -0.638119 3 H s + 16 -0.630472 2 H s 21 0.623466 4 H s + 2 0.614743 1 N s 9 -0.586691 1 N pz + 20 -0.524967 4 H s 8 -0.401034 1 N py + + Vector 14 Occ=0.000000D+00 E= 4.727652D-01 + MO Center= 1.4D-01, 3.3D+00, 2.2D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.314679 3 H s 17 -1.306348 2 H s + 8 -1.059601 1 N py 4 0.648416 1 N py + 9 0.644588 1 N pz 16 0.536056 2 H s + 18 -0.535290 3 H s 7 -0.431370 1 N px + 5 -0.394115 1 N pz 3 0.263883 1 N px + + Vector 15 Occ=0.000000D+00 E= 4.744096D-01 + MO Center= -8.0D-01, 3.4D+00, 1.7D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.602625 4 H s 7 1.181687 1 N px + 3 -0.722176 1 N px 20 -0.685491 4 H s + 17 -0.673815 2 H s 19 -0.637609 3 H s + 9 0.541480 1 N pz 5 -0.335398 1 N pz + 16 0.242767 2 H s 18 0.227647 3 H s + + Vector 16 Occ=0.000000D+00 E= 5.299396D-01 + MO Center= 1.5D-01, 2.7D+00, 1.1D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.747311 5 H s 22 -0.879022 5 H s + 9 0.844378 1 N pz 6 -0.742373 1 N s + 8 0.665743 1 N py 5 -0.556580 1 N pz + 4 -0.437969 1 N py 7 -0.383975 1 N px + 2 0.368516 1 N s 3 0.251899 1 N px + + + center of mass + -------------- + x = -0.04227346 y = 5.57709859 z = 2.75288345 + + moments of inertia (a.u.) + ------------------ + 35.842319343893 5.102901421600 6.500407205736 + 5.102901421600 29.902732914472 -11.246511479617 + 6.500407205736 -11.246511479617 24.449078885781 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.314846 1.476759 1.476759 -3.268365 + 1 0 1 0 6.055179 -30.076798 -30.076798 66.208776 + 1 0 0 1 3.360836 -16.550223 -16.550223 36.461282 + + 2 2 0 0 -2.927292 -5.029936 -5.029936 7.132581 + 2 1 1 0 -1.826993 8.838633 8.838633 -19.504259 + 2 1 0 1 -0.962231 4.834919 4.834919 -10.632069 + 2 0 2 0 33.571660 -185.478333 -185.478333 404.528325 + 2 0 1 1 20.180132 -99.461317 -99.461317 219.102767 + 2 0 0 2 8.119221 -59.291399 -59.291399 126.702020 + + + Parallel integral file used 1 records with 0 large values + + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.382757016 (-.148033E+06 kjoule/mol) + quantum energy adjusted -0.382757016 (-.100493E+04 kjoule/mol) + classical energy 0.068056543 (0.178682E+03 kjoule/mol) + total qmmm energy -0.314700473 (-.826246E+03 kjoule/mol) +------------------------------------------------------------------------ + + in mm_write_restart + out mm_write_restart + in task_qmmm_energy + in task_qmmm_energy_sp + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main + exiting out of qmmm_forces since interface is set qm + qmmm_energy_gradient doing energy + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + number of active qm atoms 0 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 6.0 434 + H 0.35 45 7.0 434 + H_L 0.35 45 7.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 24.9 + Time prior to 1st pass: 24.9 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47642103 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.3815781604 -7.13D+01 4.35D-04 9.20D-05 25.5 + d= 0,ls=0.0,diis 2 -56.3815842795 -6.12D-06 2.35D-04 8.82D-05 25.7 + d= 0,ls=0.0,diis 3 -56.3815915438 -7.26D-06 7.98D-05 1.86D-05 25.8 + d= 0,ls=0.0,diis 4 -56.3815934674 -1.92D-06 9.78D-06 1.58D-07 26.0 + d= 0,ls=0.0,diis 5 -56.3815934859 -1.85D-08 1.24D-06 9.46D-10 26.2 + + + Total DFT energy = -56.381593485875 + One electron energy = -102.402947963647 + Coulomb energy = 38.568150643084 + Exchange-Corr. energy = -7.468527971276 + Nuclear repulsion energy = 14.921731805964 + + Numeric. integr. density = 10.000000855876 + + Total iterative time = 1.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.425088D+01 + MO Center= -1.5D-01, 3.2D+00, 1.7D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 -0.989986 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.107047D+00 + MO Center= -1.4D-01, 3.2D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.497921 1 N s 2 0.430436 1 N s + 1 -0.208928 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.416907D-01 + MO Center= -9.0D-02, 3.1D+00, 1.6D+00, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.390692 1 N pz 4 -0.301907 1 N py + 22 0.266574 5 H s 9 -0.233801 1 N pz + 8 -0.180596 1 N py 3 0.169416 1 N px + + Vector 4 Occ=2.000000D+00 E=-7.240712D-01 + MO Center= -2.8D-02, 3.3D+00, 1.9D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.410726 1 N py 8 0.261500 1 N py + 18 0.227965 3 H s 5 -0.224524 1 N pz + 3 0.213921 1 N px 16 -0.198731 2 H s + + Vector 5 Occ=2.000000D+00 E=-7.233041D-01 + MO Center= -3.7D-01, 3.2D+00, 1.8D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 -0.436977 1 N px 7 -0.278923 1 N px + 5 -0.256974 1 N pz 20 0.247482 4 H s + 9 -0.163970 1 N pz + + Vector 6 Occ=0.000000D+00 E=-2.637152D-01 + MO Center= -2.5D-01, 3.3D+00, 1.9D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.372572 1 N s 21 -0.666378 4 H s + 19 -0.646527 3 H s 17 -0.644867 2 H s + 23 -0.403784 5 H s 2 0.312137 1 N s + + Vector 7 Occ=0.000000D+00 E=-2.022452D-01 + MO Center= -7.1D-01, 3.4D+00, 1.8D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.135475 4 H s 7 -0.671884 1 N px + 17 0.603760 2 H s 19 0.561075 3 H s + 3 -0.422032 1 N px 9 -0.352058 1 N pz + 20 -0.259500 4 H s 5 -0.221125 1 N pz + + Vector 8 Occ=0.000000D+00 E=-2.006890D-01 + MO Center= 1.8D-01, 3.4D+00, 2.2D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.009695 3 H s 17 0.985721 2 H s + 8 0.618844 1 N py 4 0.386862 1 N py + 9 -0.369992 1 N pz 7 0.255142 1 N px + 5 -0.231348 1 N pz 18 -0.227488 3 H s + 16 0.221901 2 H s 3 0.159555 1 N px + + Vector 9 Occ=0.000000D+00 E=-1.589049D-01 + MO Center= 1.8D-01, 2.6D+00, 1.0D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.572753 5 H s 9 -0.621768 1 N pz + 8 -0.484670 1 N py 6 0.446529 1 N s + 5 -0.341258 1 N pz 17 0.311855 2 H s + 19 0.309704 3 H s 21 0.292862 4 H s + 7 0.274315 1 N px 4 -0.265940 1 N py + + Vector 10 Occ=0.000000D+00 E= 3.249198D-01 + MO Center= -2.2D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.941611 1 N pz 8 0.736428 1 N py + 22 0.710056 5 H s 7 -0.407694 1 N px + 5 -0.404707 1 N pz 4 -0.317043 1 N py + 18 -0.249295 3 H s 16 -0.245833 2 H s + 14 0.243186 1 N dyz 20 -0.232129 4 H s + + Vector 11 Occ=0.000000D+00 E= 3.501443D-01 + MO Center= -1.9D-01, 3.2D+00, 1.7D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.931811 1 N py 9 -0.654287 1 N pz + 16 0.642173 2 H s 18 -0.521370 3 H s + 4 -0.472753 1 N py 5 0.331685 1 N pz + 14 -0.192113 1 N dyz 7 0.176017 1 N px + 15 0.154695 1 N dzz + + Vector 12 Occ=0.000000D+00 E= 3.512576D-01 + MO Center= -8.5D-02, 3.1D+00, 1.8D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.074949 1 N px 20 0.675122 4 H s + 3 -0.547872 1 N px 18 -0.437828 3 H s + 9 0.399909 1 N pz 11 -0.234455 1 N dxy + 16 -0.226855 2 H s 5 -0.204812 1 N pz + 10 0.152249 1 N dxx 21 -0.150953 4 H s + + Vector 13 Occ=0.000000D+00 E= 4.623928D-01 + MO Center= -4.3D-01, 3.4D+00, 1.9D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.194353 1 N s 21 0.979591 4 H s + 19 0.719852 3 H s 17 0.711782 2 H s + 20 -0.670053 4 H s 2 0.613289 1 N s + 18 -0.563399 3 H s 16 -0.561289 2 H s + 9 -0.441543 1 N pz 8 -0.418143 1 N py + + Vector 14 Occ=0.000000D+00 E= 4.717817D-01 + MO Center= -5.1D-01, 3.4D+00, 1.8D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.405205 4 H s 7 1.135674 1 N px + 19 -0.872873 3 H s 17 -0.816423 2 H s + 3 -0.696339 1 N px 9 0.640567 1 N pz + 20 -0.544956 4 H s 18 0.389258 3 H s + 5 -0.388111 1 N pz 16 0.366142 2 H s + + Vector 15 Occ=0.000000D+00 E= 4.730216D-01 + MO Center= 1.3D-01, 3.3D+00, 2.2D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.330695 2 H s 19 1.289765 3 H s + 8 -1.063068 1 N py 9 0.663908 1 N pz + 4 0.650712 1 N py 16 0.545669 2 H s + 18 -0.526115 3 H s 5 -0.406118 1 N pz + 7 -0.389830 1 N px 3 0.238425 1 N px + + Vector 16 Occ=0.000000D+00 E= 5.300445D-01 + MO Center= 1.5D-01, 2.7D+00, 1.1D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.747320 5 H s 22 -0.878718 5 H s + 9 0.846998 1 N pz 6 -0.734253 1 N s + 8 0.665087 1 N py 5 -0.557660 1 N pz + 4 -0.438584 1 N py 7 -0.385099 1 N px + 2 0.363211 1 N s 3 0.254540 1 N px + + + center of mass + -------------- + x = -0.04296788 y = 5.57709859 z = 2.75288345 + + moments of inertia (a.u.) + ------------------ + 35.842319343893 5.122869338573 6.503425352704 + 5.122869338573 29.995897587633 -11.246511479617 + 6.503425352704 -11.246511479617 24.542243558942 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.322957 1.482704 1.482704 -3.288365 + 1 0 1 0 6.055659 -30.076559 -30.076559 66.208776 + 1 0 0 1 3.360350 -16.550466 -16.550466 36.461282 + + 2 2 0 0 -2.889973 -5.058350 -5.058350 7.226727 + 2 1 1 0 -1.880559 8.877528 8.877528 -19.635614 + 2 1 0 1 -0.985546 4.852287 4.852287 -10.690121 + 2 0 2 0 33.569541 -185.479392 -185.479392 404.528325 + 2 0 1 1 20.179480 -99.461643 -99.461643 219.102767 + 2 0 0 2 8.107666 -59.297177 -59.297177 126.702020 + + + Parallel integral file used 1 records with 0 large values + + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.381593486 (-.148030E+06 kjoule/mol) + quantum energy adjusted -0.381593486 (-.100187E+04 kjoule/mol) + classical energy 0.068246922 (0.179182E+03 kjoule/mol) + total qmmm energy -0.313346563 (-.822691E+03 kjoule/mol) +------------------------------------------------------------------------ + + in mm_write_restart + out mm_write_restart + checkgrad 10 -0.06770940 -0.06769548 0.13916826E-04 0.08307273 0.010000 -0.000669 + in task_qmmm_energy + in task_qmmm_energy_sp + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main + exiting out of qmmm_forces since interface is set qm + qmmm_energy_gradient doing energy + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + number of active qm atoms 0 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 6.0 434 + H 0.35 45 7.0 434 + H_L 0.35 45 7.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 26.2 + Time prior to 1st pass: 26.2 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47642012 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.3820240824 -7.13D+01 1.97D-04 2.01D-05 26.8 + d= 0,ls=0.0,diis 2 -56.3820264461 -2.36D-06 9.89D-05 1.18D-05 27.0 + d= 0,ls=0.0,diis 3 -56.3820271383 -6.92D-07 4.25D-05 5.27D-06 27.1 + d= 0,ls=0.0,diis 4 -56.3820276813 -5.43D-07 5.31D-06 4.70D-08 27.3 + + + Total DFT energy = -56.382027681275 + One electron energy = -102.423402980442 + Coulomb energy = 38.577766092235 + Exchange-Corr. energy = -7.469670105413 + Nuclear repulsion energy = 14.933279312345 + + Numeric. integr. density = 10.000001424310 + + Total iterative time = 1.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.425082D+01 + MO Center= -1.5D-01, 3.2D+00, 1.7D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.989984 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.107477D+00 + MO Center= -1.4D-01, 3.2D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.497651 1 N s 2 -0.430449 1 N s + 1 0.208919 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.420752D-01 + MO Center= -9.4D-02, 3.1D+00, 1.6D+00, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.383394 1 N pz 4 0.306925 1 N py + 22 -0.266640 5 H s 9 0.229277 1 N pz + 8 0.183790 1 N py 3 -0.176963 1 N px + + Vector 4 Occ=2.000000D+00 E=-7.244442D-01 + MO Center= -1.7D-01, 3.1D+00, 2.0D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -0.371286 1 N py 5 0.342684 1 N pz + 16 0.248707 2 H s 8 -0.236606 1 N py + 9 0.218155 1 N pz + + Vector 5 Occ=2.000000D+00 E=-7.236729D-01 + MO Center= -2.2D-01, 3.4D+00, 1.7D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 -0.474276 1 N px 7 -0.302207 1 N px + 18 -0.217973 3 H s 20 0.211287 4 H s + 4 -0.188058 1 N py + + Vector 6 Occ=0.000000D+00 E=-2.633012D-01 + MO Center= -2.4D-01, 3.3D+00, 1.9D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.376110 1 N s 21 0.656370 4 H s + 17 0.652521 2 H s 19 0.650617 3 H s + 23 0.406542 5 H s 2 -0.312239 1 N s + + Vector 7 Occ=0.000000D+00 E=-2.013990D-01 + MO Center= -4.9D-01, 3.7D+00, 1.7D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.067003 4 H s 19 -0.903224 3 H s + 7 0.718484 1 N px 3 0.449858 1 N px + 20 0.241781 4 H s 18 -0.204104 3 H s + 9 0.185998 1 N pz 8 0.178004 1 N py + 17 -0.172335 2 H s + + Vector 8 Occ=0.000000D+00 E=-2.007281D-01 + MO Center= -5.6D-02, 3.1D+00, 2.3D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.140405 2 H s 19 0.716672 3 H s + 8 -0.595250 1 N py 9 0.480211 1 N pz + 21 0.422031 4 H s 4 -0.372202 1 N py + 5 0.300034 1 N pz 16 -0.256813 2 H s + 18 0.161194 3 H s + + Vector 9 Occ=0.000000D+00 E=-1.588941D-01 + MO Center= 1.7D-01, 2.6D+00, 1.0D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.572236 5 H s 9 -0.618010 1 N pz + 8 -0.487355 1 N py 6 0.442540 1 N s + 5 -0.338865 1 N pz 19 0.308016 3 H s + 21 0.306693 4 H s 17 0.305554 2 H s + 7 0.280360 1 N px 4 -0.267470 1 N py + + Vector 10 Occ=0.000000D+00 E= 3.248823D-01 + MO Center= -2.2D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.948811 1 N pz 8 0.726708 1 N py + 22 0.710934 5 H s 7 -0.412865 1 N px + 5 -0.408892 1 N pz 4 -0.310873 1 N py + 16 -0.252184 2 H s 14 0.245753 1 N dyz + 18 -0.241288 3 H s 20 -0.230941 4 H s + + Vector 11 Occ=0.000000D+00 E= 3.494920D-01 + MO Center= -1.6D-01, 3.1D+00, 1.7D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.990146 1 N px 18 -0.651792 3 H s + 8 0.581551 1 N py 3 -0.504071 1 N px + 20 0.496946 4 H s 4 -0.295616 1 N py + 11 -0.276890 1 N dxy 16 0.163229 2 H s + + Vector 12 Occ=0.000000D+00 E= 3.505987D-01 + MO Center= -1.2D-01, 3.2D+00, 1.7D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.757426 1 N pz 8 0.746060 1 N py + 16 0.660708 2 H s 20 -0.473866 4 H s + 7 -0.448630 1 N px 5 0.385436 1 N pz + 4 -0.375832 1 N py 3 0.226936 1 N px + 18 -0.196276 3 H s 14 -0.171686 1 N dyz + + Vector 13 Occ=0.000000D+00 E= 4.631657D-01 + MO Center= -3.1D-01, 3.4D+00, 2.0D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.203025 1 N s 21 0.852372 4 H s + 19 0.794221 3 H s 17 0.780547 2 H s + 20 -0.619676 4 H s 2 0.617991 1 N s + 18 -0.598748 3 H s 16 -0.588879 2 H s + 9 -0.497469 1 N pz 8 -0.412096 1 N py + + Vector 14 Occ=0.000000D+00 E= 4.725884D-01 + MO Center= -6.0D-01, 3.5D+00, 1.8D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.482332 4 H s 7 -1.190740 1 N px + 19 0.900695 3 H s 3 0.728997 1 N px + 17 0.650604 2 H s 20 0.599101 4 H s + 9 -0.549290 1 N pz 18 -0.375651 3 H s + 5 0.335171 1 N pz 16 -0.273611 2 H s + + Vector 15 Occ=0.000000D+00 E= 4.729355D-01 + MO Center= 1.0D-01, 3.3D+00, 2.2D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.383086 2 H s 19 1.226051 3 H s + 8 -1.063712 1 N py 9 0.706907 1 N pz + 4 0.651018 1 N py 16 0.568064 2 H s + 18 -0.498757 3 H s 5 -0.432271 1 N pz + 7 -0.304557 1 N px 3 0.186372 1 N px + + Vector 16 Occ=0.000000D+00 E= 5.300053D-01 + MO Center= 1.5D-01, 2.7D+00, 1.1D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.747523 5 H s 22 0.878418 5 H s + 9 -0.845647 1 N pz 6 0.736122 1 N s + 8 -0.668574 1 N py 5 0.556977 1 N pz + 4 0.439572 1 N py 7 0.383887 1 N px + 2 -0.364695 1 N s 3 -0.253243 1 N px + + + center of mass + -------------- + x = -0.04262067 y = 5.57744580 z = 2.75288345 + + moments of inertia (a.u.) + ------------------ + 35.862384544113 5.136176548377 6.501916279220 + 5.136176548377 29.949217967806 -11.248020553101 + 6.501916279220 -11.248020553101 24.515629139335 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.319234 1.479565 1.479565 -3.278365 + 1 0 1 0 6.058578 -30.080099 -30.080099 66.218776 + 1 0 0 1 3.360574 -16.550354 -16.550354 36.461282 + + 2 2 0 0 -2.910455 -5.045004 -5.045004 7.179554 + 2 1 1 0 -1.868280 8.862597 8.862597 -19.593473 + 2 1 0 1 -0.975202 4.842947 4.842947 -10.661095 + 2 0 2 0 33.613118 -185.523331 -185.523331 404.659780 + 2 0 1 1 20.187917 -99.471938 -99.471938 219.131793 + 2 0 0 2 8.112794 -59.294613 -59.294613 126.702020 + + + Parallel integral file used 1 records with 0 large values + + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.382027681 (-.148031E+06 kjoule/mol) + quantum energy adjusted -0.382027681 (-.100301E+04 kjoule/mol) + classical energy 0.068180501 (0.179008E+03 kjoule/mol) + total qmmm energy -0.313847181 (-.824006E+03 kjoule/mol) +------------------------------------------------------------------------ + + in mm_write_restart + out mm_write_restart + in task_qmmm_energy + in task_qmmm_energy_sp + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main + exiting out of qmmm_forces since interface is set qm + qmmm_energy_gradient doing energy + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + number of active qm atoms 0 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 6.0 434 + H 0.35 45 7.0 434 + H_L 0.35 45 7.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 27.4 + Time prior to 1st pass: 27.4 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47642934 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.3823284216 -7.13D+01 2.19D-04 2.74D-05 28.0 + d= 0,ls=0.0,diis 2 -56.3823327033 -4.28D-06 9.61D-05 7.77D-06 28.1 + d= 0,ls=0.0,diis 3 -56.3823328427 -1.39D-07 4.86D-05 6.87D-06 28.3 + d= 0,ls=0.0,diis 4 -56.3823335488 -7.06D-07 6.73D-06 8.25D-08 28.5 + + + Total DFT energy = -56.382333548836 + One electron energy = -102.438793612231 + Coulomb energy = 38.585014440032 + Exchange-Corr. energy = -7.470526850232 + Nuclear repulsion energy = 14.941972473594 + + Numeric. integr. density = 10.000000375862 + + Total iterative time = 1.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.425076D+01 + MO Center= -1.5D-01, 3.2D+00, 1.7D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 -0.989983 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.107815D+00 + MO Center= -1.4D-01, 3.2D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.497408 1 N s 2 -0.430438 1 N s + 1 0.208901 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.419705D-01 + MO Center= -9.3D-02, 3.1D+00, 1.6D+00, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.389454 1 N pz 4 0.300475 1 N py + 22 -0.266693 5 H s 9 0.233152 1 N pz + 8 0.179643 1 N py 3 -0.175162 1 N px + + Vector 4 Occ=2.000000D+00 E=-7.248338D-01 + MO Center= -2.3D-01, 3.4D+00, 1.7D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.477084 1 N px 7 0.303729 1 N px + 20 -0.215830 4 H s 18 0.213930 3 H s + 4 0.176512 1 N py + + Vector 5 Occ=2.000000D+00 E=-7.241810D-01 + MO Center= -1.6D-01, 3.1D+00, 2.0D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.382309 1 N py 5 -0.333657 1 N pz + 16 -0.247191 2 H s 8 0.243394 1 N py + 9 -0.212627 1 N pz + + Vector 6 Occ=0.000000D+00 E=-2.630730D-01 + MO Center= -2.2D-01, 3.3D+00, 1.9D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.377855 1 N s 19 0.657509 3 H s + 17 0.654284 2 H s 21 0.649370 4 H s + 23 0.406758 5 H s 2 -0.312268 1 N s + + Vector 7 Occ=0.000000D+00 E=-2.009627D-01 + MO Center= 4.5D-02, 3.2D+00, 2.3D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.107859 2 H s 19 -0.827854 3 H s + 8 0.614115 1 N py 9 -0.450422 1 N pz + 4 0.383749 1 N py 5 -0.281654 1 N pz + 21 -0.279771 4 H s 16 0.249671 2 H s + 18 -0.186871 3 H s + + Vector 8 Occ=0.000000D+00 E=-2.003201D-01 + MO Center= -6.0D-01, 3.6D+00, 1.7D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.123853 4 H s 19 0.798748 3 H s + 7 -0.718055 1 N px 3 -0.448101 1 N px + 17 0.313647 2 H s 20 -0.251809 4 H s + 9 -0.247081 1 N pz 18 0.179668 3 H s + 5 -0.154216 1 N pz + + Vector 9 Occ=0.000000D+00 E=-1.590562D-01 + MO Center= 1.7D-01, 2.6D+00, 1.0D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.571959 5 H s 9 0.618619 1 N pz + 8 0.484791 1 N py 6 -0.441467 1 N s + 5 0.339473 1 N pz 17 -0.308485 2 H s + 21 -0.307883 4 H s 19 -0.304222 3 H s + 7 -0.282665 1 N px 4 0.265816 1 N py + + Vector 10 Occ=0.000000D+00 E= 3.242787D-01 + MO Center= -2.2D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.920067 1 N pz 8 -0.742953 1 N py + 22 -0.708984 5 H s 7 0.438484 1 N px + 5 0.394261 1 N pz 4 0.320823 1 N py + 20 0.254720 4 H s 18 0.242974 3 H s + 14 -0.239874 1 N dyz 16 0.232586 2 H s + + Vector 11 Occ=0.000000D+00 E= 3.493315D-01 + MO Center= -1.1D-01, 3.2D+00, 1.7D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.788301 1 N pz 8 -0.656494 1 N py + 16 -0.650242 2 H s 7 0.521566 1 N px + 20 0.508927 4 H s 5 -0.397966 1 N pz + 4 0.335074 1 N py 3 -0.264630 1 N px + 14 0.172998 1 N dyz 10 0.161028 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 3.503802D-01 + MO Center= -1.6D-01, 3.1D+00, 1.7D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.947543 1 N px 18 0.672546 3 H s + 8 -0.655854 1 N py 3 0.478486 1 N px + 20 -0.447959 4 H s 4 0.332096 1 N py + 11 0.275626 1 N dxy 16 -0.216488 2 H s + + Vector 13 Occ=0.000000D+00 E= 4.637570D-01 + MO Center= -2.3D-01, 3.4D+00, 2.0D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.201384 1 N s 19 0.841696 3 H s + 17 0.832949 2 H s 21 0.753333 4 H s + 2 0.618037 1 N s 18 -0.612398 3 H s + 16 -0.612380 2 H s 20 -0.579450 4 H s + 9 -0.540554 1 N pz 8 -0.412421 1 N py + + Vector 14 Occ=0.000000D+00 E= 4.728537D-01 + MO Center= 1.5D-01, 3.4D+00, 2.2D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.332171 3 H s 17 1.287498 2 H s + 8 1.058797 1 N py 4 -0.647991 1 N py + 9 -0.630090 1 N pz 18 0.543836 3 H s + 16 -0.527341 2 H s 7 0.453281 1 N px + 5 0.385408 1 N pz 3 -0.277152 1 N px + + Vector 15 Occ=0.000000D+00 E= 4.733213D-01 + MO Center= -7.2D-01, 3.4D+00, 1.8D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.542482 4 H s 7 1.159441 1 N px + 17 -0.771401 2 H s 3 -0.709055 1 N px + 19 -0.680432 3 H s 20 -0.639850 4 H s + 9 0.600732 1 N pz 5 -0.368843 1 N pz + 16 0.305297 2 H s 18 0.268595 3 H s + + Vector 16 Occ=0.000000D+00 E= 5.299777D-01 + MO Center= 1.5D-01, 2.7D+00, 1.1D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.747154 5 H s 22 0.879305 5 H s + 9 -0.845693 1 N pz 6 0.740410 1 N s + 8 -0.662290 1 N py 5 0.557231 1 N pz + 4 0.437018 1 N py 7 0.385425 1 N px + 2 -0.366966 1 N s 3 -0.253355 1 N px + + + center of mass + -------------- + x = -0.04262067 y = 5.57675138 z = 2.75288345 + + moments of inertia (a.u.) + ------------------ + 35.822448710166 5.089594211796 6.501916279220 + 5.089594211796 29.949217967806 -11.245002406133 + 6.501916279220 -11.245002406133 24.475693305388 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.318571 1.479897 1.479897 -3.278365 + 1 0 1 0 6.052268 -30.073254 -30.073254 66.198776 + 1 0 0 1 3.360616 -16.550333 -16.550333 36.461282 + + 2 2 0 0 -2.906962 -5.043258 -5.043258 7.179554 + 2 1 1 0 -1.839273 8.853564 8.853564 -19.546400 + 2 1 0 1 -0.972588 4.844254 4.844254 -10.661095 + 2 0 2 0 33.528257 -185.434406 -185.434406 404.397070 + 2 0 1 1 20.171742 -99.450999 -99.450999 219.073740 + 2 0 0 2 8.114078 -59.293971 -59.293971 126.702020 + + + Parallel integral file used 1 records with 0 large values + + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.382333549 (-.148032E+06 kjoule/mol) + quantum energy adjusted -0.382333549 (-.100382E+04 kjoule/mol) + classical energy 0.068126404 (0.178866E+03 kjoule/mol) + total qmmm energy -0.314207145 (-.824951E+03 kjoule/mol) +------------------------------------------------------------------------ + + in mm_write_restart + out mm_write_restart + checkgrad 11 0.01800875 0.01799820 0.10545111E-04 0.04662905 0.010000 0.000185 + in task_qmmm_energy + in task_qmmm_energy_sp + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main + exiting out of qmmm_forces since interface is set qm + qmmm_energy_gradient doing energy + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + number of active qm atoms 0 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 6.0 434 + H 0.35 45 7.0 434 + H_L 0.35 45 7.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 28.5 + Time prior to 1st pass: 28.5 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47643197 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.3822994894 -7.13D+01 1.38D-04 1.12D-05 29.1 + d= 0,ls=0.0,diis 2 -56.3823015249 -2.04D-06 3.35D-05 7.44D-07 29.3 + d= 0,ls=0.0,diis 3 -56.3823015701 -4.52D-08 1.63D-05 4.62D-07 29.4 + d= 0,ls=0.0,diis 4 -56.3823016129 -4.28D-08 5.11D-06 7.81D-08 29.6 + + + Total DFT energy = -56.382301612942 + One electron energy = -102.435583666686 + Coulomb energy = 38.582872118828 + Exchange-Corr. energy = -7.470286250238 + Nuclear repulsion energy = 14.940696185154 + + Numeric. integr. density = 10.000000202391 + + Total iterative time = 1.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.425078D+01 + MO Center= -1.5D-01, 3.2D+00, 1.7D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 -0.989983 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.107755D+00 + MO Center= -1.4D-01, 3.2D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.497476 1 N s 2 -0.430458 1 N s + 1 0.208913 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.423311D-01 + MO Center= -9.9D-02, 3.1D+00, 1.6D+00, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.383371 1 N pz 4 -0.302284 1 N py + 22 0.266632 5 H s 9 -0.229334 1 N pz + 3 0.184860 1 N px 8 -0.180848 1 N py + + Vector 4 Occ=2.000000D+00 E=-7.244587D-01 + MO Center= -8.7D-02, 3.4D+00, 1.8D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.394312 1 N px 4 0.324342 1 N py + 7 0.251184 1 N px 18 0.248322 3 H s + 8 0.206451 1 N py + + Vector 5 Occ=2.000000D+00 E=-7.241276D-01 + MO Center= -3.0D-01, 3.1D+00, 1.9D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.343470 1 N pz 3 -0.276006 1 N px + 4 0.266366 1 N py 16 -0.226910 2 H s + 9 -0.218508 1 N pz 20 0.200672 4 H s + 7 -0.175739 1 N px 8 0.169759 1 N py + + Vector 6 Occ=0.000000D+00 E=-2.630450D-01 + MO Center= -2.3D-01, 3.3D+00, 1.9D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.378211 1 N s 19 -0.656349 3 H s + 17 -0.654129 2 H s 21 -0.649960 4 H s + 23 -0.408244 5 H s 2 0.312279 1 N s + + Vector 7 Occ=0.000000D+00 E=-2.009268D-01 + MO Center= -1.7D-02, 3.1D+00, 2.3D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.130570 2 H s 19 0.758248 3 H s + 8 -0.602842 1 N py 9 0.470133 1 N pz + 4 -0.376920 1 N py 21 0.371701 4 H s + 5 0.293940 1 N pz 16 -0.254853 2 H s + 18 0.170891 3 H s + + Vector 8 Occ=0.000000D+00 E=-2.006793D-01 + MO Center= -5.3D-01, 3.7D+00, 1.7D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.093208 4 H s 19 0.866321 3 H s + 7 -0.719505 1 N px 3 -0.449473 1 N px + 20 -0.245675 4 H s 17 0.222169 2 H s + 9 -0.210029 1 N pz 18 0.195477 3 H s + 8 -0.153758 1 N py + + Vector 9 Occ=0.000000D+00 E=-1.588841D-01 + MO Center= 1.7D-01, 2.6D+00, 1.0D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.571812 5 H s 9 -0.617402 1 N pz + 8 -0.485964 1 N py 6 0.439797 1 N s + 5 -0.338529 1 N pz 21 0.315978 4 H s + 17 0.305570 2 H s 19 0.302652 3 H s + 7 0.285640 1 N px 4 -0.266394 1 N py + + Vector 10 Occ=0.000000D+00 E= 3.248635D-01 + MO Center= -2.2D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.942050 1 N pz 8 0.739572 1 N py + 22 0.711567 5 H s 7 -0.408421 1 N px + 5 -0.405083 1 N pz 4 -0.317761 1 N py + 18 -0.249214 3 H s 16 -0.243423 2 H s + 14 0.243205 1 N dyz 20 -0.229909 4 H s + + Vector 11 Occ=0.000000D+00 E= 3.491320D-01 + MO Center= -7.5D-02, 3.2D+00, 1.7D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.843489 1 N px 9 -0.671022 1 N pz + 20 -0.645777 4 H s 16 0.517909 2 H s + 3 0.426941 1 N px 8 0.401128 1 N py + 5 0.342627 1 N pz 4 -0.202316 1 N py + 10 -0.175101 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 3.501149D-01 + MO Center= -2.0D-01, 3.1D+00, 1.7D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.842870 1 N py 7 0.694998 1 N px + 18 -0.670511 3 H s 16 0.441544 2 H s + 4 -0.428290 1 N py 9 -0.367492 1 N pz + 3 -0.351084 1 N px 11 -0.243521 1 N dxy + 20 0.234704 4 H s 5 0.184870 1 N pz + + Vector 13 Occ=0.000000D+00 E= 4.635895D-01 + MO Center= -2.4D-01, 3.4D+00, 2.0D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.203617 1 N s 19 -0.834484 3 H s + 17 -0.824766 2 H s 21 -0.768228 4 H s + 2 -0.618490 1 N s 18 0.612298 3 H s + 16 0.610367 2 H s 20 0.585370 4 H s + 9 0.529321 1 N pz 8 0.408969 1 N py + + Vector 14 Occ=0.000000D+00 E= 4.728733D-01 + MO Center= 1.5D-01, 3.4D+00, 2.2D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.350515 3 H s 17 -1.265583 2 H s + 8 -1.054655 1 N py 4 0.645442 1 N py + 9 0.613407 1 N pz 18 -0.550805 3 H s + 16 0.518668 2 H s 7 -0.485521 1 N px + 5 -0.375154 1 N pz 3 0.296920 1 N px + + Vector 15 Occ=0.000000D+00 E= 4.731922D-01 + MO Center= -7.1D-01, 3.4D+00, 1.8D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.532269 4 H s 7 -1.144070 1 N px + 17 0.815239 2 H s 3 0.699824 1 N px + 19 0.652623 3 H s 20 0.633531 4 H s + 9 -0.622426 1 N pz 5 0.381878 1 N pz + 16 -0.325262 2 H s 18 -0.259077 3 H s + + Vector 16 Occ=0.000000D+00 E= 5.299779D-01 + MO Center= 1.5D-01, 2.7D+00, 1.1D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.747656 5 H s 22 -0.878219 5 H s + 9 0.848257 1 N pz 6 -0.737289 1 N s + 8 0.665168 1 N py 5 -0.557927 1 N pz + 4 -0.437956 1 N py 7 -0.385280 1 N px + 2 0.365634 1 N s 3 0.253268 1 N px + + + center of mass + -------------- + x = -0.04262067 y = 5.57709859 z = 2.75323066 + + moments of inertia (a.u.) + ------------------ + 35.845434774108 5.112885380087 6.525207447510 + 5.112885380087 29.952333398021 -11.256495438104 + 6.525207447510 -11.256495438104 24.495563939115 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.318821 1.479772 1.479772 -3.278365 + 1 0 1 0 6.055457 -30.076660 -30.076660 66.208776 + 1 0 0 1 3.363758 -16.553762 -16.553762 36.471282 + + 2 2 0 0 -2.907446 -5.043500 -5.043500 7.179554 + 2 1 1 0 -1.853498 8.858219 8.858219 -19.569937 + 2 1 0 1 -0.985789 4.849421 4.849421 -10.684632 + 2 0 2 0 33.571798 -185.478264 -185.478264 404.528325 + 2 0 1 1 20.202593 -99.482926 -99.482926 219.168444 + 2 0 0 2 8.130495 -59.314839 -59.314839 126.760172 + + + Parallel integral file used 1 records with 0 large values + + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.382301613 (-.148032E+06 kjoule/mol) + quantum energy adjusted -0.382301613 (-.100373E+04 kjoule/mol) + classical energy 0.068148016 (0.178923E+03 kjoule/mol) + total qmmm energy -0.314153597 (-.824810E+03 kjoule/mol) +------------------------------------------------------------------------ + + in mm_write_restart + out mm_write_restart + in task_qmmm_energy + in task_qmmm_energy_sp + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main + exiting out of qmmm_forces since interface is set qm + qmmm_energy_gradient doing energy + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + number of active qm atoms 0 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 6.0 434 + H 0.35 45 7.0 434 + H_L 0.35 45 7.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 29.6 + Time prior to 1st pass: 29.6 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47643704 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.3820553939 -7.13D+01 2.07D-04 2.47D-05 30.2 + d= 0,ls=0.0,diis 2 -56.3820596040 -4.21D-06 7.42D-05 4.24D-06 30.4 + d= 0,ls=0.0,diis 3 -56.3820596183 -1.43D-08 4.02D-05 4.37D-06 30.6 + d= 0,ls=0.0,diis 4 -56.3820600599 -4.42D-07 6.95D-06 9.95D-08 30.7 + + + Total DFT energy = -56.382060059920 + One electron energy = -102.424936939796 + Coulomb energy = 38.578032248920 + Exchange-Corr. energy = -7.469703764799 + Nuclear repulsion energy = 14.934548395755 + + Numeric. integr. density = 10.000001359373 + + Total iterative time = 1.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.425080D+01 + MO Center= -1.5D-01, 3.2D+00, 1.7D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 -0.989984 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.107539D+00 + MO Center= -1.4D-01, 3.2D+00, 1.7D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.497583 1 N s 2 0.430429 1 N s + 1 -0.208907 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.417289D-01 + MO Center= -8.8D-02, 3.1D+00, 1.6D+00, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.389607 1 N pz 4 0.304831 1 N py + 22 -0.266623 5 H s 9 0.233183 1 N pz + 8 0.182402 1 N py 3 -0.167051 1 N px + + Vector 4 Occ=2.000000D+00 E=-7.244954D-01 + MO Center= -2.8D-01, 3.1D+00, 1.9D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.339046 1 N pz 4 -0.299210 1 N py + 3 0.245562 1 N px 16 0.232182 2 H s + 9 0.216192 1 N pz 20 -0.190605 4 H s + 8 -0.190475 1 N py 7 0.156421 1 N px + + Vector 5 Occ=2.000000D+00 E=-7.240417D-01 + MO Center= -1.2D-01, 3.4D+00, 1.8D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 -0.421406 1 N px 4 -0.291637 1 N py + 7 -0.268383 1 N px 18 -0.242664 3 H s + 8 -0.185923 1 N py 20 0.161415 4 H s + + Vector 6 Occ=0.000000D+00 E=-2.633296D-01 + MO Center= -2.3D-01, 3.3D+00, 1.9D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.375763 1 N s 21 -0.655724 4 H s + 17 -0.652729 2 H s 19 -0.651797 3 H s + 23 -0.405057 5 H s 2 0.312230 1 N s + + Vector 7 Occ=0.000000D+00 E=-2.010729D-01 + MO Center= -2.9D-01, 3.8D+00, 1.7D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.037213 3 H s 21 0.951379 4 H s + 7 0.697156 1 N px 3 0.436072 1 N px + 8 0.303974 1 N py 18 -0.233778 3 H s + 20 0.215007 4 H s 4 0.190181 1 N py + + Vector 8 Occ=0.000000D+00 E=-2.007377D-01 + MO Center= -2.6D-01, 3.0D+00, 2.3D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.149478 2 H s 21 -0.647598 4 H s + 8 0.542372 1 N py 9 -0.508324 1 N pz + 19 -0.501468 3 H s 4 0.338895 1 N py + 5 -0.317679 1 N pz 16 0.258686 2 H s + 7 -0.182077 1 N px + + Vector 9 Occ=0.000000D+00 E=-1.590653D-01 + MO Center= 1.7D-01, 2.6D+00, 1.0D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.572331 5 H s 9 0.619208 1 N pz + 8 0.486193 1 N py 6 -0.444144 1 N s + 5 0.339798 1 N pz 19 -0.309594 3 H s + 17 -0.308425 2 H s 21 -0.298687 4 H s + 7 -0.277410 1 N px 4 0.266899 1 N py + + Vector 10 Occ=0.000000D+00 E= 3.243019D-01 + MO Center= -2.2D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.927911 1 N pz 8 -0.729416 1 N py + 22 -0.708420 5 H s 7 0.441799 1 N px + 5 0.398651 1 N pz 4 0.313542 1 N py + 20 0.254845 4 H s 14 -0.242658 1 N dyz + 16 0.242212 2 H s 18 0.235016 3 H s + + Vector 11 Occ=0.000000D+00 E= 3.498327D-01 + MO Center= -2.0D-01, 3.1D+00, 1.7D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.822712 1 N py 7 -0.755241 1 N px + 18 0.682299 3 H s 4 0.416130 1 N py + 16 -0.388475 2 H s 3 0.384435 1 N px + 20 -0.286641 4 H s 9 0.279244 1 N pz + 11 0.256381 1 N dxy + + Vector 12 Occ=0.000000D+00 E= 3.507144D-01 + MO Center= -7.6D-02, 3.2D+00, 1.7D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.766411 1 N px 9 0.732393 1 N pz + 20 0.614240 4 H s 16 -0.564378 2 H s + 8 -0.456926 1 N py 3 -0.389003 1 N px + 5 -0.368972 1 N pz 4 0.232269 1 N py + 10 0.172847 1 N dxx + + Vector 13 Occ=0.000000D+00 E= 4.633427D-01 + MO Center= -3.0D-01, 3.4D+00, 2.0D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.201493 1 N s 21 0.837997 4 H s + 19 0.801810 3 H s 17 0.789249 2 H s + 2 0.617887 1 N s 20 -0.614101 4 H s + 18 -0.599113 3 H s 16 -0.591232 2 H s + 9 -0.508945 1 N pz 8 -0.415582 1 N py + + Vector 14 Occ=0.000000D+00 E= 4.727033D-01 + MO Center= -5.9D-01, 3.5D+00, 1.7D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.482884 4 H s 7 1.206718 1 N px + 19 -0.949387 3 H s 3 -0.738568 1 N px + 20 -0.601495 4 H s 17 -0.576152 2 H s + 9 0.511298 1 N pz 18 0.393529 3 H s + 5 -0.312083 1 N pz 16 0.241026 2 H s + + Vector 15 Occ=0.000000D+00 E= 4.729143D-01 + MO Center= 8.2D-02, 3.2D+00, 2.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.410881 2 H s 19 -1.183610 3 H s + 8 1.061924 1 N py 9 -0.731254 1 N pz + 4 -0.649961 1 N py 16 -0.579343 2 H s + 18 0.481728 3 H s 5 0.447172 1 N pz + 7 0.246588 1 N px 21 -0.208897 4 H s + + Vector 16 Occ=0.000000D+00 E= 5.300014D-01 + MO Center= 1.5D-01, 2.7D+00, 1.1D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.747046 5 H s 22 0.879488 5 H s + 9 -0.843075 1 N pz 6 0.739163 1 N s + 8 -0.665764 1 N py 5 0.556270 1 N pz + 4 0.438665 1 N py 7 0.384105 1 N px + 2 -0.365986 1 N s 3 -0.253378 1 N px + + + center of mass + -------------- + x = -0.04262067 y = 5.57709859 z = 2.75253624 + + moments of inertia (a.u.) + ------------------ + 35.839398480171 5.112885380087 6.478625110930 + 5.112885380087 29.946297104084 -11.236527521131 + 6.478625110930 -11.236527521131 24.495563939115 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.319012 1.479676 1.479676 -3.278365 + 1 0 1 0 6.055385 -30.076695 -30.076695 66.208776 + 1 0 0 1 3.357427 -16.546927 -16.546927 36.451282 + + 2 2 0 0 -2.909921 -5.044738 -5.044738 7.179554 + 2 1 1 0 -1.854245 8.857846 8.857846 -19.569937 + 2 1 0 1 -0.962090 4.837734 4.837734 -10.637558 + 2 0 2 0 33.569406 -185.479459 -185.479459 404.528325 + 2 0 1 1 20.157025 -99.440032 -99.440032 219.037089 + 2 0 0 2 8.096450 -59.273809 -59.273809 126.644067 + + + Parallel integral file used 1 records with 0 large values + + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.382060060 (-.148031E+06 kjoule/mol) + quantum energy adjusted -0.382060060 (-.100310E+04 kjoule/mol) + classical energy 0.068160498 (0.178955E+03 kjoule/mol) + total qmmm energy -0.313899562 (-.824143E+03 kjoule/mol) +------------------------------------------------------------------------ + + in mm_write_restart + out mm_write_restart + checkgrad 12 -0.01271218 -0.01270174 0.10445829E-04 0.05246297 0.010000 -0.000122 Using diagonal initial Hessian @@ -10530,82 +9004,42 @@ QM/MM of Lys monomer ---------------- ---------------- ---------------- -3.6509506085 61.3499541959 34.6216698236 - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in mm_get_solute_force_quant - in mm_get_solute_force_gen - out mm_get_solute_force_gen - out mm_get_solute_force_quant - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.47343333 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.154 3.179 1.747 7.00 -ATOM 2 H -0.098 2.605 2.742 1.00 -ATOM 3 H 0.493 4.127 1.814 1.00 -ATOM 4 H -1.245 3.475 1.536 1.00 -ATOM 5 H_L 0.182 2.597 1.007 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "full_geometry" - -------------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.15450000 3.17950000 1.74700000 - 2 H 1.0000 -0.09850000 2.60550000 2.74200000 - 3 H 1.0000 0.49350000 4.12750000 1.81400000 - 4 H 1.0000 -1.24550000 3.47550000 1.53600000 - 5 H_L 1.0000 0.18212874 2.59718658 1.00655252 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - H_L 1.007825 - - - Effective nuclear repulsion energy (a.u.) 15.1137907747 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -3.3067772015 66.2579251720 36.5237782721 + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 4 5 + i_ig 19 20 + 21 22 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 NWChem DFT Module ----------------- @@ -10630,9 +9064,9 @@ ATOM 5 H_L 0.182 2.597 1.007 1.00 Maximum number of iterations: 100 AO basis - number of functions: 23 number of shells: 14 - Convergence on energy requested: 1.00E-06 - Convergence on density requested: 1.00E-05 - Convergence on gradient requested: 5.00E-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -10648,7 +9082,7 @@ ATOM 5 H_L 0.182 2.597 1.007 1.00 --- ---------- --------- --------- --------- N 0.65 49 6.0 434 H 0.35 45 7.0 434 - H_L 0.35 45 6.0 434 + H_L 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 229 Spatial weights used: Erf1 @@ -10658,7 +9092,7 @@ ATOM 5 H_L 0.182 2.597 1.007 1.00 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -10670,210 +9104,216 @@ ATOM 5 H_L 0.182 2.597 1.007 1.00 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00E-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-08 - Spatial weight screening/radius(au): 1.54E+01 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : QM/MM of Lys monomer - Time prior to 1st pass: 114.8 + Time after variat. SCF: 30.8 + Time prior to 1st pass: 30.8 - #quartets = 5.565E+03 #integrals = 3.621E+04 #direct = 0.0% #cached =100.0% + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% Integral file = ./lys.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 35198 + Max. records in memory = 3 Max. records in file = 893417 No. of bits per label = 8 No. of bits per value = 64 Grid_pts file = ./lys.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 37 Max. recs in file = 187715 + Max. records in memory = 37 Max. recs in file = 47643441 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.10 32097685 - Stack Space remaining (MW): 32.76 32763015 + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.3810822562 -7.15E+01 1.04E-04 6.18E-06 116.7 - d= 0,ls=0.0,diis 2 -56.3810833017 -1.05E-06 3.60E-05 1.03E-06 117.3 - d= 0,ls=0.0,diis 3 -56.3810833089 -7.24E-09 1.95E-05 1.01E-06 117.9 - d= 0,ls=0.0,diis 4 -56.3810834107 -1.02E-07 3.45E-06 2.49E-08 118.5 + d= 0,ls=0.0,diis 1 -56.3821832289 -7.13D+01 1.04D-04 6.19D-06 31.4 + d= 0,ls=0.0,diis 2 -56.3821842812 -1.05D-06 3.72D-05 1.07D-06 31.5 + d= 0,ls=0.0,diis 3 -56.3821842857 -4.49D-09 2.01D-05 1.09D-06 31.7 + d= 0,ls=0.0,diis 4 -56.3821843962 -1.11D-07 3.49D-06 2.51D-08 31.9 - Total DFT energy = -56.381083410718 - One electron energy = -102.730413604408 - Coulomb energy = 38.722958576651 - Exchange-Corr. energy = -7.487419157700 - Nuclear repulsion energy = 15.113790774740 + Total DFT energy = -56.382184396245 + One electron energy = -102.431089248268 + Coulomb energy = 38.581343710644 + Exchange-Corr. energy = -7.470093494788 + Nuclear repulsion energy = 14.937654636166 - Numeric. integr. density = 10.000000057571 + Numeric. integr. density = 10.000000480716 - Total iterative time = 3.6s + Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 2 Occ=2.000000E+00 E=-1.115023E+00 - MO Center= -1.4E-01, 3.1E+00, 1.7E+00, r^2= 7.2E-01 + Vector 1 Occ=2.000000D+00 E=-1.425079D+01 + MO Center= -1.5D-01, 3.2D+00, 1.7D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.490905 1 N s 2 -0.430645 1 N s - 1 0.208815 1 N s + 1 0.989984 1 N s - Vector 3 Occ=2.000000E+00 E=-7.518123E-01 - MO Center= -1.0E-01, 3.1E+00, 1.6E+00, r^2= 9.2E-01 + Vector 2 Occ=2.000000D+00 E=-1.107647D+00 + MO Center= -1.4D-01, 3.2D+00, 1.7D+00, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.389138 1 N pz 4 0.305896 1 N py - 22 -0.266924 5 H s 9 0.226420 1 N pz - 8 0.177985 1 N py 3 -0.177240 1 N px + 6 0.497529 1 N s 2 0.430444 1 N s + 1 -0.208910 1 N s - Vector 4 Occ=2.000000E+00 E=-7.263283E-01 - MO Center= -2.4E-01, 3.1E+00, 1.9E+00, r^2= 1.0E+00 + Vector 3 Occ=2.000000D+00 E=-7.420226D-01 + MO Center= -9.3D-02, 3.1D+00, 1.6D+00, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -0.346470 1 N pz 4 0.334237 1 N py - 16 -0.242499 2 H s 9 -0.220970 1 N pz - 8 0.213172 1 N py 3 -0.183840 1 N px - 20 0.165212 4 H s + 5 -0.386435 1 N pz 4 -0.303692 1 N py + 22 0.266679 5 H s 9 -0.231221 1 N pz + 8 -0.181710 1 N py 3 0.176117 1 N px - Vector 5 Occ=2.000000E+00 E=-7.262623E-01 - MO Center= -1.6E-01, 3.4E+00, 1.7E+00, r^2= 1.0E+00 + Vector 4 Occ=2.000000D+00 E=-7.243186D-01 + MO Center= -2.4D-01, 3.1D+00, 1.9D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.448986 1 N px 7 0.286356 1 N px - 4 0.252859 1 N py 18 0.235442 3 H s - 20 -0.184577 4 H s 8 0.161284 1 N py + 5 0.346050 1 N pz 4 -0.334020 1 N py + 16 0.242796 2 H s 9 0.220407 1 N pz + 8 -0.212748 1 N py 3 0.183330 1 N px + 20 -0.165271 4 H s - Vector 6 Occ=0.000000E+00 E=-2.623705E-01 - MO Center= -2.4E-01, 3.3E+00, 1.9E+00, r^2= 2.9E+00 + Vector 5 Occ=2.000000D+00 E=-7.242525D-01 + MO Center= -1.6D-01, 3.4D+00, 1.7D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.369822 1 N s 19 -0.665017 3 H s - 17 -0.664306 2 H s 21 -0.663623 4 H s - 23 -0.357530 5 H s 2 0.308409 1 N s + 3 0.448536 1 N px 7 0.285686 1 N px + 4 0.252417 1 N py 18 0.235670 3 H s + 20 -0.184866 4 H s 8 0.160786 1 N py - Vector 7 Occ=0.000000E+00 E=-2.025385E-01 - MO Center= 7.1E-02, 3.7E+00, 1.9E+00, r^2= 2.3E+00 + Vector 6 Occ=0.000000D+00 E=-2.631840D-01 + MO Center= -2.3D-01, 3.3D+00, 1.9D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.149758 3 H s 21 -0.598652 4 H s - 7 -0.557933 1 N px 17 -0.552769 2 H s - 8 -0.502167 1 N py 3 -0.348897 1 N px - 4 -0.314027 1 N py 18 0.260764 3 H s + 6 1.377015 1 N s 19 -0.654109 3 H s + 17 -0.653456 2 H s 21 -0.652803 4 H s + 23 -0.406668 5 H s 2 0.312257 1 N s - Vector 8 Occ=0.000000E+00 E=-2.024494E-01 - MO Center= -6.2E-01, 3.0E+00, 2.1E+00, r^2= 2.3E+00 + Vector 7 Occ=0.000000D+00 E=-2.008960D-01 + MO Center= 7.1D-02, 3.7D+00, 1.9D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -1.009448 2 H s 21 0.983590 4 H s - 9 0.493968 1 N pz 7 0.453967 1 N px - 8 -0.365558 1 N py 5 0.308810 1 N pz - 3 0.283810 1 N px 16 -0.228798 2 H s - 4 -0.228544 1 N py 20 0.222852 4 H s + 19 1.151341 3 H s 21 -0.599812 4 H s + 7 -0.558758 1 N px 17 -0.552880 2 H s + 8 -0.502689 1 N py 3 -0.349310 1 N px + 4 -0.314262 1 N py 18 0.259582 3 H s - Vector 9 Occ=0.000000E+00 E=-1.416737E-01 - MO Center= 1.9E-01, 2.6E+00, 9.9E-01, r^2= 1.8E+00 + Vector 8 Occ=0.000000D+00 E=-2.008071D-01 + MO Center= -6.2D-01, 3.0D+00, 2.1D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.717284 5 H s 9 0.639015 1 N pz - 6 -0.595535 1 N s 8 0.502456 1 N py - 5 0.329762 1 N pz 7 -0.290811 1 N px - 21 -0.287478 4 H s 17 -0.287255 2 H s - 19 -0.286678 3 H s 4 0.259308 1 N py + 17 1.011061 2 H s 21 -0.984539 4 H s + 9 -0.494664 1 N pz 7 -0.454210 1 N px + 8 0.366209 1 N py 5 -0.309154 1 N pz + 3 -0.283879 1 N px 4 0.228884 1 N py + 16 0.227811 2 H s 20 -0.221750 4 H s - Vector 10 Occ=0.000000E+00 E= 3.138490E-01 - MO Center= -2.3E-01, 3.3E+00, 1.9E+00, r^2= 1.6E+00 + Vector 9 Occ=0.000000D+00 E=-1.589752D-01 + MO Center= 1.7D-01, 2.6D+00, 1.0D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.979714 1 N pz 8 -0.770218 1 N py - 22 -0.700695 5 H s 7 0.445992 1 N px - 5 0.390351 1 N pz 4 0.306883 1 N py - 6 0.296280 1 N s 20 0.244450 4 H s - 16 0.244268 2 H s 18 0.243869 3 H s + 23 1.572098 5 H s 9 0.618303 1 N pz + 8 0.486089 1 N py 6 -0.441993 1 N s + 5 0.339162 1 N pz 21 -0.307317 4 H s + 17 -0.306995 2 H s 19 -0.306133 3 H s + 7 -0.281522 1 N px 4 0.266652 1 N py - Vector 11 Occ=0.000000E+00 E= 3.488176E-01 - MO Center= -8.3E-02, 3.1E+00, 1.7E+00, r^2= 1.8E+00 + Vector 10 Occ=0.000000D+00 E= 3.245885D-01 + MO Center= -2.2D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.053990 1 N px 20 0.678526 4 H s - 3 -0.535085 1 N px 9 0.446637 1 N pz - 18 -0.415067 3 H s 16 -0.264096 2 H s - 11 -0.230022 1 N dxy 5 -0.226678 1 N pz - 10 0.156024 1 N dxx 21 -0.153109 4 H s + 9 -0.934774 1 N pz 8 -0.734799 1 N py + 22 -0.710098 5 H s 7 0.425776 1 N px + 5 0.401728 1 N pz 4 0.315793 1 N py + 14 -0.242911 1 N dyz 20 0.242850 4 H s + 16 0.242581 2 H s 18 0.242038 3 H s - Vector 12 Occ=0.000000E+00 E= 3.489254E-01 - MO Center= -1.9E-01, 3.2E+00, 1.7E+00, r^2= 1.8E+00 + Vector 11 Occ=0.000000D+00 E= 3.498883D-01 + MO Center= -8.1D-02, 3.1D+00, 1.7D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.930873 1 N py 16 -0.631549 2 H s - 9 0.627766 1 N pz 18 0.544124 3 H s - 4 0.472494 1 N py 5 -0.318618 1 N pz - 7 -0.228373 1 N px 14 0.191478 1 N dyz - 11 0.157676 1 N dxy 15 -0.153364 1 N dzz + 7 1.060224 1 N px 20 0.676724 4 H s + 3 -0.537559 1 N px 9 0.448006 1 N pz + 18 -0.415235 3 H s 16 -0.262264 2 H s + 11 -0.228641 1 N dxy 5 -0.227078 1 N pz + 10 0.154772 1 N dxx - Vector 13 Occ=0.000000E+00 E= 4.641462E-01 - MO Center= -2.7E-01, 3.4E+00, 2.0E+00, r^2= 2.5E+00 + Vector 12 Occ=0.000000D+00 E= 3.499963D-01 + MO Center= -1.9D-01, 3.2D+00, 1.7D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -1.153296 1 N s 19 0.835720 3 H s - 17 0.822086 2 H s 21 0.816054 4 H s - 2 0.610628 1 N s 18 -0.598905 3 H s - 16 -0.593028 2 H s 20 -0.591022 4 H s - 9 -0.580562 1 N pz 8 -0.461280 1 N py + 8 0.935998 1 N py 9 -0.632101 1 N pz + 16 0.630590 2 H s 18 -0.542035 3 H s + 4 -0.474493 1 N py 5 0.320396 1 N pz + 7 0.227492 1 N px 14 -0.190382 1 N dyz + 11 -0.157015 1 N dxy 15 0.152235 1 N dzz - Vector 14 Occ=0.000000E+00 E= 4.718255E-01 - MO Center= 1.3E-01, 3.6E+00, 2.0E+00, r^2= 2.4E+00 + Vector 13 Occ=0.000000D+00 E= 4.634714D-01 + MO Center= -2.7D-01, 3.4D+00, 2.0D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.488275 3 H s 8 -0.964769 1 N py - 17 -0.964384 2 H s 7 -0.804115 1 N px - 18 -0.603401 3 H s 4 0.589344 1 N py - 21 -0.540975 4 H s 3 0.490878 1 N px - 9 0.400653 1 N pz 16 0.393966 2 H s + 6 1.202866 1 N s 19 -0.818696 3 H s + 17 -0.807591 2 H s 21 -0.802613 4 H s + 2 -0.618349 1 N s 18 0.606028 3 H s + 16 0.601136 2 H s 20 0.599574 4 H s + 9 0.519601 1 N pz 8 0.412327 1 N py - Vector 15 Occ=0.000000E+00 E= 4.718993E-01 - MO Center= -6.6E-01, 3.1E+00, 2.0E+00, r^2= 2.4E+00 + Vector 14 Occ=0.000000D+00 E= 4.728834D-01 + MO Center= 1.3D-01, 3.6D+00, 2.0D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.419072 4 H s 17 -1.168868 2 H s - 7 0.948279 1 N px 9 0.790900 1 N pz - 3 -0.578999 1 N px 20 -0.577815 4 H s - 5 -0.483110 1 N pz 16 0.474414 2 H s - 8 -0.462058 1 N py 4 0.282022 1 N py + 19 1.489176 3 H s 17 -0.961554 2 H s + 8 -0.961062 1 N py 7 -0.801407 1 N px + 18 -0.607354 3 H s 4 0.588192 1 N py + 21 -0.541326 4 H s 3 0.490294 1 N px + 9 0.397001 1 N pz 16 0.394712 2 H s - Vector 16 Occ=0.000000E+00 E= 5.635967E-01 - MO Center= 1.3E-01, 2.7E+00, 1.1E+00, r^2= 1.4E+00 + Vector 15 Occ=0.000000D+00 E= 4.729574D-01 + MO Center= -6.6D-01, 3.1D+00, 2.0D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -1.745334 5 H s 22 0.903944 5 H s - 6 0.825259 1 N s 9 -0.811464 1 N pz - 8 -0.638532 1 N py 5 0.559252 1 N pz - 4 0.439979 1 N py 2 -0.415926 1 N s - 7 0.369096 1 N px 3 -0.254267 1 N px + 21 1.417395 4 H s 17 -1.170131 2 H s + 7 0.943170 1 N px 9 0.788613 1 N pz + 20 -0.580178 4 H s 3 -0.577099 1 N px + 5 -0.482645 1 N pz 16 0.477667 2 H s + 8 -0.460837 1 N py 4 0.281910 1 N py + + Vector 16 Occ=0.000000D+00 E= 5.299908D-01 + MO Center= 1.5D-01, 2.7D+00, 1.1D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.747351 5 H s 22 -0.878857 5 H s + 9 0.845673 1 N pz 6 -0.738235 1 N s + 8 0.665454 1 N py 5 -0.557105 1 N pz + 4 -0.438304 1 N py 7 -0.384679 1 N px + 2 0.365815 1 N s 3 0.253314 1 N px center of mass -------------- - x = -0.29728210 y = 6.01764389 z = 3.31302616 + x = -0.04262067 y = 5.57709859 z = 2.75288345 moments of inertia (a.u.) ------------------ - 11.664635443914 -0.228347694290 -0.289332507777 - -0.228347694290 11.923918342720 0.501842879668 - -0.289332507777 0.501842879668 12.168077768566 + 35.842319343893 5.112885380087 6.501916279220 + 5.112885380087 29.949217967806 -11.246511479617 + 6.501916279220 -11.246511479617 24.495563939115 Multipole analysis of the density --------------------------------- @@ -10882,16 +9322,16 @@ QM/MM of Lys monomer - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 - 1 1 0 0 -0.330196 1.488291 1.488291 -3.306777 - 1 0 1 0 6.074953 -30.091486 -30.091486 66.257925 - 1 0 0 1 3.385420 -16.569179 -16.569179 36.523778 + 1 1 0 0 -0.318909 1.479728 1.479728 -3.278365 + 1 0 1 0 6.055425 -30.076676 -30.076676 66.208776 + 1 0 0 1 3.360591 -16.550346 -16.550346 36.461282 - 2 2 0 0 -2.881228 -5.020208 -5.020208 7.159189 - 2 1 1 0 -1.897991 8.896541 8.896541 -19.691072 - 2 1 0 1 -0.981108 4.855373 4.855373 -10.691854 - 2 0 2 0 33.792393 -185.607980 -185.607980 405.008354 - 2 0 1 1 20.328915 -99.585498 -99.585498 219.499911 - 2 0 0 2 8.233099 -59.351382 -59.351382 126.935863 + 2 2 0 0 -2.908681 -5.044118 -5.044118 7.179554 + 2 1 1 0 -1.853820 8.858058 8.858058 -19.569937 + 2 1 0 1 -0.973911 4.843592 4.843592 -10.661095 + 2 0 2 0 33.570662 -185.478832 -185.478832 404.528325 + 2 0 1 1 20.179814 -99.461476 -99.461476 219.102767 + 2 0 0 2 8.113416 -59.294302 -59.294302 126.702020 Parallel integral file used 1 records with 0 large values @@ -10915,112 +9355,73 @@ QM/MM of Lys monomer atom coordinates gradient x y z x y z - 1 N -0.291963 6.008384 3.301351 0.030465 -0.052873 -0.067072 - 2 H -0.186138 4.923681 5.181629 0.003477 -0.031649 0.052379 - 3 H 0.932580 7.799844 3.427963 0.035285 0.050139 0.002539 - 4 H -2.353654 6.567743 2.902619 -0.058064 0.015078 -0.012378 - 5 H_L 0.344173 4.907971 1.902108 -0.011163 0.019306 0.024531 + 1 N -0.291963 6.008384 3.301351 0.017924 -0.031180 -0.039489 + 2 H -0.186138 4.923681 5.181629 0.003345 -0.031420 0.052663 + 3 H 0.932580 7.799844 3.427963 0.035151 0.050362 0.002827 + 4 H -2.353654 6.567743 2.902619 -0.058190 0.015303 -0.012088 + 5 H_L 0.372586 4.858822 1.839612 0.001770 -0.003065 -0.003914 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.19 | + | CPU | 0.00 | 0.11 | ---------------------------------------- - | WALL | 0.00 | 0.19 | + | WALL | 0.00 | 0.11 | ---------------------------------------- - in qmmm_link_forces - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - forces on link bond 1 5 - -0.0111586006 0.0193011097 0.0245370908 + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system + in mm_get_solute_force + out mm_get_solute_force ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -56.381083 (-.148029E+06 kjoule/mol) - quantum energy adjusted -0.381083 (-.100053E+04 kjoule/mol) - classical energy 0.068153 (0.178935E+03 kjoule/mol) - total qmmm energy -0.312931 (-.821600E+03 kjoule/mol) + quantum energy -56.382184396 (-.148031E+06 kjoule/mol) + quantum energy adjusted -0.382184396 (-.100343E+04 kjoule/mol) + classical energy 0.068152561 (0.178935E+03 kjoule/mol) + total qmmm energy -0.314031835 (-.824491E+03 kjoule/mol) ------------------------------------------------------------------------ + in mm_write_restart + out mm_write_restart @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -0.31293085 0.0E+00 0.06758 0.04230 0.00000 0.00000 126.5 +@ 0 -0.31403184 0.0D+00 0.06771 0.04195 0.00000 0.00000 40.9 ok ok - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.18085555 3.23017502 1.80973931 - 2 H 1.0000 -0.10087928 2.64396070 2.67709011 - 3 H 1.0000 0.45165666 4.06651906 1.80903761 - 4 H 1.0000 -1.17397408 3.45667942 1.54976055 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 11.4884908456 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -3.9479881882 61.9421647297 35.3455548329 - - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces + in task_qmmm_energy + in task_qmmm_energy_sp + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.55821452 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.181 3.230 1.810 7.00 -ATOM 2 H -0.101 2.644 2.677 1.00 -ATOM 3 H 0.452 4.067 1.809 1.00 -ATOM 4 H -1.174 3.457 1.550 1.00 -ATOM 5 H_L 0.154 2.647 1.069 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished + qmmm_energy_gradient doing energy + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + number of active qm atoms 0 + NWChem DFT Module ----------------- @@ -11044,9 +9445,9 @@ ATOM 5 H_L 0.154 2.647 1.069 1.00 Maximum number of iterations: 100 AO basis - number of functions: 23 number of shells: 14 - Convergence on energy requested: 1.00E-06 - Convergence on density requested: 1.00E-05 - Convergence on gradient requested: 5.00E-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -11072,7 +9473,7 @@ ATOM 5 H_L 0.154 2.647 1.069 1.00 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -11084,203 +9485,208 @@ ATOM 5 H_L 0.154 2.647 1.069 1.00 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00E-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-08 - Spatial weight screening/radius(au): 1.51E+01 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : QM/MM of Lys monomer - Time prior to 1st pass: 120.1 + Time after variat. SCF: 32.6 + Time prior to 1st pass: 32.6 - #quartets = 5.565E+03 #integrals = 3.620E+04 #direct = 0.0% #cached =100.0% + #quartets = 5.565D+03 #integrals = 3.620D+04 #direct = 0.0% #cached =100.0% Integral file = ./lys.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 35198 + Max. records in memory = 3 Max. records in file = ****** No. of bits per label = 8 No. of bits per value = 64 Grid_pts file = ./lys.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 37 Max. recs in file = 187715 + Max. records in memory = 37 Max. recs in file = 47643167 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.10 32097731 - Stack Space remaining (MW): 32.76 32763015 + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.3930356455 -7.26E+01 9.91E-03 4.51E-02 122.0 - d= 0,ls=0.0,diis 2 -56.3932835384 -2.48E-04 5.16E-03 6.59E-02 122.5 - d= 0,ls=0.0,diis 3 -56.3996534239 -6.37E-03 8.07E-04 1.99E-03 123.1 - d= 0,ls=0.0,diis 4 -56.3998515594 -1.98E-04 6.27E-05 3.56E-06 123.7 - d= 0,ls=0.0,diis 5 -56.3998519785 -4.19E-07 1.29E-05 2.86E-07 124.2 - d= 0,ls=0.0,diis 6 -56.3998520131 -3.46E-08 3.93E-07 3.71E-10 124.8 + d= 0,ls=0.0,diis 1 -56.3920999613 -7.22D+01 9.26D-03 4.09D-02 33.1 + d= 0,ls=0.0,diis 2 -56.3947361451 -2.64D-03 4.77D-03 4.38D-02 33.3 + d= 0,ls=0.0,diis 3 -56.3986651956 -3.93D-03 1.24D-03 4.73D-03 33.5 + d= 0,ls=0.0,diis 4 -56.3991461931 -4.81D-04 6.00D-05 3.94D-06 33.7 + d= 0,ls=0.0,diis 5 -56.3991466988 -5.06D-07 7.21D-06 6.16D-08 33.8 - Total DFT energy = -56.399852013059 - One electron energy = -104.546494092842 - Coulomb energy = 39.568498123708 - Exchange-Corr. energy = -7.588467266449 - Nuclear repulsion energy = 16.166611222524 + Total DFT energy = -56.399146698783 + One electron energy = -103.863291731137 + Coulomb energy = 39.246348624069 + Exchange-Corr. energy = -7.549736882624 + Nuclear repulsion energy = 15.767533290909 - Numeric. integr. density = 10.000000027328 + Numeric. integr. density = 10.000000591168 - Total iterative time = 4.7s + Total iterative time = 1.3s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 2 Occ=2.000000E+00 E=-1.155188E+00 - MO Center= -1.6E-01, 3.2E+00, 1.8E+00, r^2= 7.0E-01 + Vector 1 Occ=2.000000D+00 E=-1.424576D+01 + MO Center= -1.8D-01, 3.2D+00, 1.8D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.460244 1 N s 2 0.431880 1 N s - 1 -0.207875 1 N s + 1 -0.989856 1 N s - Vector 3 Occ=2.000000E+00 E=-7.707866E-01 - MO Center= -5.1E-02, 3.3E+00, 1.9E+00, r^2= 9.0E-01 + Vector 2 Occ=2.000000D+00 E=-1.139451D+00 + MO Center= -1.7D-01, 3.2D+00, 1.8D+00, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -0.412768 1 N py 3 -0.263430 1 N px - 8 -0.247164 1 N py 18 -0.247134 3 H s - 5 0.191922 1 N pz 16 0.185986 2 H s - 7 -0.157938 1 N px + 6 -0.474743 1 N s 2 -0.431506 1 N s + 1 0.208313 1 N s - Vector 4 Occ=2.000000E+00 E=-7.700221E-01 - MO Center= -3.7E-01, 3.2E+00, 1.8E+00, r^2= 9.1E-01 + Vector 3 Occ=2.000000D+00 E=-7.656039D-01 + MO Center= -5.2D-02, 3.3D+00, 1.9D+00, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 -0.414125 1 N px 5 -0.298887 1 N pz - 7 -0.248522 1 N px 20 0.248442 4 H s - 9 -0.179097 1 N pz 16 -0.176603 2 H s + 4 -0.408784 1 N py 3 -0.264081 1 N px + 18 -0.246328 3 H s 8 -0.243842 1 N py + 5 0.196832 1 N pz 16 0.187805 2 H s + 7 -0.157518 1 N px - Vector 5 Occ=2.000000E+00 E=-7.591310E-01 - MO Center= -1.3E-01, 3.1E+00, 1.7E+00, r^2= 8.8E-01 + Vector 4 Occ=2.000000D+00 E=-7.648381D-01 + MO Center= -3.7D-01, 3.2D+00, 1.8D+00, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.394170 1 N pz 4 0.305912 1 N py - 22 -0.271613 5 H s 9 0.227106 1 N pz - 3 -0.191526 1 N px 8 0.176114 1 N py + 3 0.416034 1 N px 5 0.293597 1 N pz + 20 -0.250037 4 H s 7 0.248460 1 N px + 16 0.175426 2 H s 9 0.175332 1 N pz - Vector 6 Occ=0.000000E+00 E=-2.348142E-01 - MO Center= -2.1E-01, 3.3E+00, 1.9E+00, r^2= 3.1E+00 + Vector 5 Occ=2.000000D+00 E=-7.367755D-01 + MO Center= -9.7D-02, 3.1D+00, 1.6D+00, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.614800 1 N s 21 -0.717320 4 H s - 17 -0.712429 2 H s 19 -0.707380 3 H s - 23 -0.497444 5 H s 2 0.309713 1 N s + 5 0.388610 1 N pz 4 0.304114 1 N py + 22 -0.269340 5 H s 9 0.238626 1 N pz + 8 0.186742 1 N py 3 -0.181111 1 N px - Vector 7 Occ=0.000000E+00 E=-1.616047E-01 - MO Center= -7.9E-01, 3.2E+00, 1.9E+00, r^2= 2.4E+00 + Vector 6 Occ=0.000000D+00 E=-2.412752D-01 + MO Center= -1.0D-01, 3.1D+00, 1.6D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.351689 4 H s 17 -0.959087 2 H s - 7 0.699332 1 N px 9 0.483966 1 N pz - 19 -0.382138 3 H s 3 0.369743 1 N px - 5 0.255871 1 N pz 8 -0.237842 1 N py - 20 0.225251 4 H s 16 -0.158339 2 H s + 6 -1.556295 1 N s 23 0.777256 5 H s + 21 0.604365 4 H s 17 0.601116 2 H s + 19 0.597890 3 H s 2 -0.309275 1 N s - Vector 8 Occ=0.000000E+00 E=-1.606243E-01 - MO Center= 2.2E-01, 3.6E+00, 2.1E+00, r^2= 2.4E+00 + Vector 7 Occ=0.000000D+00 E=-1.870010D-01 + MO Center= -7.4D-03, 2.9D+00, 1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.333687 3 H s 17 1.009874 2 H s - 8 0.671539 1 N py 7 0.465189 1 N px - 4 0.353943 1 N py 9 -0.342346 1 N pz - 21 0.338671 4 H s 3 0.245160 1 N px - 18 -0.218581 3 H s 5 -0.180430 1 N pz + 23 -1.231595 5 H s 9 -0.575572 1 N pz + 21 0.552894 4 H s 17 0.540070 2 H s + 19 0.525944 3 H s 8 -0.450329 1 N py + 5 -0.335820 1 N pz 6 -0.284940 1 N s + 7 0.271590 1 N px 22 -0.263009 5 H s - Vector 9 Occ=0.000000E+00 E=-1.520703E-01 - MO Center= 1.4E-01, 2.7E+00, 1.1E+00, r^2= 2.0E+00 + Vector 8 Occ=0.000000D+00 E=-1.585026D-01 + MO Center= -7.8D-01, 3.2D+00, 1.9D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.667919 5 H s 9 0.648897 1 N pz - 8 0.520433 1 N py 19 -0.427526 3 H s - 17 -0.384676 2 H s 21 -0.355134 4 H s - 5 0.332563 1 N pz 6 -0.318852 1 N s - 7 -0.269705 1 N px 4 0.266728 1 N py + 21 -1.340352 4 H s 17 0.976930 2 H s + 7 -0.688769 1 N px 9 -0.502476 1 N pz + 19 0.385352 3 H s 3 -0.365056 1 N px + 5 -0.266331 1 N pz 8 0.228684 1 N py + 20 -0.219861 4 H s 16 0.159893 2 H s - Vector 10 Occ=0.000000E+00 E= 2.779564E-01 - MO Center= -2.8E-01, 3.4E+00, 2.0E+00, r^2= 1.7E+00 + Vector 9 Occ=0.000000D+00 E=-1.575247D-01 + MO Center= 2.3D-01, 3.6D+00, 2.1D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.878604 1 N pz 8 -0.690922 1 N py - 22 -0.646627 5 H s 7 0.394092 1 N px - 5 0.374743 1 N pz 4 0.294312 1 N py - 16 0.284748 2 H s 18 0.284443 3 H s - 20 0.282684 4 H s 14 -0.214754 1 N dyz + 19 -1.350008 3 H s 17 0.992554 2 H s + 8 0.684995 1 N py 7 0.460761 1 N px + 4 0.361946 1 N py 21 0.335306 4 H s + 9 -0.319918 1 N pz 3 0.243427 1 N px + 18 -0.219190 3 H s 5 -0.169023 1 N pz - Vector 11 Occ=0.000000E+00 E= 3.158510E-01 - MO Center= -2.8E-02, 3.2E+00, 1.8E+00, r^2= 1.6E+00 + Vector 10 Occ=0.000000D+00 E= 3.041188D-01 + MO Center= -2.6D-01, 3.4D+00, 2.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -1.179542 1 N px 20 -0.676587 4 H s - 9 -0.582165 1 N pz 3 0.472554 1 N px - 18 0.352894 3 H s 16 0.324697 2 H s - 5 0.233119 1 N pz 11 0.188593 1 N dxy - 10 -0.151609 1 N dxx + 9 -0.808168 1 N pz 22 -0.654370 5 H s + 8 -0.632877 1 N py 5 0.402283 1 N pz + 7 0.357691 1 N px 4 0.314972 1 N py + 16 0.292106 2 H s 18 0.291342 3 H s + 20 0.286470 4 H s 14 -0.241542 1 N dyz - Vector 12 Occ=0.000000E+00 E= 3.160427E-01 - MO Center= -2.8E-01, 3.2E+00, 1.7E+00, r^2= 1.6E+00 + Vector 11 Occ=0.000000D+00 E= 3.186847D-01 + MO Center= -2.4D-02, 3.2D+00, 1.8D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -1.074254 1 N py 9 0.667253 1 N pz - 16 -0.593769 2 H s 18 0.578487 3 H s - 4 0.427840 1 N py 7 -0.389340 1 N px - 5 -0.266577 1 N pz 11 0.189080 1 N dxy - 14 0.174492 1 N dyz 3 0.154624 1 N px + 7 1.185452 1 N px 20 0.676221 4 H s + 9 0.588028 1 N pz 3 -0.474676 1 N px + 18 -0.347617 3 H s 16 -0.327010 2 H s + 5 -0.234804 1 N pz 11 -0.183595 1 N dxy + 10 0.150038 1 N dxx - Vector 13 Occ=0.000000E+00 E= 5.160230E-01 - MO Center= -7.0E-01, 3.2E+00, 1.9E+00, r^2= 2.2E+00 + Vector 12 Occ=0.000000D+00 E= 3.188806D-01 + MO Center= -2.8D-01, 3.2D+00, 1.7D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.605879 4 H s 7 1.110304 1 N px - 17 -1.063542 2 H s 9 0.723730 1 N pz - 3 -0.692074 1 N px 20 -0.623950 4 H s - 5 -0.453597 1 N pz 19 -0.420818 3 H s - 16 0.399830 2 H s 8 -0.382231 1 N py + 8 1.081070 1 N py 9 -0.667192 1 N pz + 16 0.590321 2 H s 18 -0.579793 3 H s + 4 -0.430170 1 N py 7 0.399222 1 N px + 5 0.266269 1 N pz 11 -0.189213 1 N dxy + 14 -0.171460 1 N dyz 3 -0.158415 1 N px - Vector 14 Occ=0.000000E+00 E= 5.170988E-01 - MO Center= 1.1E-01, 3.4E+00, 2.1E+00, r^2= 2.2E+00 + Vector 13 Occ=0.000000D+00 E= 4.876124D-01 + MO Center= 1.3D-01, 2.7D+00, 1.1D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.496320 3 H s 17 1.217814 2 H s - 8 1.026755 1 N py 7 0.723789 1 N px - 4 -0.642949 1 N py 9 -0.569727 1 N pz - 18 0.565631 3 H s 16 -0.476033 2 H s - 3 -0.451165 1 N px 21 0.411486 4 H s + 23 -1.786077 5 H s 9 -0.923892 1 N pz + 22 0.791314 5 H s 8 -0.725898 1 N py + 5 0.580167 1 N pz 6 0.526322 1 N s + 4 0.455886 1 N py 7 0.424114 1 N px + 21 0.335219 4 H s 17 0.331963 2 H s - Vector 15 Occ=0.000000E+00 E= 5.248570E-01 - MO Center= -1.1E-01, 3.3E+00, 1.8E+00, r^2= 2.4E+00 + Vector 14 Occ=0.000000D+00 E= 5.183618D-01 + MO Center= -6.9D-01, 3.2D+00, 1.9D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -1.365930 5 H s 9 -0.971428 1 N pz - 19 0.902476 3 H s 8 -0.797689 1 N py - 17 0.787566 2 H s 21 0.699998 4 H s - 6 -0.625884 1 N s 5 0.576262 1 N pz - 18 -0.487866 3 H s 4 0.474247 1 N py + 21 -1.582027 4 H s 17 1.088413 2 H s + 7 -1.082783 1 N px 9 -0.757613 1 N pz + 3 0.678655 1 N px 20 0.621193 4 H s + 5 0.476043 1 N pz 19 0.428663 3 H s + 16 -0.412716 2 H s 8 0.359364 1 N py + + Vector 15 Occ=0.000000D+00 E= 5.194439D-01 + MO Center= 1.2D-01, 3.5D+00, 2.1D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.520129 3 H s 17 1.184750 2 H s + 8 1.048805 1 N py 7 0.710476 1 N px + 4 -0.659075 1 N py 18 0.580072 3 H s + 9 -0.520151 1 N pz 16 -0.467988 2 H s + 3 -0.445556 1 N px 21 0.402033 4 H s center of mass -------------- - x = -0.33600174 y = 6.09289696 z = 3.40578641 + x = -0.06977556 y = 5.63024994 z = 2.81830275 moments of inertia (a.u.) ------------------ - 10.080709723525 -0.223159274250 -0.285442286943 - -0.223159274250 10.336629785275 0.492860980957 - -0.285442286943 0.492860980957 10.576826395056 + 36.390505267864 5.571933905767 7.073290500506 + 5.571933905767 29.910194967027 -12.295382389083 + 7.073290500506 -12.295382389083 23.982497420188 Multipole analysis of the density --------------------------------- @@ -11289,32 +9695,38 @@ QM/MM of Lys monomer - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 - 1 1 0 0 -0.310186 1.673041 1.673041 -3.656268 - 1 0 1 0 6.041533 -30.451391 -30.451391 66.944314 - 1 0 0 1 3.341418 -17.012425 -17.012425 37.366268 + 1 1 0 0 -0.285867 1.645301 1.645301 -3.576469 + 1 0 1 0 5.999242 -30.403196 -30.403196 66.805634 + 1 0 0 1 3.287728 -16.951205 -16.951205 37.190139 - 2 2 0 0 -3.013031 -4.801139 -4.801139 6.589246 - 2 1 1 0 -1.748104 10.140616 10.140616 -22.029336 - 2 1 0 1 -0.876750 5.629606 5.629606 -12.135961 - 2 0 2 0 33.248304 -189.641749 -189.641749 412.531801 - 2 0 1 1 19.910724 -103.501920 -103.501920 226.914563 - 2 0 0 2 7.777817 -62.016363 -62.016363 131.810542 + 2 2 0 0 -3.073055 -4.848375 -4.848375 6.623695 + 2 1 1 0 -1.655017 9.997270 9.997270 -21.649557 + 2 1 0 1 -0.863913 5.567699 5.567699 -11.999311 + 2 0 2 0 32.770076 -189.168948 -189.168948 411.107972 + 2 0 1 1 19.592682 -103.057122 -103.057122 225.706927 + 2 0 0 2 7.523006 -61.758412 -61.758412 131.039830 Parallel integral file used 1 records with 0 large values + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -56.399852 (-.148078E+06 kjoule/mol) - quantum energy adjusted -0.399852 (-.104981E+04 kjoule/mol) - classical energy 0.065520 (0.172024E+03 kjoule/mol) - total qmmm energy -0.334332 (-.877788E+03 kjoule/mol) + quantum energy -56.399146699 (-.148076E+06 kjoule/mol) + quantum energy adjusted -0.399146699 (-.104796E+04 kjoule/mol) + classical energy 0.065276913 (0.171385E+03 kjoule/mol) + total qmmm energy -0.333869786 (-.876575E+03 kjoule/mol) ------------------------------------------------------------------------ + in mm_write_restart + out mm_write_restart Line search: - step= 1.00 grad=-4.3E-02 hess= 2.2E-02 energy= -0.334332 mode=accept - new step= 1.00 predicted energy= -0.334332 + step= 1.00 grad=-4.2D-02 hess= 2.2D-02 energy= -0.333870 mode=accept + new step= 1.00 predicted energy= -0.333870 -------- Step 1 @@ -11328,10 +9740,10 @@ QM/MM of Lys monomer No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.18085555 3.23017502 1.80973931 - 2 H 1.0000 -0.10087928 2.64396070 2.67709011 - 3 H 1.0000 0.45165666 4.06651906 1.80903761 - 4 H 1.0000 -1.17397408 3.45667942 1.54976055 + 1 N 7.0000 -0.17993800 3.22858826 1.80772131 + 2 H 1.0000 -0.10073984 2.64371770 2.67678917 + 3 H 1.0000 0.45179838 4.06628302 1.80873243 + 4 H 1.0000 -1.17383998 3.45644041 1.54945386 Atomic Mass ----------- @@ -11340,90 +9752,50 @@ QM/MM of Lys monomer H 1.007825 - Effective nuclear repulsion energy (a.u.) 11.4884908456 + Effective nuclear repulsion energy (a.u.) 11.4823355309 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -3.9479881882 61.9421647297 35.3455548329 + -3.9350661023 61.9198180275 35.3171355228 - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in mm_get_solute_force_quant - in mm_get_solute_force_gen - out mm_get_solute_force_gen - out mm_get_solute_force_quant - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.55821452 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.181 3.230 1.810 7.00 -ATOM 2 H -0.101 2.644 2.677 1.00 -ATOM 3 H 0.452 4.067 1.809 1.00 -ATOM 4 H -1.174 3.457 1.550 1.00 -ATOM 5 H_L 0.154 2.647 1.069 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "full_geometry" - -------------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.18085555 3.23017502 1.80973931 - 2 H 1.0000 -0.10087928 2.64396070 2.67709011 - 3 H 1.0000 0.45165666 4.06651906 1.80903761 - 4 H 1.0000 -1.17397408 3.45667942 1.54976055 - 5 H_L 1.0000 0.15437143 2.64702360 1.06931539 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - H_L 1.007825 - - - Effective nuclear repulsion energy (a.u.) 16.1666112225 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -3.6562684820 66.9443140102 37.3662679128 + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 4 5 + i_ig 19 20 + 21 22 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 NWChem DFT Module ----------------- @@ -11435,7 +9807,7 @@ ATOM 5 H_L 0.154 2.647 1.069 1.00 The DFT is already converged - Total DFT energy = -56.399852013059 + Total DFT energy = -56.399146698783 @@ -11456,112 +9828,73 @@ ATOM 5 H_L 0.154 2.647 1.069 1.00 atom coordinates gradient x y z x y z - 1 N -0.341767 6.104146 3.419911 0.006490 -0.007402 -0.009953 - 2 H -0.190634 4.996361 5.058967 0.004256 -0.012458 0.001345 - 3 H 0.853507 7.684607 3.418585 0.009636 0.002076 -0.007866 - 4 H -2.218489 6.532177 2.928623 -0.007856 -0.003622 -0.010801 - 5 H_L 0.291720 5.002149 2.020713 -0.012526 0.021406 0.027274 + 1 N -0.340034 6.101147 3.416098 -0.016242 0.032126 0.040240 + 2 H -0.190371 4.995902 5.058398 0.003648 -0.011582 0.003103 + 3 H 0.853775 7.684161 3.418009 0.009245 0.003517 -0.006455 + 4 H -2.218236 6.531725 2.928043 -0.008894 -0.002422 -0.009495 + 5 H_L 0.358597 4.885816 1.873004 0.012243 -0.021639 -0.027393 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.19 | + | CPU | 0.00 | 0.11 | ---------------------------------------- - | WALL | 0.00 | 0.19 | + | WALL | 0.00 | 0.11 | ---------------------------------------- - in qmmm_link_forces - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - forces on link bond 1 5 - -0.0124155849 0.0214601483 0.0272818519 + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system + in mm_get_solute_force + out mm_get_solute_force ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -56.399852 (-.148078E+06 kjoule/mol) - quantum energy adjusted -0.399852 (-.104981E+04 kjoule/mol) - classical energy 0.065520 (0.172024E+03 kjoule/mol) - total qmmm energy -0.334332 (-.877788E+03 kjoule/mol) + quantum energy -56.399146699 (-.148076E+06 kjoule/mol) + quantum energy adjusted -0.399146699 (-.104796E+04 kjoule/mol) + classical energy 0.065276913 (0.171385E+03 kjoule/mol) + total qmmm energy -0.333869786 (-.876575E+03 kjoule/mol) ------------------------------------------------------------------------ + in mm_write_restart + out mm_write_restart Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -0.33433167 -2.1E-02 0.05384 0.02475 0.08460 0.13516 133.1 +@ 1 -0.33386979 -2.0D-02 0.06702 0.02912 0.08390 0.13542 43.3 - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.16504732 3.20351775 1.77514750 - 2 H 1.0000 -0.10758055 2.67996195 2.64902122 - 3 H 1.0000 0.41961185 4.03915088 1.81896266 - 4 H 1.0000 -1.13320378 3.45549663 1.57362127 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 11.8357100599 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -3.7350503930 61.6036191889 34.8987748355 - - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces + in task_qmmm_energy + in task_qmmm_energy_sp + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.51178856 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.165 3.204 1.775 7.00 -ATOM 2 H -0.108 2.680 2.649 1.00 -ATOM 3 H 0.420 4.039 1.819 1.00 -ATOM 4 H -1.133 3.455 1.574 1.00 -ATOM 5 H_L 0.170 2.620 1.035 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished + qmmm_energy_gradient doing energy + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + number of active qm atoms 0 + NWChem DFT Module ----------------- @@ -11585,9 +9918,9 @@ ATOM 5 H_L 0.170 2.620 1.035 1.00 Maximum number of iterations: 100 AO basis - number of functions: 23 number of shells: 14 - Convergence on energy requested: 1.00E-06 - Convergence on density requested: 1.00E-05 - Convergence on gradient requested: 5.00E-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -11613,7 +9946,7 @@ ATOM 5 H_L 0.170 2.620 1.035 1.00 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -11625,199 +9958,207 @@ ATOM 5 H_L 0.170 2.620 1.035 1.00 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00E-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-08 - Spatial weight screening/radius(au): 1.51E+01 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : QM/MM of Lys monomer - Time prior to 1st pass: 126.4 + Time after variat. SCF: 34.5 + Time prior to 1st pass: 34.5 - #quartets = 5.565E+03 #integrals = 3.621E+04 #direct = 0.0% #cached =100.0% + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% Integral file = ./lys.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 35198 + Max. records in memory = 3 Max. records in file = ****** No. of bits per label = 8 No. of bits per value = 64 Grid_pts file = ./lys.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 37 Max. recs in file = 187715 + Max. records in memory = 37 Max. recs in file = 47643228 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.10 32097731 - Stack Space remaining (MW): 32.76 32763015 + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.4004214859 -7.29E+01 3.92E-03 9.85E-03 128.4 - d= 0,ls=0.0,diis 2 -56.4007644492 -3.43E-04 2.09E-03 8.34E-03 128.9 - d= 0,ls=0.0,diis 3 -56.4015047209 -7.40E-04 5.96E-04 9.79E-04 129.5 - d= 0,ls=0.0,diis 4 -56.4015994629 -9.47E-05 8.95E-05 1.50E-05 130.0 - d= 0,ls=0.0,diis 5 -56.4016011699 -1.71E-06 3.23E-06 7.16E-09 130.6 - d= 0,ls=0.0,diis 6 -56.4016011711 -1.20E-09 3.71E-07 1.04E-10 131.2 + d= 0,ls=0.0,diis 1 -56.4004120213 -7.27D+01 5.19D-03 1.40D-02 35.1 + d= 0,ls=0.0,diis 2 -56.4004542842 -4.23D-05 2.80D-03 1.81D-02 35.3 + d= 0,ls=0.0,diis 3 -56.4021850979 -1.73D-03 5.55D-04 8.46D-04 35.4 + d= 0,ls=0.0,diis 4 -56.4022673814 -8.23D-05 8.82D-05 1.34D-05 35.6 + d= 0,ls=0.0,diis 5 -56.4022689734 -1.59D-06 2.81D-06 6.07D-09 35.8 + d= 0,ls=0.0,diis 6 -56.4022689745 -1.04D-09 3.60D-07 1.15D-10 35.9 - Total DFT energy = -56.401601171056 - One electron energy = -105.127809722824 - Coulomb energy = 39.841017954753 - Exchange-Corr. energy = -7.621843780126 - Nuclear repulsion energy = 16.507034377142 + Total DFT energy = -56.402268974452 + One electron energy = -104.754301308136 + Coulomb energy = 39.665622911124 + Exchange-Corr. energy = -7.600632670806 + Nuclear repulsion energy = 16.287042093365 - Numeric. integr. density = 10.000000386836 + Numeric. integr. density = 10.000000362579 - Total iterative time = 4.7s + Total iterative time = 1.4s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 2 Occ=2.000000E+00 E=-1.166695E+00 - MO Center= -1.6E-01, 3.2E+00, 1.8E+00, r^2= 7.0E-01 + Vector 1 Occ=2.000000D+00 E=-1.424147D+01 + MO Center= -1.6D-01, 3.2D+00, 1.8D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.451070 1 N s 2 0.433978 1 N s - 1 -0.208409 1 N s + 1 -0.989765 1 N s - Vector 3 Occ=2.000000E+00 E=-7.775541E-01 - MO Center= -6.2E-02, 3.3E+00, 1.9E+00, r^2= 8.8E-01 + Vector 2 Occ=2.000000D+00 E=-1.158506D+00 + MO Center= -1.7D-01, 3.2D+00, 1.8D+00, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -0.448489 1 N py 8 -0.262213 1 N py - 5 0.254243 1 N pz 16 0.225127 2 H s - 18 -0.220273 3 H s + 6 0.458270 1 N s 2 0.433327 1 N s + 1 -0.208399 1 N s - Vector 4 Occ=2.000000E+00 E=-7.773509E-01 - MO Center= -3.3E-01, 3.3E+00, 1.8E+00, r^2= 8.8E-01 + Vector 3 Occ=2.000000D+00 E=-7.749217D-01 + MO Center= -4.9D-02, 3.3D+00, 1.9D+00, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 -0.476519 1 N px 7 -0.278789 1 N px - 20 0.255414 4 H s 5 -0.235112 1 N pz + 4 0.427954 1 N py 8 0.249204 1 N py + 5 -0.238932 1 N pz 18 0.234462 3 H s + 16 -0.211414 2 H s 3 0.204744 1 N px - Vector 5 Occ=2.000000E+00 E=-7.762260E-01 - MO Center= -1.0E-01, 3.1E+00, 1.6E+00, r^2= 8.6E-01 + Vector 4 Occ=2.000000D+00 E=-7.746359D-01 + MO Center= -3.5D-01, 3.2D+00, 1.8D+00, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.405112 1 N pz 4 0.286633 1 N py - 22 -0.273227 5 H s 9 0.233504 1 N pz - 3 -0.197737 1 N px 8 0.164956 1 N py + 3 -0.455754 1 N px 7 -0.265364 1 N px + 5 -0.263578 1 N pz 20 0.257268 4 H s + 9 -0.153459 1 N pz - Vector 6 Occ=0.000000E+00 E=-2.255659E-01 - MO Center= -1.8E-01, 3.2E+00, 1.8E+00, r^2= 3.1E+00 + Vector 5 Occ=2.000000D+00 E=-7.627280D-01 + MO Center= -7.7D-02, 3.0D+00, 1.6D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -1.699735 1 N s 19 0.707377 3 H s - 21 0.705772 4 H s 17 0.705333 2 H s - 23 0.625092 5 H s 2 -0.308254 1 N s + 5 -0.392320 1 N pz 4 -0.304766 1 N py + 22 0.271968 5 H s 9 -0.235464 1 N pz + 8 -0.183015 1 N py 3 0.179474 1 N px - Vector 7 Occ=0.000000E+00 E=-1.519790E-01 - MO Center= -4.2E-01, 3.8E+00, 1.7E+00, r^2= 2.4E+00 + Vector 6 Occ=0.000000D+00 E=-2.304249D-01 + MO Center= -9.7D-02, 3.1D+00, 1.6D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.298183 4 H s 19 1.231672 3 H s - 7 -0.844596 1 N px 3 -0.428575 1 N px - 8 -0.284979 1 N py 20 -0.201538 4 H s - 18 0.191499 3 H s 9 -0.158916 1 N pz + 6 1.644454 1 N s 23 -0.817487 5 H s + 19 -0.620715 3 H s 21 -0.620017 4 H s + 17 -0.619309 2 H s 2 0.307426 1 N s - Vector 8 Occ=0.000000E+00 E=-1.518404E-01 - MO Center= -1.5E-01, 3.0E+00, 2.4E+00, r^2= 2.4E+00 + Vector 7 Occ=0.000000D+00 E=-1.668630D-01 + MO Center= 2.0D-02, 2.9D+00, 1.4D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.461697 2 H s 19 -0.786578 3 H s - 8 0.679246 1 N py 21 -0.674055 4 H s - 9 -0.587424 1 N pz 4 0.344571 1 N py - 5 -0.297952 1 N pz 16 0.226668 2 H s + 23 1.335327 5 H s 9 0.630975 1 N pz + 21 -0.591996 4 H s 17 -0.589825 2 H s + 19 -0.588087 3 H s 8 0.496666 1 N py + 5 0.338640 1 N pz 6 0.298386 1 N s + 7 -0.287528 1 N px 4 0.266606 1 N py - Vector 9 Occ=0.000000E+00 E=-1.465427E-01 - MO Center= 1.1E-01, 2.7E+00, 1.2E+00, r^2= 2.2E+00 + Vector 8 Occ=0.000000D+00 E=-1.489044D-01 + MO Center= -7.1D-01, 3.5D+00, 1.7D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -1.636714 5 H s 9 -0.674330 1 N pz - 8 -0.530007 1 N py 17 0.484507 2 H s - 21 0.482854 4 H s 19 0.482168 3 H s - 5 -0.336389 1 N pz 7 0.305524 1 N px - 4 -0.264434 1 N py 22 -0.238125 5 H s + 21 -1.461555 4 H s 19 0.871584 3 H s + 7 -0.831969 1 N px 17 0.592664 2 H s + 3 -0.420790 1 N px 9 -0.362155 1 N pz + 20 -0.223553 4 H s 5 -0.183152 1 N pz - Vector 10 Occ=0.000000E+00 E= 2.868584E-01 - MO Center= -2.4E-01, 3.3E+00, 1.9E+00, r^2= 1.6E+00 + Vector 9 Occ=0.000000D+00 E=-1.487329D-01 + MO Center= 1.4D-01, 3.3D+00, 2.3D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.971995 1 N pz 8 -0.744615 1 N py - 22 -0.691232 5 H s 7 0.444469 1 N px - 5 0.376021 1 N pz 4 0.287791 1 N py - 16 0.256545 2 H s 20 0.250080 4 H s - 18 0.240363 3 H s 14 -0.229585 1 N dyz + 17 1.348132 2 H s 19 -1.186164 3 H s + 8 0.738213 1 N py 9 -0.491821 1 N pz + 4 0.373196 1 N py 5 -0.248625 1 N pz + 16 0.205725 2 H s 7 0.195152 1 N px + 18 -0.181198 3 H s 21 -0.160956 4 H s - Vector 11 Occ=0.000000E+00 E= 2.974669E-01 - MO Center= -8.6E-03, 3.2E+00, 1.7E+00, r^2= 1.6E+00 + Vector 10 Occ=0.000000D+00 E= 2.973938D-01 + MO Center= -5.0D-03, 3.2D+00, 1.7D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.072346 1 N px 9 0.713833 1 N pz - 20 0.657493 4 H s 16 -0.439720 2 H s - 3 -0.415347 1 N px 8 -0.291572 1 N py - 5 -0.276346 1 N pz 18 -0.218032 3 H s - 10 0.153534 1 N dxx + 7 1.056032 1 N px 9 0.737094 1 N pz + 20 0.650648 4 H s 16 -0.454294 2 H s + 3 -0.407452 1 N px 8 -0.317028 1 N py + 5 -0.284496 1 N pz 18 -0.201309 3 H s + 10 0.151281 1 N dxx - Vector 12 Occ=0.000000E+00 E= 2.977964E-01 - MO Center= -2.6E-01, 3.1E+00, 1.7E+00, r^2= 1.6E+00 + Vector 11 Occ=0.000000D+00 E= 2.977498D-01 + MO Center= -2.5D-01, 3.1D+00, 1.7D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -1.045845 1 N py 18 0.637525 3 H s - 7 -0.625527 1 N px 9 0.514028 1 N pz - 16 -0.501521 2 H s 4 0.404350 1 N py - 3 0.242219 1 N px 11 0.203542 1 N dxy - 5 -0.198878 1 N pz + 8 1.013610 1 N py 7 0.674898 1 N px + 18 -0.632415 3 H s 9 -0.532049 1 N pz + 16 0.497218 2 H s 4 -0.389403 1 N py + 3 -0.260578 1 N px 5 0.205945 1 N pz + 11 -0.199634 1 N dxy 20 0.151556 4 H s - Vector 13 Occ=0.000000E+00 E= 5.317974E-01 - MO Center= -2.1E-01, 3.7E+00, 1.7E+00, r^2= 2.1E+00 + Vector 12 Occ=0.000000D+00 E= 3.037713D-01 + MO Center= -2.1D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.532969 3 H s 21 1.297845 4 H s - 7 1.239677 1 N px 3 -0.780160 1 N px - 8 0.622140 1 N py 18 0.575509 3 H s - 20 -0.484143 4 H s 4 -0.391422 1 N py - 11 0.219621 1 N dxy 17 0.218384 2 H s + 9 -0.894882 1 N pz 8 -0.745476 1 N py + 22 -0.709029 5 H s 7 0.401873 1 N px + 5 0.381947 1 N pz 4 0.316172 1 N py + 18 0.258564 3 H s 20 0.243429 4 H s + 14 -0.242518 1 N dyz 16 0.229066 2 H s - Vector 14 Occ=0.000000E+00 E= 5.319728E-01 - MO Center= -2.9E-01, 3.0E+00, 2.2E+00, r^2= 2.1E+00 + Vector 13 Occ=0.000000D+00 E= 5.081803D-01 + MO Center= 1.2D-01, 2.7D+00, 1.1D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.629717 2 H s 21 -1.016520 4 H s - 8 0.950160 1 N py 9 -0.925537 1 N pz - 19 -0.627737 3 H s 16 -0.609053 2 H s - 4 -0.597953 1 N py 5 0.582575 1 N pz - 7 -0.414161 1 N px 20 0.381419 4 H s + 23 1.813632 5 H s 9 0.986716 1 N pz + 8 0.775953 1 N py 22 -0.768547 5 H s + 5 -0.610964 1 N pz 4 -0.480613 1 N py + 7 -0.448894 1 N px 21 -0.401229 4 H s + 17 -0.400565 2 H s 19 -0.398269 3 H s - Vector 15 Occ=0.000000E+00 E= 5.389646E-01 - MO Center= -6.1E-02, 3.0E+00, 1.5E+00, r^2= 2.2E+00 + Vector 14 Occ=0.000000D+00 E= 5.351327D-01 + MO Center= -5.1D-01, 3.5D+00, 1.7D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -1.638412 5 H s 9 -1.021148 1 N pz - 8 -0.790718 1 N py 17 0.703070 2 H s - 21 0.694532 4 H s 19 0.678066 3 H s - 5 0.641549 1 N pz 22 0.525846 5 H s - 4 0.496605 1 N py 7 0.466301 1 N px + 21 -1.604303 4 H s 7 -1.296530 1 N px + 19 1.140564 3 H s 3 0.819623 1 N px + 20 0.602600 4 H s 17 0.464338 2 H s + 9 -0.450295 1 N pz 18 -0.428988 3 H s + 5 0.284659 1 N pz 11 -0.191989 1 N dxy + + Vector 15 Occ=0.000000D+00 E= 5.353075D-01 + MO Center= 3.4D-03, 3.2D+00, 2.2D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.582470 2 H s 19 1.196266 3 H s + 8 -1.111796 1 N py 9 0.813497 1 N pz + 4 0.702941 1 N py 16 0.593677 2 H s + 5 -0.514322 1 N pz 18 -0.451021 3 H s + 21 0.393055 4 H s 14 -0.153684 1 N dyz center of mass -------------- - x = -0.31094013 y = 6.05172514 z = 3.35199542 + x = -0.04802816 y = 5.59456705 z = 2.77177052 moments of inertia (a.u.) ------------------ - 9.826813721514 -0.068534109037 -0.082470261637 - -0.068534109037 9.893277249544 0.143295824030 - -0.082470261637 0.143295824030 9.972750477243 + 34.562767335838 5.397196683932 6.852822831115 + 5.397196683932 28.251628968127 -11.931768095136 + 6.852822831115 -11.931768095136 22.527441267362 Multipole analysis of the density --------------------------------- @@ -11826,32 +10167,38 @@ QM/MM of Lys monomer - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 - 1 1 0 0 -0.307391 1.553187 1.553187 -3.413764 - 1 0 1 0 6.043863 -30.255505 -30.255505 66.554873 - 1 0 0 1 3.342141 -16.756125 -16.756125 36.854390 + 1 1 0 0 -0.287523 1.509239 1.509239 -3.306000 + 1 0 1 0 6.009099 -30.182093 -30.182093 66.373285 + 1 0 0 1 3.298157 -16.662092 -16.662092 36.622342 - 2 2 0 0 -3.144069 -4.592064 -4.592064 6.040058 - 2 1 1 0 -1.820911 9.382924 9.382924 -20.586759 - 2 1 0 1 -0.983096 5.186259 5.186259 -11.355614 - 2 0 2 0 33.254355 -187.173377 -187.173377 407.601110 - 2 0 1 1 20.122476 -101.360335 -101.360335 222.843146 - 2 0 0 2 7.853165 -60.229753 -60.229753 128.312672 + 2 2 0 0 -3.197338 -4.592398 -4.592398 5.987459 + 2 1 1 0 -1.743804 9.123215 9.123215 -19.990234 + 2 1 0 1 -0.971623 5.046632 5.046632 -11.064887 + 2 0 2 0 32.855436 -186.346055 -186.346055 405.547546 + 2 0 1 1 19.858919 -100.609168 -100.609168 221.077255 + 2 0 0 2 7.637220 -59.691395 -59.691395 127.020009 Parallel integral file used 1 records with 0 large values + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -56.401601 (-.148082E+06 kjoule/mol) - quantum energy adjusted -0.401601 (-.105440E+04 kjoule/mol) - classical energy 0.059977 (0.157470E+03 kjoule/mol) - total qmmm energy -0.341624 (-.896934E+03 kjoule/mol) + quantum energy -56.402268974 (-.148084E+06 kjoule/mol) + quantum energy adjusted -0.402268974 (-.105616E+04 kjoule/mol) + classical energy 0.059593675 (0.156463E+03 kjoule/mol) + total qmmm energy -0.342675299 (-.899694E+03 kjoule/mol) ------------------------------------------------------------------------ + in mm_write_restart + out mm_write_restart Line search: - step= 1.00 grad=-1.3E-02 hess= 5.5E-03 energy= -0.341624 mode=downhill - new step= 1.16 predicted energy= -0.341761 + step= 1.00 grad=-1.6D-02 hess= 7.5D-03 energy= -0.342675 mode=accept + new step= 1.00 predicted energy= -0.342675 -------- Step 2 @@ -11865,10 +10212,10 @@ QM/MM of Lys monomer No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.16255817 3.19932032 1.76970071 - 2 H 1.0000 -0.10863572 2.68563068 2.64460151 - 3 H 1.0000 0.41456611 4.03484152 1.82052545 - 4 H 1.0000 -1.12678413 3.45531039 1.57737836 + 1 N 7.0000 -0.16123316 3.19729670 1.76712541 + 2 H 1.0000 -0.10665750 2.68060023 2.64207997 + 3 H 1.0000 0.41784051 4.03296492 1.81614813 + 4 H 1.0000 -1.12721573 3.45223322 1.57226666 Atomic Mass ----------- @@ -11877,90 +10224,50 @@ QM/MM of Lys monomer H 1.007825 - Effective nuclear repulsion energy (a.u.) 11.8888697131 + Effective nuclear repulsion energy (a.u.) 11.8700238394 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -3.7015214222 61.5503121489 34.8284253069 + -3.6748836496 61.5046760382 34.7716623430 - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in mm_get_solute_force_quant - in mm_get_solute_force_gen - out mm_get_solute_force_gen - out mm_get_solute_force_quant - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.50447839 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.163 3.199 1.770 7.00 -ATOM 2 H -0.109 2.686 2.645 1.00 -ATOM 3 H 0.415 4.035 1.821 1.00 -ATOM 4 H -1.127 3.455 1.577 1.00 -ATOM 5 H_L 0.172 2.616 1.029 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "full_geometry" - -------------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.16255817 3.19932032 1.76970071 - 2 H 1.0000 -0.10863572 2.68563068 2.64460151 - 3 H 1.0000 0.41456611 4.03484152 1.82052545 - 4 H 1.0000 -1.12678413 3.45531039 1.57737836 - 5 H_L 1.0000 0.17248032 2.61584878 1.02944368 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - H_L 1.007825 - - - Effective nuclear repulsion energy (a.u.) 16.5589903178 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -3.3755808775 66.4935495791 36.7737917799 + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 4 5 + i_ig 19 20 + 21 22 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 NWChem DFT Module ----------------- @@ -11969,277 +10276,10 @@ ATOM 5 H_L 0.172 2.616 1.029 1.00 QM/MM of Lys monomer - Caching 1-el integrals - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 5 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 1 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - AO basis - number of functions: 23 - number of shells: 14 - Convergence on energy requested: 1.00E-06 - Convergence on density requested: 1.00E-05 - Convergence on gradient requested: 5.00E-04 + The DFT is already converged - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 5.0 434 - H 0.35 45 6.0 434 - H_L 0.35 45 6.0 434 - Grid pruning is: on - Number of quadrature shells: 229 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00E-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-08 - Spatial weight screening/radius(au): 1.51E+01 - - - Loading old vectors from job with title : - -QM/MM of Lys monomer - - Time prior to 1st pass: 131.3 - - #quartets = 5.565E+03 #integrals = 3.621E+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./lys.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 35198 - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = ./lys.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 37 Max. recs in file = 187715 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.10 32097685 - Stack Space remaining (MW): 32.76 32763015 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.4012659293 -7.30E+01 5.98E-04 2.46E-04 133.2 - d= 0,ls=0.0,diis 2 -56.4012765375 -1.06E-05 3.18E-04 1.81E-04 133.8 - d= 0,ls=0.0,diis 3 -56.4012921946 -1.57E-05 9.75E-05 2.65E-05 134.4 - d= 0,ls=0.0,diis 4 -56.4012947510 -2.56E-06 1.45E-05 4.00E-07 134.9 - d= 0,ls=0.0,diis 5 -56.4012947962 -4.51E-08 5.73E-07 2.29E-10 135.5 - - - Total DFT energy = -56.401294796151 - One electron energy = -105.215707757310 - Coulomb energy = 39.882298598409 - Exchange-Corr. energy = -7.626875955079 - Nuclear repulsion energy = 16.558990317828 - - Numeric. integr. density = 10.000000574164 - - Total iterative time = 4.2s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 2 Occ=2.000000E+00 E=-1.168541E+00 - MO Center= -1.6E-01, 3.2E+00, 1.8E+00, r^2= 7.0E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.449495 1 N s 2 0.434220 1 N s - 1 -0.208461 1 N s - - Vector 3 Occ=2.000000E+00 E=-7.789806E-01 - MO Center= -8.9E-02, 3.1E+00, 1.6E+00, r^2= 8.5E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 -0.359120 1 N pz 4 -0.356010 1 N py - 22 0.272416 5 H s 9 -0.206647 1 N pz - 8 -0.205424 1 N py 3 0.171755 1 N px - - Vector 4 Occ=2.000000E+00 E=-7.784128E-01 - MO Center= -1.1E-01, 3.2E+00, 2.0E+00, r^2= 8.6E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.386917 1 N py 5 -0.362601 1 N pz - 16 -0.259526 2 H s 8 0.225728 1 N py - 9 -0.210974 1 N pz 18 0.166690 3 H s - - Vector 5 Occ=2.000000E+00 E=-7.782707E-01 - MO Center= -2.9E-01, 3.3E+00, 1.7E+00, r^2= 8.7E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.501921 1 N px 7 0.292490 1 N px - 20 -0.248223 4 H s 18 0.186456 3 H s - 5 0.154662 1 N pz - - Vector 6 Occ=0.000000E+00 E=-2.244736E-01 - MO Center= -1.7E-01, 3.2E+00, 1.8E+00, r^2= 3.1E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.710021 1 N s 19 -0.706311 3 H s - 17 -0.703199 2 H s 21 -0.703030 4 H s - 23 -0.643292 5 H s 2 0.307911 1 N s - - Vector 7 Occ=0.000000E+00 E=-1.507240E-01 - MO Center= -3.6E-02, 3.8E+00, 1.8E+00, r^2= 2.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.453042 3 H s 21 -0.943558 4 H s - 7 -0.733946 1 N px 8 -0.529914 1 N py - 17 -0.500875 2 H s 3 -0.370411 1 N px - 4 -0.267457 1 N py 18 0.224127 3 H s - - Vector 8 Occ=0.000000E+00 E=-1.505206E-01 - MO Center= -5.3E-01, 3.0E+00, 2.3E+00, r^2= 2.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -1.386077 2 H s 21 1.128056 4 H s - 9 0.607057 1 N pz 8 -0.518089 1 N py - 7 0.434134 1 N px 5 0.306184 1 N pz - 4 -0.261370 1 N py 19 0.254443 3 H s - 3 0.218989 1 N px 16 -0.213140 2 H s - - Vector 9 Occ=0.000000E+00 E=-1.456743E-01 - MO Center= 9.9E-02, 2.7E+00, 1.2E+00, r^2= 2.2E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -1.631355 5 H s 9 -0.677471 1 N pz - 8 -0.529803 1 N py 21 0.508408 4 H s - 17 0.499236 2 H s 19 0.483278 3 H s - 5 -0.336444 1 N pz 7 0.315160 1 N px - 4 -0.263156 1 N py 22 -0.236978 5 H s - - Vector 10 Occ=0.000000E+00 E= 2.884904E-01 - MO Center= -2.3E-01, 3.3E+00, 1.9E+00, r^2= 1.6E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -0.992617 1 N pz 8 -0.742607 1 N py - 22 -0.698566 5 H s 7 0.458281 1 N px - 5 0.378465 1 N pz 4 0.282730 1 N py - 16 0.256409 2 H s 20 0.244863 4 H s - 14 -0.233618 1 N dyz 18 0.226066 3 H s - - Vector 11 Occ=0.000000E+00 E= 2.947424E-01 - MO Center= -7.8E-03, 3.2E+00, 1.7E+00, r^2= 1.6E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.060584 1 N px 9 0.721935 1 N pz - 20 0.654260 4 H s 16 -0.447985 2 H s - 3 -0.409023 1 N px 8 -0.311229 1 N py - 5 -0.278359 1 N pz 18 -0.205737 3 H s - 10 0.152433 1 N dxx - - Vector 12 Occ=0.000000E+00 E= 2.951046E-01 - MO Center= -2.6E-01, 3.1E+00, 1.7E+00, r^2= 1.6E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.048559 1 N py 18 -0.643215 3 H s - 7 0.638621 1 N px 16 0.489553 2 H s - 9 -0.488094 1 N pz 4 -0.403921 1 N py - 3 -0.246486 1 N px 11 -0.203770 1 N dxy - 5 0.188204 1 N pz - - Vector 13 Occ=0.000000E+00 E= 5.339799E-01 - MO Center= -4.3E-03, 3.7E+00, 1.8E+00, r^2= 2.1E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.663944 3 H s 7 -1.059405 1 N px - 21 -0.937584 4 H s 8 -0.883014 1 N py - 17 -0.680702 2 H s 3 0.667423 1 N px - 18 -0.623516 3 H s 4 0.556170 1 N py - 20 0.346545 4 H s 16 0.250946 2 H s - - Vector 14 Occ=0.000000E+00 E= 5.342854E-01 - MO Center= -4.9E-01, 3.1E+00, 2.1E+00, r^2= 2.1E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.502977 2 H s 21 -1.354412 4 H s - 9 -0.914484 1 N pz 7 -0.758504 1 N px - 8 0.723228 1 N py 5 0.576220 1 N pz - 16 -0.560325 2 H s 20 0.504933 4 H s - 3 0.477938 1 N px 4 -0.455708 1 N py - - Vector 15 Occ=0.000000E+00 E= 5.406750E-01 - MO Center= -4.6E-02, 3.0E+00, 1.5E+00, r^2= 2.2E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -1.676075 5 H s 9 -1.024959 1 N pz - 8 -0.788461 1 N py 21 0.687067 4 H s - 17 0.680503 2 H s 5 0.646967 1 N pz - 19 0.636185 3 H s 22 0.565540 5 H s - 4 0.497561 1 N py 7 0.483857 1 N px - - - center of mass - -------------- - x = -0.30699405 y = 6.04524210 z = 3.34352563 - - moments of inertia (a.u.) - ------------------ - 9.792688844361 -0.043846912339 -0.050160453378 - -0.043846912339 9.828756164153 0.087377465275 - -0.050160453378 0.087377465275 9.882527441724 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 - - 1 1 0 0 -0.306823 1.534379 1.534379 -3.375581 - 1 0 1 0 6.043988 -30.224781 -30.224781 66.493550 - 1 0 0 1 3.341956 -16.715918 -16.715918 36.773792 - - 2 2 0 0 -3.164617 -4.560638 -4.560638 5.956660 - 2 1 1 0 -1.831547 9.264943 9.264943 -20.361434 - 2 1 0 1 -0.999305 5.117866 5.117866 -11.235037 - 2 0 2 0 33.252592 -186.788574 -186.788574 406.829741 - 2 0 1 1 20.153249 -101.026385 -101.026385 222.206019 - 2 0 0 2 7.863267 -59.952906 -59.952906 127.769078 - - - Parallel integral file used 1 records with 0 large values + Total DFT energy = -56.402268974452 @@ -12260,112 +10300,73 @@ QM/MM of Lys monomer atom coordinates gradient x y z x y z - 1 N -0.307190 6.045839 3.344249 0.003661 -0.007120 -0.008513 - 2 H -0.205292 5.075106 4.997572 -0.000580 0.008607 -0.017438 - 3 H 0.783416 7.624745 3.440294 -0.009926 -0.015793 -0.002022 - 4 H -2.129313 6.529590 2.980813 0.018447 -0.005660 0.002491 - 5 H_L 0.325941 4.943237 1.945366 -0.011603 0.019966 0.025482 + 1 N -0.304686 6.042015 3.339383 -0.012099 0.021521 0.027517 + 2 H -0.201553 5.065600 4.992807 -0.000714 0.008184 -0.015809 + 3 H 0.789604 7.621199 3.432022 -0.009525 -0.014632 -0.001588 + 4 H -2.130129 6.523775 2.971153 0.016670 -0.004946 0.002582 + 5 H_L 0.368883 4.868608 1.850680 0.005668 -0.010127 -0.012702 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.19 | + | CPU | 0.00 | 0.11 | ---------------------------------------- - | WALL | 0.00 | 0.19 | + | WALL | 0.00 | 0.11 | ---------------------------------------- - in qmmm_link_forces - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - forces on link bond 1 5 - -0.011546048 0.0200269279 0.025459194 + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system + in mm_get_solute_force + out mm_get_solute_force ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -56.401295 (-.148082E+06 kjoule/mol) - quantum energy adjusted -0.401295 (-.105360E+04 kjoule/mol) - classical energy 0.059555 (0.156363E+03 kjoule/mol) - total qmmm energy -0.341739 (-.897237E+03 kjoule/mol) + quantum energy -56.402268974 (-.148084E+06 kjoule/mol) + quantum energy adjusted -0.402268974 (-.105616E+04 kjoule/mol) + classical energy 0.059593675 (0.156463E+03 kjoule/mol) + total qmmm energy -0.342675299 (-.899694E+03 kjoule/mol) ------------------------------------------------------------------------ + in mm_write_restart + out mm_write_restart Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -0.34173943 -7.4E-03 0.01091 0.00530 0.05785 0.08918 144.2 +@ 2 -0.34267530 -8.8D-03 0.01686 0.00699 0.05618 0.08811 45.9 - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.15720078 3.19446426 1.76215146 - 2 H 1.0000 -0.10639303 2.68150440 2.65069386 - 3 H 1.0000 0.41993539 4.04101960 1.81911567 - 4 H 1.0000 -1.13390690 3.45692771 1.57404176 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 11.7627409572 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -3.6297289941 61.4930093683 34.7311067257 - - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces + in task_qmmm_energy + in task_qmmm_energy_sp + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.4942702 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.157 3.194 1.762 7.00 -ATOM 2 H -0.106 2.682 2.651 1.00 -ATOM 3 H 0.420 4.041 1.819 1.00 -ATOM 4 H -1.134 3.457 1.574 1.00 -ATOM 5 H_L 0.177 2.610 1.022 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished + qmmm_energy_gradient doing energy + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + number of active qm atoms 0 + NWChem DFT Module ----------------- @@ -12389,9 +10390,9 @@ ATOM 5 H_L 0.177 2.610 1.022 1.00 Maximum number of iterations: 100 AO basis - number of functions: 23 number of shells: 14 - Convergence on energy requested: 1.00E-06 - Convergence on density requested: 1.00E-05 - Convergence on gradient requested: 5.00E-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -12417,7 +10418,7 @@ ATOM 5 H_L 0.177 2.610 1.022 1.00 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -12429,199 +10430,205 @@ ATOM 5 H_L 0.177 2.610 1.022 1.00 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00E-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-08 - Spatial weight screening/radius(au): 1.52E+01 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : QM/MM of Lys monomer - Time prior to 1st pass: 137.1 + Time after variat. SCF: 36.6 + Time prior to 1st pass: 36.6 - #quartets = 5.565E+03 #integrals = 3.621E+04 #direct = 0.0% #cached =100.0% + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% Integral file = ./lys.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 35198 + Max. records in memory = 3 Max. records in file = ****** No. of bits per label = 8 No. of bits per value = 64 Grid_pts file = ./lys.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 37 Max. recs in file = 187715 + Max. records in memory = 37 Max. recs in file = 47642630 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.10 32097731 - Stack Space remaining (MW): 32.76 32763015 + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.4021404694 -7.28E+01 1.22E-03 6.95E-04 139.0 - d= 0,ls=0.0,diis 2 -56.4021358222 4.65E-06 6.38E-04 1.05E-03 139.6 - d= 0,ls=0.0,diis 3 -56.4022375515 -1.02E-04 8.46E-05 2.28E-05 140.2 - d= 0,ls=0.0,diis 4 -56.4022398100 -2.26E-06 3.32E-06 8.17E-09 140.7 - d= 0,ls=0.0,diis 5 -56.4022398110 -1.02E-09 7.46E-07 7.41E-10 141.3 + d= 0,ls=0.0,diis 1 -56.4032148994 -7.26D+01 1.08D-03 6.14D-04 37.2 + d= 0,ls=0.0,diis 2 -56.4032883729 -7.35D-05 5.07D-04 3.72D-04 37.4 + d= 0,ls=0.0,diis 3 -56.4033151571 -2.68D-05 1.79D-04 1.05D-04 37.6 + d= 0,ls=0.0,diis 4 -56.4033255916 -1.04D-05 6.00D-06 3.38D-08 37.7 + d= 0,ls=0.0,diis 5 -56.4033255960 -4.37D-09 7.87D-07 7.18D-10 37.9 - Total DFT energy = -56.402239811000 - One electron energy = -104.988866132335 - Coulomb energy = 39.775711299549 - Exchange-Corr. energy = -7.613945893799 - Nuclear repulsion energy = 16.424860915585 + Total DFT energy = -56.403325596016 + One electron energy = -104.622555245528 + Coulomb energy = 39.603631572039 + Exchange-Corr. energy = -7.593057512163 + Nuclear repulsion energy = 16.208655589636 - Numeric. integr. density = 10.000000409252 + Numeric. integr. density = 9.999999807624 - Total iterative time = 4.2s + Total iterative time = 1.3s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 2 Occ=2.000000E+00 E=-1.163594E+00 - MO Center= -1.5E-01, 3.2E+00, 1.8E+00, r^2= 7.0E-01 + Vector 1 Occ=2.000000D+00 E=-1.424210D+01 + MO Center= -1.5D-01, 3.2D+00, 1.8D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.453854 1 N s 2 0.433757 1 N s - 1 -0.208410 1 N s + 1 0.989780 1 N s - Vector 3 Occ=2.000000E+00 E=-7.780971E-01 - MO Center= -7.3E-02, 3.1E+00, 1.6E+00, r^2= 8.6E-01 + Vector 2 Occ=2.000000D+00 E=-1.155567D+00 + MO Center= -1.6D-01, 3.2D+00, 1.8D+00, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -0.391763 1 N pz 4 -0.331346 1 N py - 22 0.272781 5 H s 9 -0.226058 1 N pz - 8 -0.191392 1 N py + 6 0.460821 1 N s 2 0.433027 1 N s + 1 -0.208335 1 N s - Vector 4 Occ=2.000000E+00 E=-7.734542E-01 - MO Center= -5.2E-02, 3.3E+00, 1.9E+00, r^2= 8.8E-01 + Vector 3 Occ=2.000000D+00 E=-7.704537D-01 + MO Center= -3.8D-02, 3.3D+00, 1.9D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.398553 1 N py 3 0.250613 1 N px - 5 -0.245190 1 N pz 8 0.234372 1 N py - 18 0.234280 3 H s 16 -0.204739 2 H s + 4 0.433058 1 N py 8 0.254280 1 N py + 18 0.243979 3 H s 3 0.227954 1 N px + 5 -0.203900 1 N pz 16 -0.196088 2 H s - Vector 5 Occ=2.000000E+00 E=-7.726690E-01 - MO Center= -3.5E-01, 3.2E+00, 1.8E+00, r^2= 8.8E-01 + Vector 4 Occ=2.000000D+00 E=-7.698060D-01 + MO Center= -3.4D-01, 3.2D+00, 1.8D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 -0.445369 1 N px 5 -0.263547 1 N pz - 7 -0.261984 1 N px 20 0.257507 4 H s - 16 -0.158827 2 H s 9 -0.155174 1 N pz + 3 -0.430964 1 N px 5 -0.296105 1 N pz + 7 -0.253099 1 N px 20 0.249950 4 H s + 9 -0.174041 1 N pz 16 -0.165457 2 H s - Vector 6 Occ=0.000000E+00 E=-2.270466E-01 - MO Center= -1.9E-01, 3.2E+00, 1.8E+00, r^2= 3.1E+00 + Vector 5 Occ=2.000000D+00 E=-7.654594D-01 + MO Center= -8.6D-02, 3.0D+00, 1.6D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -1.685162 1 N s 21 0.709804 4 H s - 17 0.704420 2 H s 19 0.700589 3 H s - 23 0.612916 5 H s 2 -0.308611 1 N s + 5 -0.388059 1 N pz 4 -0.291694 1 N py + 22 0.271411 5 H s 9 -0.231811 1 N pz + 3 0.207666 1 N px 8 -0.174399 1 N py - Vector 7 Occ=0.000000E+00 E=-1.558014E-01 - MO Center= -7.8E-01, 3.3E+00, 1.9E+00, r^2= 2.4E+00 + Vector 6 Occ=0.000000D+00 E=-2.311106D-01 + MO Center= -1.3D-01, 3.1D+00, 1.7D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.416546 4 H s 17 -0.943509 2 H s - 7 0.728749 1 N px 9 0.470405 1 N pz - 19 -0.452477 3 H s 3 0.375486 1 N px - 5 0.242387 1 N pz 20 0.228841 4 H s - 8 -0.211757 1 N py 16 -0.151542 2 H s + 6 1.648652 1 N s 23 -0.751120 5 H s + 21 -0.647993 4 H s 17 -0.644471 2 H s + 19 -0.643155 3 H s 2 0.310032 1 N s - Vector 8 Occ=0.000000E+00 E=-1.548647E-01 - MO Center= 2.1E-01, 3.5E+00, 2.2E+00, r^2= 2.4E+00 + Vector 7 Occ=0.000000D+00 E=-1.629202D-01 + MO Center= 3.1D-02, 2.8D+00, 1.3D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.358361 3 H s 17 1.091842 2 H s - 8 0.686851 1 N py 7 0.439003 1 N px - 9 -0.370952 1 N pz 4 0.352803 1 N py - 21 0.292322 4 H s 3 0.225422 1 N px - 18 -0.216735 3 H s 5 -0.190505 1 N pz + 23 1.409626 5 H s 9 0.639069 1 N pz + 21 -0.589810 4 H s 17 -0.547246 2 H s + 19 -0.509317 3 H s 8 0.498142 1 N py + 5 0.339020 1 N pz 7 -0.318997 1 N px + 4 0.264333 1 N py 22 0.248784 5 H s - Vector 9 Occ=0.000000E+00 E=-1.450146E-01 - MO Center= 1.4E-01, 2.7E+00, 1.2E+00, r^2= 2.2E+00 + Vector 8 Occ=0.000000D+00 E=-1.539644D-01 + MO Center= -7.5D-01, 3.3D+00, 1.9D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -1.643431 5 H s 9 -0.679714 1 N pz - 8 -0.546484 1 N py 19 0.521345 3 H s - 17 0.471537 2 H s 21 0.435648 4 H s - 5 -0.338057 1 N pz 7 0.279061 1 N px - 4 -0.271849 1 N py 22 -0.235703 5 H s + 21 -1.402237 4 H s 17 0.933580 2 H s + 7 -0.727635 1 N px 19 0.519818 3 H s + 9 -0.491169 1 N pz 3 -0.375045 1 N px + 5 -0.253173 1 N pz 20 -0.224814 4 H s + 8 0.164271 1 N py - Vector 10 Occ=0.000000E+00 E= 2.920492E-01 - MO Center= -2.2E-01, 3.3E+00, 1.9E+00, r^2= 1.6E+00 + Vector 9 Occ=0.000000D+00 E=-1.532455D-01 + MO Center= 2.2D-01, 3.5D+00, 2.2D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.001670 1 N pz 8 0.746783 1 N py - 22 0.703809 5 H s 7 -0.469141 1 N px - 5 -0.380183 1 N pz 4 -0.282060 1 N py - 16 -0.253050 2 H s 20 -0.244761 4 H s - 14 0.236213 1 N dyz 18 -0.216137 3 H s + 19 -1.364474 3 H s 17 1.100744 2 H s + 8 0.715719 1 N py 7 0.402484 1 N px + 4 0.368024 1 N py 9 -0.356811 1 N pz + 21 0.226338 4 H s 18 -0.216722 3 H s + 3 0.206889 1 N px 5 -0.183446 1 N pz - Vector 11 Occ=0.000000E+00 E= 2.979385E-01 - MO Center= -3.8E-02, 3.1E+00, 1.8E+00, r^2= 1.7E+00 + Vector 10 Occ=0.000000D+00 E= 2.992831D-01 + MO Center= -2.1D-02, 3.1D+00, 1.8D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.189592 1 N px 20 0.657539 4 H s - 9 0.495350 1 N pz 3 -0.473899 1 N px - 18 -0.426496 3 H s 16 -0.245048 2 H s - 11 -0.207779 1 N dxy 5 -0.196567 1 N pz + 7 -1.189528 1 N px 20 -0.669789 4 H s + 9 -0.514382 1 N pz 3 0.473939 1 N px + 18 0.383026 3 H s 16 0.278273 2 H s + 5 0.204100 1 N pz 11 0.192999 1 N dxy - Vector 12 Occ=0.000000E+00 E= 2.980894E-01 - MO Center= -2.2E-01, 3.2E+00, 1.6E+00, r^2= 1.6E+00 + Vector 11 Occ=0.000000D+00 E= 2.994453D-01 + MO Center= -2.2D-01, 3.2D+00, 1.6D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -1.075004 1 N py 9 0.695819 1 N pz - 16 -0.618126 2 H s 18 0.528226 3 H s - 4 0.424970 1 N py 5 -0.277086 1 N pz - 7 -0.209387 1 N px 14 0.163043 1 N dyz + 8 1.032369 1 N py 9 -0.725829 1 N pz + 16 0.615194 2 H s 18 -0.539309 3 H s + 4 -0.408369 1 N py 7 0.316280 1 N px + 5 0.289030 1 N pz 14 -0.174458 1 N dyz - Vector 13 Occ=0.000000E+00 E= 5.268963E-01 - MO Center= -6.6E-01, 3.3E+00, 1.9E+00, r^2= 2.1E+00 + Vector 12 Occ=0.000000D+00 E= 3.054440D-01 + MO Center= -2.1D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.642837 4 H s 7 1.139793 1 N px - 17 -1.048785 2 H s 3 -0.715362 1 N px - 9 0.714671 1 N pz 20 -0.620458 4 H s - 19 -0.499746 3 H s 5 -0.448741 1 N pz - 16 0.386729 2 H s 8 -0.334490 1 N py + 9 0.919820 1 N pz 8 0.774106 1 N py + 22 0.716612 5 H s 7 -0.391875 1 N px + 5 -0.381322 1 N pz 4 -0.319438 1 N py + 18 -0.260463 3 H s 14 0.241916 1 N dyz + 20 -0.226545 4 H s 16 -0.219245 2 H s - Vector 14 Occ=0.000000E+00 E= 5.279957E-01 - MO Center= 1.0E-01, 3.4E+00, 2.1E+00, r^2= 2.1E+00 + Vector 13 Occ=0.000000D+00 E= 5.149403D-01 + MO Center= 9.9D-02, 2.7D+00, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.526596 3 H s 17 -1.267263 2 H s - 8 -1.057797 1 N py 7 -0.677792 1 N px - 4 0.664544 1 N py 9 0.586758 1 N pz - 18 -0.567077 3 H s 16 0.478998 2 H s - 3 0.425698 1 N px 5 -0.368431 1 N pz + 23 1.802368 5 H s 9 1.000412 1 N pz + 8 0.784247 1 N py 22 -0.745869 5 H s + 5 -0.622160 1 N pz 4 -0.487799 1 N py + 7 -0.475143 1 N px 21 -0.472710 4 H s + 17 -0.450107 2 H s 19 -0.429598 3 H s - Vector 15 Occ=0.000000E+00 E= 5.385918E-01 - MO Center= -4.3E-02, 3.1E+00, 1.6E+00, r^2= 2.3E+00 + Vector 14 Occ=0.000000D+00 E= 5.283617D-01 + MO Center= -6.3D-01, 3.3D+00, 1.8D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -1.553984 5 H s 9 -1.003449 1 N pz - 8 -0.809588 1 N py 19 0.797725 3 H s - 17 0.721142 2 H s 21 0.649520 4 H s - 5 0.632646 1 N pz 4 0.510339 1 N py - 22 0.485917 5 H s 6 -0.405323 1 N s + 21 1.624400 4 H s 7 1.136758 1 N px + 17 -1.032993 2 H s 9 0.738727 1 N pz + 3 -0.715862 1 N px 20 -0.616427 4 H s + 19 -0.578494 3 H s 5 -0.465002 1 N pz + 16 0.383518 2 H s 8 -0.260939 1 N py + + Vector 15 Occ=0.000000D+00 E= 5.291970D-01 + MO Center= 1.2D-01, 3.4D+00, 2.1D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.533434 3 H s 17 1.274092 2 H s + 8 1.095481 1 N py 4 -0.690119 1 N py + 7 0.620016 1 N px 18 0.574481 3 H s + 9 -0.567666 1 N pz 16 -0.482602 2 H s + 3 -0.390682 1 N px 5 0.357740 1 N pz center of mass -------------- - x = -0.29865260 y = 6.03791367 z = 3.33179293 + x = -0.04023269 y = 5.58552344 z = 2.75867765 moments of inertia (a.u.) ------------------ - 9.955111007704 -0.040312359768 -0.052929432162 - -0.040312359768 9.994814818131 0.088102575343 - -0.052929432162 0.088102575343 10.044670032686 + 34.309481736490 5.307274570143 6.726060836190 + 5.307274570143 28.062382723016 -11.758036152375 + 6.726060836190 -11.758036152375 22.445281518204 Multipole analysis of the density --------------------------------- @@ -12630,32 +10637,38 @@ QM/MM of Lys monomer - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 - 1 1 0 0 -0.307968 1.494073 1.494073 -3.296114 - 1 0 1 0 6.046369 -30.189655 -30.189655 66.425679 - 1 0 0 1 3.343609 -16.659294 -16.659294 36.662198 + 1 1 0 0 -0.289656 1.459637 1.459637 -3.208931 + 1 0 1 0 6.014848 -30.125554 -30.125554 66.265956 + 1 0 0 1 3.303585 -16.579361 -16.579361 36.462306 - 2 2 0 0 -3.155675 -4.573177 -4.573177 5.990680 - 2 1 1 0 -1.842129 9.011045 9.011045 -19.864218 - 2 1 0 1 -1.004775 4.964192 4.964192 -10.933158 - 2 0 2 0 33.291618 -186.398313 -186.398313 406.088245 - 2 0 1 1 20.175354 -100.564573 -100.564573 221.304499 - 2 0 0 2 7.887888 -59.609341 -59.609341 127.106569 + 2 2 0 0 -3.191995 -4.586468 -4.586468 5.980941 + 2 1 1 0 -1.760055 8.804967 8.804967 -19.369988 + 2 1 0 1 -0.980206 4.852559 4.852559 -10.685325 + 2 0 2 0 32.931169 -185.683617 -185.683617 404.298402 + 2 0 1 1 19.913547 -99.915620 -99.915620 219.744787 + 2 0 0 2 7.681515 -59.158263 -59.158263 125.998042 Parallel integral file used 1 records with 0 large values + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -56.402240 (-.148084E+06 kjoule/mol) - quantum energy adjusted -0.402240 (-.105608E+04 kjoule/mol) - classical energy 0.060322 (0.158376E+03 kjoule/mol) - total qmmm energy -0.341918 (-.897705E+03 kjoule/mol) + quantum energy -56.403325596 (-.148087E+06 kjoule/mol) + quantum energy adjusted -0.403325596 (-.105893E+04 kjoule/mol) + classical energy 0.060370002 (0.158501E+03 kjoule/mol) + total qmmm energy -0.342955594 (-.900430E+03 kjoule/mol) ------------------------------------------------------------------------ + in mm_write_restart + out mm_write_restart Line search: - step= 1.00 grad=-5.7E-04 hess= 3.9E-04 energy= -0.341918 mode=downhill - new step= 0.73 predicted energy= -0.341947 + step= 1.00 grad=-8.1D-04 hess= 5.3D-04 energy= -0.342956 mode=downhill + new step= 0.77 predicted energy= -0.342984 -------- Step 3 @@ -12669,10 +10682,10 @@ QM/MM of Lys monomer No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.15866384 3.19579041 1.76421310 - 2 H 1.0000 -0.10700549 2.68263125 2.64903009 - 3 H 1.0000 0.41846908 4.03933242 1.81950067 - 4 H 1.0000 -1.13196173 3.45648604 1.57495296 + 1 N 7.0000 -0.15609868 3.19112729 1.75838104 + 2 H 1.0000 -0.10481156 2.67843016 2.64469002 + 3 H 1.0000 0.42105496 4.03604334 1.81469394 + 4 H 1.0000 -1.13033874 3.45277216 1.56995317 Atomic Mass ----------- @@ -12681,90 +10694,50 @@ QM/MM of Lys monomer H 1.007825 - Effective nuclear repulsion energy (a.u.) 11.7969808797 + Effective nuclear repulsion energy (a.u.) 11.7850188563 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -3.6493348947 61.5086582696 34.7576836013 + -3.6033032005 61.4258016190 34.6538035793 - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in mm_get_solute_force_quant - in mm_get_solute_force_gen - out mm_get_solute_force_gen - out mm_get_solute_force_quant - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.49705764 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.159 3.196 1.764 7.00 -ATOM 2 H -0.107 2.683 2.649 1.00 -ATOM 3 H 0.418 4.039 1.820 1.00 -ATOM 4 H -1.132 3.456 1.575 1.00 -ATOM 5 H_L 0.175 2.612 1.024 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "full_geometry" - -------------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.15866384 3.19579041 1.76421310 - 2 H 1.0000 -0.10700549 2.68263125 2.64903009 - 3 H 1.0000 0.41846908 4.03933242 1.81950067 - 4 H 1.0000 -1.13196173 3.45648604 1.57495296 - 5 H_L 1.0000 0.17543408 2.61178457 1.02395229 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - H_L 1.007825 - - - Effective nuclear repulsion energy (a.u.) 16.4612724883 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -3.3178125586 66.4442154423 36.6926728561 + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 4 5 + i_ig 19 20 + 21 22 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 NWChem DFT Module ----------------- @@ -12789,9 +10762,9 @@ ATOM 5 H_L 0.175 2.612 1.024 1.00 Maximum number of iterations: 100 AO basis - number of functions: 23 number of shells: 14 - Convergence on energy requested: 1.00E-06 - Convergence on density requested: 1.00E-05 - Convergence on gradient requested: 5.00E-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -12817,7 +10790,7 @@ ATOM 5 H_L 0.175 2.612 1.024 1.00 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -12829,199 +10802,205 @@ ATOM 5 H_L 0.175 2.612 1.024 1.00 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00E-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-08 - Spatial weight screening/radius(au): 1.51E+01 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : QM/MM of Lys monomer - Time prior to 1st pass: 141.4 + Time after variat. SCF: 38.0 + Time prior to 1st pass: 38.0 - #quartets = 5.565E+03 #integrals = 3.621E+04 #direct = 0.0% #cached =100.0% + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% Integral file = ./lys.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 35198 + Max. records in memory = 3 Max. records in file = ****** No. of bits per label = 8 No. of bits per value = 64 Grid_pts file = ./lys.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 37 Max. recs in file = 187715 + Max. records in memory = 37 Max. recs in file = 47642559 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.10 32097685 - Stack Space remaining (MW): 32.76 32763015 + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.4020380224 -7.29E+01 3.30E-04 5.13E-05 143.4 - d= 0,ls=0.0,diis 2 -56.4020377444 2.78E-07 1.73E-04 7.69E-05 143.9 - d= 0,ls=0.0,diis 3 -56.4020452118 -7.47E-06 2.28E-05 1.66E-06 144.5 - d= 0,ls=0.0,diis 4 -56.4020453752 -1.63E-07 8.73E-07 6.00E-10 145.1 + d= 0,ls=0.0,diis 1 -56.4031354562 -7.26D+01 2.52D-04 3.34D-05 38.5 + d= 0,ls=0.0,diis 2 -56.4031394767 -4.02D-06 1.18D-04 2.01D-05 38.7 + d= 0,ls=0.0,diis 3 -56.4031409172 -1.44D-06 4.17D-05 5.68D-06 38.9 + d= 0,ls=0.0,diis 4 -56.4031414827 -5.66D-07 1.41D-06 2.08D-09 39.0 - Total DFT energy = -56.402045375170 - One electron energy = -105.050570452796 - Coulomb energy = 39.804713746286 - Exchange-Corr. energy = -7.617461156942 - Nuclear repulsion energy = 16.461272488281 + Total DFT energy = -56.403141482742 + One electron energy = -104.653284906865 + Coulomb energy = 39.618121354304 + Exchange-Corr. energy = -7.594824033960 + Nuclear repulsion energy = 16.226846103778 - Numeric. integr. density = 9.999999653678 + Numeric. integr. density = 9.999999778733 - Total iterative time = 3.7s + Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 2 Occ=2.000000E+00 E=-1.164939E+00 - MO Center= -1.6E-01, 3.2E+00, 1.8E+00, r^2= 7.0E-01 + Vector 1 Occ=2.000000D+00 E=-1.424196D+01 + MO Center= -1.6D-01, 3.2D+00, 1.8D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.452675 1 N s 2 -0.433880 1 N s - 1 0.208422 1 N s + 1 -0.989776 1 N s - Vector 3 Occ=2.000000E+00 E=-7.783410E-01 - MO Center= -7.5E-02, 3.1E+00, 1.6E+00, r^2= 8.6E-01 + Vector 2 Occ=2.000000D+00 E=-1.156248D+00 + MO Center= -1.6D-01, 3.2D+00, 1.8D+00, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -0.390726 1 N pz 4 -0.332409 1 N py - 22 0.272936 5 H s 9 -0.225339 1 N pz - 8 -0.191922 1 N py + 6 0.460229 1 N s 2 0.433095 1 N s + 1 -0.208347 1 N s - Vector 4 Occ=2.000000E+00 E=-7.747975E-01 - MO Center= -5.3E-02, 3.3E+00, 1.9E+00, r^2= 8.8E-01 + Vector 3 Occ=2.000000D+00 E=-7.714936D-01 + MO Center= -4.1D-02, 3.3D+00, 1.9D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -0.401313 1 N py 5 0.252542 1 N pz - 3 -0.239427 1 N px 8 -0.235475 1 N py - 18 -0.232074 3 H s 16 0.209049 2 H s + 4 -0.429401 1 N py 8 -0.251641 1 N py + 18 -0.241564 3 H s 3 -0.225697 1 N px + 5 0.214483 1 N pz 16 0.200020 2 H s - Vector 5 Occ=2.000000E+00 E=-7.741992E-01 - MO Center= -3.5E-01, 3.2E+00, 1.8E+00, r^2= 8.7E-01 + Vector 4 Occ=2.000000D+00 E=-7.709285D-01 + MO Center= -3.4D-01, 3.2D+00, 1.8D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.451471 1 N px 7 0.264886 1 N px - 5 0.258777 1 N pz 20 -0.258604 4 H s - 16 0.154026 2 H s 9 0.151963 1 N pz + 3 -0.438202 1 N px 5 -0.285701 1 N pz + 7 -0.256851 1 N px 20 0.252637 4 H s + 9 -0.167545 1 N pz 16 -0.161133 2 H s - Vector 6 Occ=0.000000E+00 E=-2.263302E-01 - MO Center= -1.9E-01, 3.2E+00, 1.8E+00, r^2= 3.1E+00 + Vector 5 Occ=2.000000D+00 E=-7.648293D-01 + MO Center= -8.1D-02, 3.0D+00, 1.6D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.692086 1 N s 21 -0.708055 4 H s - 17 -0.704231 2 H s 19 -0.702314 3 H s - 23 -0.620991 5 H s 2 0.308442 1 N s + 5 -0.390335 1 N pz 4 -0.297303 1 N py + 22 0.271787 5 H s 9 -0.233421 1 N pz + 3 0.195178 1 N px 8 -0.177919 1 N py - Vector 7 Occ=0.000000E+00 E=-1.543678E-01 - MO Center= -7.8E-01, 3.3E+00, 1.9E+00, r^2= 2.4E+00 + Vector 6 Occ=0.000000D+00 E=-2.309028D-01 + MO Center= -1.2D-01, 3.1D+00, 1.7D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.434780 4 H s 17 -0.911921 2 H s - 7 0.745834 1 N px 19 -0.503245 3 H s - 9 0.462265 1 N pz 3 0.382068 1 N px - 5 0.236811 1 N pz 20 0.228742 4 H s - 8 -0.186660 1 N py + 6 -1.648734 1 N s 23 0.766121 5 H s + 21 0.642059 4 H s 17 0.639250 2 H s + 19 0.638622 3 H s 2 -0.309564 1 N s - Vector 8 Occ=0.000000E+00 E=-1.537141E-01 - MO Center= 2.1E-01, 3.5E+00, 2.2E+00, r^2= 2.4E+00 + Vector 7 Occ=0.000000D+00 E=-1.638747D-01 + MO Center= 3.2D-02, 2.8D+00, 1.3D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.350476 3 H s 17 1.129276 2 H s - 8 0.699046 1 N py 7 0.413808 1 N px - 9 -0.385320 1 N pz 4 0.357333 1 N py - 21 0.243417 4 H s 18 -0.213457 3 H s - 3 0.211460 1 N px 5 -0.196936 1 N pz + 23 -1.393335 5 H s 9 -0.638379 1 N pz + 21 0.584518 4 H s 17 0.557479 2 H s + 19 0.532462 3 H s 8 -0.499203 1 N py + 5 -0.339597 1 N pz 7 0.308274 1 N px + 4 -0.265628 1 N py 22 -0.249037 5 H s - Vector 9 Occ=0.000000E+00 E=-1.452015E-01 - MO Center= 1.3E-01, 2.7E+00, 1.2E+00, r^2= 2.2E+00 + Vector 8 Occ=0.000000D+00 E=-1.527712D-01 + MO Center= -7.6D-01, 3.3D+00, 1.9D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -1.640405 5 H s 9 -0.679736 1 N pz - 8 -0.543845 1 N py 19 0.517822 3 H s - 17 0.478561 2 H s 21 0.448721 4 H s - 5 -0.337931 1 N pz 7 0.284523 1 N px - 4 -0.270425 1 N py 22 -0.236076 5 H s + 21 -1.419859 4 H s 17 0.909842 2 H s + 7 -0.741567 1 N px 19 0.544830 3 H s + 9 -0.479327 1 N pz 3 -0.380524 1 N px + 5 -0.245965 1 N pz 20 -0.225167 4 H s + 8 0.155259 1 N py - Vector 10 Occ=0.000000E+00 E= 2.910697E-01 - MO Center= -2.2E-01, 3.3E+00, 1.9E+00, r^2= 1.6E+00 + Vector 9 Occ=0.000000D+00 E=-1.521842D-01 + MO Center= 2.2D-01, 3.5D+00, 2.2D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.999266 1 N pz 8 0.745845 1 N py - 22 0.702356 5 H s 7 -0.465780 1 N px - 5 -0.379730 1 N pz 4 -0.282323 1 N py - 16 -0.254005 2 H s 20 -0.244642 4 H s - 14 0.235496 1 N dyz 18 -0.219129 3 H s + 19 -1.355859 3 H s 17 1.128906 2 H s + 8 0.717909 1 N py 7 0.391097 1 N px + 9 -0.372411 1 N pz 4 0.367675 1 N py + 18 -0.213442 3 H s 21 0.202837 4 H s + 3 0.200237 1 N px 5 -0.190708 1 N pz - Vector 11 Occ=0.000000E+00 E= 2.970570E-01 - MO Center= -1.7E-02, 3.1E+00, 1.8E+00, r^2= 1.6E+00 + Vector 10 Occ=0.000000D+00 E= 2.988320D-01 + MO Center= -9.9D-03, 3.1D+00, 1.7D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.140288 1 N px 20 0.667316 4 H s - 9 0.613728 1 N pz 3 -0.450397 1 N px - 16 -0.351315 2 H s 18 -0.323706 3 H s - 5 -0.241801 1 N pz 11 -0.178453 1 N dxy + 7 1.144761 1 N px 20 0.670233 4 H s + 9 0.608383 1 N pz 3 -0.452785 1 N px + 16 -0.354407 2 H s 18 -0.312177 3 H s + 5 -0.239891 1 N pz 11 -0.172769 1 N dxy - Vector 12 Occ=0.000000E+00 E= 2.972553E-01 - MO Center= -2.4E-01, 3.1E+00, 1.6E+00, r^2= 1.6E+00 + Vector 11 Occ=0.000000D+00 E= 2.990308D-01 + MO Center= -2.4D-01, 3.1D+00, 1.6D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.077963 1 N py 9 -0.600597 1 N pz - 18 -0.595578 3 H s 16 0.564113 2 H s - 4 -0.422968 1 N py 7 0.422862 1 N px - 5 0.237149 1 N pz 11 -0.174146 1 N dxy - 3 -0.166370 1 N px 14 -0.154127 1 N dyz + 8 -1.031260 1 N py 9 0.655394 1 N pz + 18 0.583828 3 H s 16 -0.574273 2 H s + 7 -0.465722 1 N px 4 0.405024 1 N py + 5 -0.259336 1 N pz 3 0.183772 1 N px + 11 0.168871 1 N dxy 14 0.167249 1 N dyz - Vector 13 Occ=0.000000E+00 E= 5.288725E-01 - MO Center= -6.5E-01, 3.3E+00, 1.8E+00, r^2= 2.1E+00 + Vector 12 Occ=0.000000D+00 E= 3.050400D-01 + MO Center= -2.1D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.648712 4 H s 7 -1.159007 1 N px - 17 1.017558 2 H s 3 0.728182 1 N px - 9 -0.704575 1 N pz 20 0.620163 4 H s - 19 0.559951 3 H s 5 0.442818 1 N pz - 16 -0.376462 2 H s 8 0.292931 1 N py + 9 0.913801 1 N pz 8 0.767350 1 N py + 22 0.714848 5 H s 7 -0.394573 1 N px + 5 -0.381403 1 N pz 4 -0.318645 1 N py + 18 -0.259918 3 H s 14 0.242084 1 N dyz + 20 -0.230816 4 H s 16 -0.221546 2 H s - Vector 14 Occ=0.000000E+00 E= 5.296314E-01 - MO Center= 1.1E-01, 3.4E+00, 2.1E+00, r^2= 2.1E+00 + Vector 13 Occ=0.000000D+00 E= 5.133942D-01 + MO Center= 1.1D-01, 2.7D+00, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.522449 3 H s 17 1.293866 2 H s - 8 1.077424 1 N py 4 -0.677367 1 N py - 7 0.636760 1 N px 9 -0.599882 1 N pz - 18 0.567139 3 H s 16 -0.486192 2 H s - 3 -0.400261 1 N px 5 0.377034 1 N pz + 23 -1.806828 5 H s 9 -0.997768 1 N pz + 8 -0.783175 1 N py 22 0.752965 5 H s + 5 0.619813 1 N pz 4 0.486600 1 N py + 7 0.465720 1 N px 21 0.449906 4 H s + 17 0.436493 2 H s 19 0.423242 3 H s - Vector 15 Occ=0.000000E+00 E= 5.392801E-01 - MO Center= -4.1E-02, 3.0E+00, 1.6E+00, r^2= 2.2E+00 + Vector 14 Occ=0.000000D+00 E= 5.299315D-01 + MO Center= -6.3D-01, 3.3D+00, 1.8D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -1.592778 5 H s 9 -1.012731 1 N pz - 8 -0.807755 1 N py 19 0.759663 3 H s - 17 0.710171 2 H s 21 0.653705 4 H s - 5 0.638723 1 N pz 22 0.510435 5 H s - 4 0.509347 1 N py 7 0.406835 1 N px + 21 -1.632369 4 H s 7 -1.152279 1 N px + 17 1.007243 2 H s 3 0.726274 1 N px + 9 -0.722521 1 N pz 20 0.617994 4 H s + 19 0.611115 3 H s 5 0.455259 1 N pz + 16 -0.374897 2 H s 8 0.241822 1 N py + + Vector 15 Occ=0.000000D+00 E= 5.306073D-01 + MO Center= 1.2D-01, 3.4D+00, 2.1D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.523103 3 H s 17 1.297045 2 H s + 8 1.098965 1 N py 4 -0.692902 1 N py + 7 0.597943 1 N px 9 -0.586108 1 N pz + 18 0.571511 3 H s 16 -0.489956 2 H s + 3 -0.377060 1 N px 5 0.369623 1 N pz center of mass -------------- - x = -0.30093038 y = 6.03991509 z = 3.33499702 + x = -0.04205293 y = 5.58763513 z = 2.76173484 moments of inertia (a.u.) ------------------ - 9.910497036505 -0.041321587651 -0.052219877291 - -0.041321587651 9.949213235069 0.087964772381 - -0.052219877291 0.087964772381 10.000177530607 + 34.368036683491 5.328124702295 6.755464525804 + 5.328124702295 28.106056538787 -11.798348773021 + 6.755464525804 -11.798348773021 22.464112179865 Multipole analysis of the density --------------------------------- @@ -13030,16 +11009,16 @@ QM/MM of Lys monomer - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 - 1 1 0 0 -0.307656 1.505078 1.505078 -3.317813 - 1 0 1 0 6.045724 -30.199246 -30.199246 66.444215 - 1 0 0 1 3.343162 -16.674755 -16.674755 36.692673 + 1 1 0 0 -0.289157 1.471220 1.471220 -3.231596 + 1 0 1 0 6.013500 -30.138759 -30.138759 66.291017 + 1 0 0 1 3.302312 -16.598681 -16.598681 36.499674 - 2 2 0 0 -3.158137 -4.569657 -4.569657 5.981177 - 2 1 1 0 -1.839244 9.080303 9.080303 -19.999849 - 2 1 0 1 -1.003288 5.006051 5.006051 -11.015391 - 2 0 2 0 33.280991 -186.504793 -186.504793 406.290577 - 2 0 1 1 20.169356 -100.690579 -100.690579 221.550514 - 2 0 0 2 7.881163 -59.702986 -59.702986 127.287135 + 2 2 0 0 -3.193221 -4.587728 -4.587728 5.982234 + 2 1 1 0 -1.756252 8.879162 8.879162 -19.514576 + 2 1 0 1 -0.978200 4.897707 4.897707 -10.773615 + 2 0 2 0 32.913429 -185.838169 -185.838169 404.589768 + 2 0 1 1 19.900736 -100.077389 -100.077389 220.055515 + 2 0 0 2 7.671154 -59.282456 -59.282456 126.236066 Parallel integral file used 1 records with 0 large values @@ -13063,112 +11042,73 @@ QM/MM of Lys monomer atom coordinates gradient x y z x y z - 1 N -0.299831 6.039168 3.333879 0.008164 -0.011279 -0.014506 - 2 H -0.202211 5.069438 5.005941 -0.000503 0.005531 -0.011068 - 3 H 0.790792 7.633231 3.438358 -0.006975 -0.010682 -0.001216 - 4 H -2.139098 6.531811 2.976230 0.010925 -0.003362 0.001515 - 5 H_L 0.331522 4.935557 1.934989 -0.011610 0.019792 0.025276 + 1 N -0.294984 6.030356 3.322858 -0.006298 0.013643 0.017212 + 2 H -0.198065 5.061499 4.997739 -0.000754 0.005684 -0.009811 + 3 H 0.795678 7.627016 3.429274 -0.006788 -0.009487 -0.000531 + 4 H -2.136030 6.524793 2.966781 0.010007 -0.002682 0.002034 + 5 H_L 0.371707 4.865216 1.845871 0.003833 -0.007158 -0.008905 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.19 | + | CPU | 0.00 | 0.11 | ---------------------------------------- - | WALL | 0.00 | 0.19 | + | WALL | 0.00 | 0.11 | ---------------------------------------- - in qmmm_link_forces - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - forces on link bond 1 5 - -0.0114706173 0.0198837986 0.0252662394 + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system + in mm_get_solute_force + out mm_get_solute_force ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -56.402045 (-.148084E+06 kjoule/mol) - quantum energy adjusted -0.402045 (-.105557E+04 kjoule/mol) - classical energy 0.060100 (0.157792E+03 kjoule/mol) - total qmmm energy -0.341946 (-.897779E+03 kjoule/mol) + quantum energy -56.403141483 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403141483 (-.105845E+04 kjoule/mol) + classical energy 0.060157553 (0.157944E+03 kjoule/mol) + total qmmm energy -0.342983930 (-.900504E+03 kjoule/mol) ------------------------------------------------------------------------ + in mm_write_restart + out mm_write_restart Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -0.34194577 -2.1E-04 0.00192 0.00110 0.00689 0.01037 154.2 +@ 3 -0.34298393 -3.1D-04 0.00267 0.00161 0.00758 0.01652 49.8 - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.15829894 3.19553344 1.76323980 - 2 H 1.0000 -0.10488234 2.68270762 2.64810740 - 3 H 1.0000 0.42014273 4.03974956 1.81747393 - 4 H 1.0000 -1.13047173 3.45597487 1.57394961 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 11.7964793156 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -3.6345174557 61.5052256920 34.7373391236 - - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces + in task_qmmm_energy + in task_qmmm_energy_sp + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.49606589 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.158 3.196 1.763 7.00 -ATOM 2 H -0.105 2.683 2.648 1.00 -ATOM 3 H 0.420 4.040 1.817 1.00 -ATOM 4 H -1.130 3.456 1.574 1.00 -ATOM 5 H_L 0.176 2.611 1.023 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished + qmmm_energy_gradient doing energy + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + number of active qm atoms 0 + NWChem DFT Module ----------------- @@ -13192,9 +11132,9 @@ ATOM 5 H_L 0.176 2.611 1.023 1.00 Maximum number of iterations: 100 AO basis - number of functions: 23 number of shells: 14 - Convergence on energy requested: 1.00E-06 - Convergence on density requested: 1.00E-05 - Convergence on gradient requested: 5.00E-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -13220,7 +11160,7 @@ ATOM 5 H_L 0.176 2.611 1.023 1.00 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -13232,197 +11172,204 @@ ATOM 5 H_L 0.176 2.611 1.023 1.00 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00E-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-08 - Spatial weight screening/radius(au): 1.51E+01 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : QM/MM of Lys monomer - Time prior to 1st pass: 146.7 + Time after variat. SCF: 39.7 + Time prior to 1st pass: 39.7 - #quartets = 5.565E+03 #integrals = 3.621E+04 #direct = 0.0% #cached =100.0% + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% Integral file = ./lys.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 35198 + Max. records in memory = 3 Max. records in file = ****** No. of bits per label = 8 No. of bits per value = 64 Grid_pts file = ./lys.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 37 Max. recs in file = 187715 + Max. records in memory = 37 Max. recs in file = 47642792 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.10 32097731 - Stack Space remaining (MW): 32.76 32763015 + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.4020448139 -7.29E+01 8.32E-05 4.25E-06 148.6 - d= 0,ls=0.0,diis 2 -56.4020456363 -8.22E-07 1.13E-05 1.53E-07 149.1 - d= 0,ls=0.0,diis 3 -56.4020456501 -1.38E-08 4.24E-06 2.55E-08 149.7 + d= 0,ls=0.0,diis 1 -56.4031007517 -7.26D+01 1.76D-04 1.45D-05 40.3 + d= 0,ls=0.0,diis 2 -56.4031005675 1.84D-07 9.35D-05 2.26D-05 40.5 + d= 0,ls=0.0,diis 3 -56.4031027741 -2.21D-06 1.30D-05 4.97D-07 40.6 + d= 0,ls=0.0,diis 4 -56.4031028233 -4.92D-08 1.66D-06 4.18D-09 40.8 - Total DFT energy = -56.402045650093 - One electron energy = -105.050222925154 - Coulomb energy = 39.804666078945 - Exchange-Corr. energy = -7.617453699413 - Nuclear repulsion energy = 16.460964895529 + Total DFT energy = -56.403102823310 + One electron energy = -104.686081170770 + Coulomb energy = 39.633503634018 + Exchange-Corr. energy = -7.596689789215 + Nuclear repulsion energy = 16.246164502657 - Numeric. integr. density = 9.999998879226 + Numeric. integr. density = 9.999999786004 - Total iterative time = 3.0s + Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 2 Occ=2.000000E+00 E=-1.164922E+00 - MO Center= -1.6E-01, 3.2E+00, 1.8E+00, r^2= 7.0E-01 + Vector 1 Occ=2.000000D+00 E=-1.424181D+01 + MO Center= -1.6D-01, 3.2D+00, 1.8D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.452678 1 N s 2 -0.433873 1 N s - 1 0.208420 1 N s + 1 -0.989773 1 N s - Vector 3 Occ=2.000000E+00 E=-7.781968E-01 - MO Center= -8.2E-02, 3.1E+00, 1.6E+00, r^2= 8.6E-01 + Vector 2 Occ=2.000000D+00 E=-1.156965D+00 + MO Center= -1.6D-01, 3.2D+00, 1.8D+00, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.390145 1 N pz 4 0.325364 1 N py - 22 -0.273448 5 H s 9 0.225004 1 N pz - 8 0.187842 1 N py 3 -0.162343 1 N px + 6 -0.459618 1 N s 2 -0.433159 1 N s + 1 0.208353 1 N s - Vector 4 Occ=2.000000E+00 E=-7.746381E-01 - MO Center= -1.9E-01, 3.1E+00, 1.9E+00, r^2= 8.8E-01 + Vector 3 Occ=2.000000D+00 E=-7.718603D-01 + MO Center= -1.1D-01, 3.2D+00, 1.9D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.366073 1 N py 5 -0.360977 1 N pz - 16 -0.257876 2 H s 8 0.214793 1 N py - 9 -0.211647 1 N pz + 4 0.421385 1 N py 5 -0.322343 1 N pz + 16 -0.251878 2 H s 8 0.246804 1 N py + 9 -0.188635 1 N pz 18 0.168634 3 H s - Vector 5 Occ=2.000000E+00 E=-7.744514E-01 - MO Center= -2.0E-01, 3.4E+00, 1.7E+00, r^2= 8.8E-01 + Vector 4 Occ=2.000000D+00 E=-7.716983D-01 + MO Center= -2.7D-01, 3.3D+00, 1.7D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 -0.488127 1 N px 7 -0.286294 1 N px - 18 -0.230010 3 H s 20 0.213722 4 H s - 4 -0.207259 1 N py + 3 0.495892 1 N px 7 0.290316 1 N px + 20 -0.240794 4 H s 18 0.197886 3 H s - Vector 6 Occ=0.000000E+00 E=-2.263373E-01 - MO Center= -1.8E-01, 3.2E+00, 1.8E+00, r^2= 3.1E+00 + Vector 5 Occ=2.000000D+00 E=-7.653620D-01 + MO Center= -7.8D-02, 3.0D+00, 1.6D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -1.692011 1 N s 19 0.706999 3 H s - 17 0.704117 2 H s 21 0.703730 4 H s - 23 0.620629 5 H s 2 -0.308445 1 N s + 5 0.393043 1 N pz 4 0.298744 1 N py + 22 -0.272002 5 H s 9 0.234766 1 N pz + 3 -0.188032 1 N px 8 0.178591 1 N py - Vector 7 Occ=0.000000E+00 E=-1.541363E-01 - MO Center= -3.0E-03, 3.8E+00, 1.8E+00, r^2= 2.4E+00 + Vector 6 Occ=0.000000D+00 E=-2.305157D-01 + MO Center= -1.2D-01, 3.1D+00, 1.7D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.434530 3 H s 21 -0.882616 4 H s - 7 -0.708643 1 N px 17 -0.558781 2 H s - 8 -0.541103 1 N py 3 -0.362654 1 N px - 4 -0.276966 1 N py 18 0.228087 3 H s + 6 -1.652264 1 N s 23 0.765476 5 H s + 19 0.643035 3 H s 17 0.640890 2 H s + 21 0.640696 4 H s 2 -0.309455 1 N s - Vector 8 Occ=0.000000E+00 E=-1.538992E-01 - MO Center= -5.6E-01, 3.0E+00, 2.2E+00, r^2= 2.4E+00 + Vector 7 Occ=0.000000D+00 E=-1.633725D-01 + MO Center= 4.9D-02, 2.8D+00, 1.3D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.339051 2 H s 21 -1.151942 4 H s - 9 -0.595044 1 N pz 8 0.488786 1 N py - 7 -0.462874 1 N px 5 -0.304361 1 N pz - 4 0.250044 1 N py 3 -0.236795 1 N px - 16 0.212242 2 H s 19 -0.186909 3 H s + 23 -1.398878 5 H s 9 -0.642772 1 N pz + 21 0.561686 4 H s 17 0.559919 2 H s + 19 0.553673 3 H s 8 -0.505132 1 N py + 5 -0.341193 1 N pz 7 0.293302 1 N px + 4 -0.268217 1 N py 22 -0.248862 5 H s - Vector 9 Occ=0.000000E+00 E=-1.452564E-01 - MO Center= 1.2E-01, 2.7E+00, 1.2E+00, r^2= 2.2E+00 + Vector 8 Occ=0.000000D+00 E=-1.521552D-01 + MO Center= -1.4D-01, 3.8D+00, 1.8D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -1.641060 5 H s 9 -0.677251 1 N pz - 8 -0.534847 1 N py 19 0.482887 3 H s - 17 0.480879 2 H s 21 0.480646 4 H s - 5 -0.336764 1 N pz 7 0.305775 1 N px - 4 -0.266030 1 N py 22 -0.236247 5 H s + 19 1.390990 3 H s 21 -1.055109 4 H s + 7 -0.772992 1 N px 8 -0.458213 1 N py + 3 -0.395548 1 N px 17 -0.333662 2 H s + 4 -0.234487 1 N py 18 0.219236 3 H s + 20 -0.165995 4 H s - Vector 10 Occ=0.000000E+00 E= 2.909196E-01 - MO Center= -2.2E-01, 3.3E+00, 1.9E+00, r^2= 1.6E+00 + Vector 9 Occ=0.000000D+00 E=-1.520041D-01 + MO Center= -4.2D-01, 3.0D+00, 2.3D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.994567 1 N pz 8 0.733385 1 N py - 22 0.701348 5 H s 7 -0.491369 1 N px - 5 -0.378301 1 N pz 4 -0.277822 1 N py - 20 -0.256937 4 H s 16 -0.255283 2 H s - 14 0.236084 1 N dyz 18 -0.206268 3 H s + 17 -1.413166 2 H s 21 0.996313 4 H s + 9 0.604446 1 N pz 8 -0.570105 1 N py + 19 0.416459 3 H s 7 0.343005 1 N px + 5 0.309203 1 N pz 4 -0.291673 1 N py + 16 -0.222203 2 H s 3 0.175520 1 N px - Vector 11 Occ=0.000000E+00 E= 2.971309E-01 - MO Center= -2.0E-02, 3.1E+00, 1.8E+00, r^2= 1.6E+00 + Vector 10 Occ=0.000000D+00 E= 2.984089D-01 + MO Center= -1.1D-02, 3.1D+00, 1.8D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.140415 1 N px 20 0.663068 4 H s - 9 0.623336 1 N pz 3 -0.449518 1 N px - 16 -0.347225 2 H s 18 -0.336075 3 H s - 5 -0.244768 1 N pz 11 -0.182793 1 N dxy + 7 1.187551 1 N px 20 0.674767 4 H s + 9 0.541056 1 N pz 3 -0.467866 1 N px + 18 -0.350645 3 H s 16 -0.305287 2 H s + 5 -0.211935 1 N pz 11 -0.182733 1 N dxy - Vector 12 Occ=0.000000E+00 E= 2.973660E-01 - MO Center= -2.4E-01, 3.1E+00, 1.6E+00, r^2= 1.6E+00 + Vector 11 Occ=0.000000D+00 E= 2.986343D-01 + MO Center= -2.3D-01, 3.2D+00, 1.6D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.086667 1 N py 9 -0.598282 1 N pz - 18 -0.593292 3 H s 16 0.566320 2 H s - 4 -0.427130 1 N py 7 0.397789 1 N px - 5 0.236320 1 N pz 11 -0.173215 1 N dxy - 3 -0.157391 1 N px 14 -0.151715 1 N dyz + 8 -1.026604 1 N py 9 0.715034 1 N pz + 16 -0.602865 2 H s 18 0.554218 3 H s + 4 0.402658 1 N py 7 -0.381194 1 N px + 5 -0.282474 1 N pz 14 0.174371 1 N dyz + 11 0.153667 1 N dxy 3 0.150789 1 N px - Vector 13 Occ=0.000000E+00 E= 5.291102E-01 - MO Center= 1.1E-02, 3.7E+00, 1.9E+00, r^2= 2.1E+00 + Vector 12 Occ=0.000000D+00 E= 3.043746D-01 + MO Center= -2.1D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.653034 3 H s 7 1.037642 1 N px - 21 0.897205 4 H s 8 0.895052 1 N py - 17 0.728783 2 H s 3 -0.652095 1 N px - 18 0.620977 3 H s 4 -0.562383 1 N py - 20 -0.332623 4 H s 16 -0.269813 2 H s + 9 0.914020 1 N pz 8 0.782535 1 N py + 22 0.713552 5 H s 5 -0.380594 1 N pz + 7 -0.368200 1 N px 4 -0.323926 1 N py + 18 -0.274757 3 H s 14 0.239925 1 N dyz + 20 -0.219136 4 H s 16 -0.218550 2 H s - Vector 14 Occ=0.000000E+00 E= 5.294240E-01 - MO Center= -5.0E-01, 3.1E+00, 2.1E+00, r^2= 2.1E+00 + Vector 13 Occ=0.000000D+00 E= 5.141945D-01 + MO Center= 1.1D-01, 2.7D+00, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -1.472834 2 H s 21 1.375694 4 H s - 9 0.905301 1 N pz 7 0.790312 1 N px - 8 -0.694300 1 N py 5 -0.569026 1 N pz - 16 0.550968 2 H s 20 -0.514167 4 H s - 3 -0.496763 1 N px 4 0.436409 1 N py + 23 -1.807632 5 H s 9 -1.001040 1 N pz + 8 -0.787923 1 N py 22 0.751065 5 H s + 5 0.622249 1 N pz 4 0.489865 1 N py + 7 0.455510 1 N px 21 0.442556 4 H s + 17 0.441249 2 H s 19 0.437255 3 H s - Vector 15 Occ=0.000000E+00 E= 5.392154E-01 - MO Center= -7.4E-02, 3.0E+00, 1.6E+00, r^2= 2.2E+00 + Vector 14 Occ=0.000000D+00 E= 5.307802D-01 + MO Center= -5.3D-02, 3.7D+00, 1.8D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -1.593347 5 H s 9 -1.006759 1 N pz - 8 -0.783466 1 N py 21 0.717908 4 H s - 17 0.716141 2 H s 19 0.692038 3 H s - 5 0.634772 1 N pz 22 0.509712 5 H s - 4 0.493847 1 N py 7 0.464799 1 N px + 19 1.627003 3 H s 7 -1.113300 1 N px + 21 -1.040782 4 H s 8 -0.808852 1 N py + 3 0.701922 1 N px 18 -0.613920 3 H s + 17 -0.574036 2 H s 4 0.510002 1 N py + 20 0.389215 4 H s 11 -0.215235 1 N dxy + + Vector 15 Occ=0.000000D+00 E= 5.309805D-01 + MO Center= -4.4D-01, 3.0D+00, 2.1D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.539981 2 H s 21 1.271672 4 H s + 9 0.920491 1 N pz 8 -0.780686 1 N py + 7 0.673546 1 N px 5 -0.580455 1 N pz + 16 0.578929 2 H s 4 0.492300 1 N py + 20 -0.478261 4 H s 3 -0.424740 1 N px center of mass -------------- - x = -0.29980050 y = 6.03948629 z = 3.33306556 + x = -0.04045559 y = 5.58654750 z = 2.75910210 moments of inertia (a.u.) ------------------ - 9.912888050944 -0.045243001093 -0.055476762232 - -0.045243001093 9.946503331186 0.089680368177 - -0.055476762232 0.089680368177 10.001658757304 + 34.277086315698 5.306342215330 6.723339069232 + 5.306342215330 28.012092497820 -11.765119755403 + 6.723339069232 -11.765119755403 22.409487676444 Multipole analysis of the density --------------------------------- @@ -13431,32 +11378,38 @@ QM/MM of Lys monomer - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 - 1 1 0 0 -0.304138 1.499105 1.499105 -3.302348 - 1 0 1 0 6.045684 -30.197103 -30.197103 66.439890 - 1 0 0 1 3.340826 -16.664983 -16.664983 36.670791 + 1 1 0 0 -0.285205 1.459811 1.459811 -3.204827 + 1 0 1 0 6.012424 -30.131356 -30.131356 66.275137 + 1 0 0 1 3.298774 -16.580606 -16.580606 36.459987 - 2 2 0 0 -3.160856 -4.565469 -4.565469 5.970083 - 2 1 1 0 -1.816419 9.042416 9.042416 -19.901251 - 2 1 0 1 -0.988855 4.982578 4.982578 -10.954011 - 2 0 2 0 33.281598 -186.479997 -186.479997 406.241592 - 2 0 1 1 20.153942 -100.624139 -100.624139 221.402220 - 2 0 0 2 7.864921 -59.637693 -59.637693 127.140306 + 2 2 0 0 -3.197524 -4.575301 -4.575301 5.953077 + 2 1 1 0 -1.730600 8.807128 8.807128 -19.344856 + 2 1 0 1 -0.962012 4.853789 4.853789 -10.669590 + 2 0 2 0 32.899894 -185.744573 -185.744573 404.389041 + 2 0 1 1 19.874468 -99.943350 -99.943350 219.761167 + 2 0 0 2 7.645305 -59.156956 -59.156956 125.959217 Parallel integral file used 1 records with 0 large values + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -56.402046 (-.148084E+06 kjoule/mol) - quantum energy adjusted -0.402046 (-.105557E+04 kjoule/mol) - classical energy 0.060074 (0.157725E+03 kjoule/mol) - total qmmm energy -0.341971 (-.897846E+03 kjoule/mol) + quantum energy -56.403102823 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403102823 (-.105835E+04 kjoule/mol) + classical energy 0.060061985 (0.157693E+03 kjoule/mol) + total qmmm energy -0.343040839 (-.900654E+03 kjoule/mol) ------------------------------------------------------------------------ + in mm_write_restart + out mm_write_restart Line search: - step= 1.00 grad=-2.9E-05 hess= 3.3E-06 energy= -0.341971 mode=restrict - new step= 4.00 predicted energy= -0.342009 + step= 1.00 grad=-6.6D-05 hess= 9.0D-06 energy= -0.343041 mode=downhill + new step= 3.66 predicted energy= -0.343105 -------- Step 4 @@ -13470,10 +11423,10 @@ QM/MM of Lys monomer No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.15720426 3.19476253 1.76031992 - 2 H 1.0000 -0.09851291 2.68293673 2.64533933 - 3 H 1.0000 0.42516366 4.04100099 1.81139370 - 4 H 1.0000 -1.12600170 3.45444138 1.57093958 + 1 N 7.0000 -0.15239618 3.18815460 1.75142523 + 2 H 1.0000 -0.09563375 2.67884178 2.63473342 + 3 H 1.0000 0.42592293 4.03164627 1.80401782 + 4 H 1.0000 -1.11950310 3.44765685 1.56439028 Atomic Mass ----------- @@ -13482,90 +11435,50 @@ QM/MM of Lys monomer H 1.007825 - Effective nuclear repulsion energy (a.u.) 11.7949855935 + Effective nuclear repulsion energy (a.u.) 11.8317875036 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -3.5900651386 61.4949279591 34.6763056905 + -3.5073071424 61.3692806041 34.5122889410 - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in mm_get_solute_force_quant - in mm_get_solute_force_gen - out mm_get_solute_force_gen - out mm_get_solute_force_quant - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.49309128 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.157 3.195 1.760 7.00 -ATOM 2 H -0.099 2.683 2.645 1.00 -ATOM 3 H 0.425 4.041 1.811 1.00 -ATOM 4 H -1.126 3.454 1.571 1.00 -ATOM 5 H_L 0.177 2.610 1.021 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "full_geometry" - -------------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.15720426 3.19476253 1.76031992 - 2 H 1.0000 -0.09851291 2.68293673 2.64533933 - 3 H 1.0000 0.42516366 4.04100099 1.81139370 - 4 H 1.0000 -1.12600170 3.45444138 1.57093958 - 5 H_L 1.0000 0.17680362 2.60989371 1.02070009 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - H_L 1.007825 - - - Effective nuclear repulsion energy (a.u.) 16.4600497484 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -3.2559547345 66.4269119328 36.6051491723 + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 4 5 + i_ig 19 20 + 21 22 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 NWChem DFT Module ----------------- @@ -13590,9 +11503,9 @@ ATOM 5 H_L 0.177 2.610 1.021 1.00 Maximum number of iterations: 100 AO basis - number of functions: 23 number of shells: 14 - Convergence on energy requested: 1.00E-06 - Convergence on density requested: 1.00E-05 - Convergence on gradient requested: 5.00E-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -13618,7 +11531,7 @@ ATOM 5 H_L 0.177 2.610 1.021 1.00 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -13630,200 +11543,206 @@ ATOM 5 H_L 0.177 2.610 1.021 1.00 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00E-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-08 - Spatial weight screening/radius(au): 1.51E+01 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : QM/MM of Lys monomer - Time prior to 1st pass: 149.8 + Time after variat. SCF: 40.9 + Time prior to 1st pass: 40.9 - #quartets = 5.565E+03 #integrals = 3.621E+04 #direct = 0.0% #cached =100.0% + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% Integral file = ./lys.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 35198 + Max. records in memory = 3 Max. records in file = ****** No. of bits per label = 8 No. of bits per value = 64 Grid_pts file = ./lys.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 37 Max. recs in file = 187715 + Max. records in memory = 37 Max. recs in file = 47644231 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.10 32097685 - Stack Space remaining (MW): 32.76 32763015 + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.4020098356 -7.29E+01 2.50E-04 3.83E-05 151.7 - d= 0,ls=0.0,diis 2 -56.4020172392 -7.40E-06 3.34E-05 1.36E-06 152.3 - d= 0,ls=0.0,diis 3 -56.4020173675 -1.28E-07 1.08E-05 1.70E-07 152.9 - d= 0,ls=0.0,diis 4 -56.4020173851 -1.75E-08 3.05E-06 1.74E-08 153.4 + d= 0,ls=0.0,diis 1 -56.4029244537 -7.27D+01 4.68D-04 1.03D-04 41.4 + d= 0,ls=0.0,diis 2 -56.4029232961 1.16D-06 2.49D-04 1.60D-04 41.6 + d= 0,ls=0.0,diis 3 -56.4029388728 -1.56D-05 3.45D-05 3.51D-06 41.8 + d= 0,ls=0.0,diis 4 -56.4029392196 -3.47D-07 4.40D-06 2.93D-08 41.9 - Total DFT energy = -56.402017385063 - One electron energy = -105.048200075022 - Coulomb energy = 39.803441458274 - Exchange-Corr. energy = -7.617308516743 - Nuclear repulsion energy = 16.460049748428 + Total DFT energy = -56.402939219642 + One electron energy = -104.773762131342 + Coulomb energy = 39.674700942734 + Exchange-Corr. energy = -7.601686580327 + Nuclear repulsion energy = 16.297808549292 - Numeric. integr. density = 9.999998185176 + Numeric. integr. density = 9.999999317183 - Total iterative time = 3.6s + Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 2 Occ=2.000000E+00 E=-1.164908E+00 - MO Center= -1.5E-01, 3.2E+00, 1.8E+00, r^2= 7.0E-01 + Vector 1 Occ=2.000000D+00 E=-1.424141D+01 + MO Center= -1.5D-01, 3.2D+00, 1.8D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.452690 1 N s 2 0.433871 1 N s - 1 -0.208418 1 N s + 1 -0.989764 1 N s - Vector 3 Occ=2.000000E+00 E=-7.778630E-01 - MO Center= -1.1E-01, 3.1E+00, 1.6E+00, r^2= 8.6E-01 + Vector 2 Occ=2.000000D+00 E=-1.158879D+00 + MO Center= -1.6D-01, 3.2D+00, 1.8D+00, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.365428 1 N pz 4 0.314575 1 N py - 22 -0.272069 5 H s 3 -0.228138 1 N px - 9 0.210569 1 N pz 8 0.181586 1 N py + 6 -0.457978 1 N s 2 -0.433332 1 N s + 1 0.208369 1 N s - Vector 4 Occ=2.000000E+00 E=-7.756294E-01 - MO Center= -3.1E-01, 3.2E+00, 1.9E+00, r^2= 8.8E-01 + Vector 3 Occ=2.000000D+00 E=-7.739390D-01 + MO Center= -3.3D-01, 3.2D+00, 1.8D+00, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 -0.365084 1 N px 5 -0.356165 1 N pz - 20 0.230770 4 H s 7 -0.213825 1 N px - 9 -0.208367 1 N pz 16 -0.206948 2 H s + 3 -0.395500 1 N px 5 -0.305769 1 N pz + 20 0.245454 4 H s 7 -0.230668 1 N px + 16 -0.193357 2 H s 4 0.179380 1 N py + 9 -0.178423 1 N pz - Vector 5 Occ=2.000000E+00 E=-7.737266E-01 - MO Center= -4.7E-02, 3.3E+00, 1.8E+00, r^2= 8.8E-01 + Vector 4 Occ=2.000000D+00 E=-7.726602D-01 + MO Center= -4.6D-02, 3.3D+00, 1.8D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -0.402058 1 N py 3 -0.311772 1 N px - 18 -0.256715 3 H s 8 -0.236454 1 N py - 7 -0.183223 1 N px 16 0.161340 2 H s - 5 0.151802 1 N pz + 4 -0.395581 1 N py 3 -0.310741 1 N px + 18 -0.253545 3 H s 8 -0.231594 1 N py + 7 -0.181704 1 N px 5 0.169746 1 N pz + 16 0.168172 2 H s - Vector 6 Occ=0.000000E+00 E=-2.263935E-01 - MO Center= -1.6E-01, 3.2E+00, 1.8E+00, r^2= 3.1E+00 + Vector 5 Occ=2.000000D+00 E=-7.667715D-01 + MO Center= -6.8D-02, 3.0D+00, 1.6D+00, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.691291 1 N s 19 -0.721123 3 H s - 17 -0.703357 2 H s 21 -0.690798 4 H s - 23 -0.619196 5 H s 2 0.308422 1 N s + 5 -0.398064 1 N pz 4 -0.303927 1 N py + 22 0.272323 5 H s 9 -0.237043 1 N pz + 8 -0.181175 1 N py 3 0.170001 1 N px - Vector 7 Occ=0.000000E+00 E=-1.553054E-01 - MO Center= 2.0E-01, 3.6E+00, 2.1E+00, r^2= 2.4E+00 + Vector 6 Occ=0.000000D+00 E=-2.295007D-01 + MO Center= -1.0D-01, 3.1D+00, 1.7D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.423949 3 H s 17 0.940654 2 H s - 8 0.693427 1 N py 7 0.502732 1 N px - 21 0.446794 4 H s 4 0.356349 1 N py - 9 -0.259663 1 N pz 3 0.258159 1 N px - 18 -0.230105 3 H s + 6 -1.661493 1 N s 23 0.763573 5 H s + 19 0.654911 3 H s 17 0.645122 2 H s + 21 0.637018 4 H s 2 -0.309144 1 N s - Vector 8 Occ=0.000000E+00 E=-1.526872E-01 - MO Center= -7.3E-01, 3.2E+00, 2.0E+00, r^2= 2.4E+00 + Vector 7 Occ=0.000000D+00 E=-1.620725D-01 + MO Center= 9.2D-02, 2.8D+00, 1.3D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.357363 4 H s 17 -1.112806 2 H s - 7 0.649879 1 N px 9 0.569189 1 N pz - 3 0.331130 1 N px 19 -0.302778 3 H s - 5 0.290097 1 N pz 8 -0.258425 1 N py - 20 0.211256 4 H s 16 -0.175926 2 H s + 23 -1.411742 5 H s 9 -0.650510 1 N pz + 19 0.613888 3 H s 17 0.557892 2 H s + 8 -0.523666 1 N py 21 0.501011 4 H s + 5 -0.343362 1 N pz 4 -0.276536 1 N py + 7 0.252565 1 N px 22 -0.248013 5 H s - Vector 9 Occ=0.000000E+00 E=-1.453673E-01 - MO Center= 6.3E-02, 2.7E+00, 1.1E+00, r^2= 2.2E+00 + Vector 8 Occ=0.000000D+00 E=-1.518895D-01 + MO Center= 1.9D-01, 3.6D+00, 2.1D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.635467 5 H s 9 0.657793 1 N pz - 21 -0.590105 4 H s 8 0.515232 1 N py - 17 -0.464338 2 H s 19 -0.385844 3 H s - 7 -0.372763 1 N px 5 0.327226 1 N pz - 4 0.256468 1 N py 22 0.235695 5 H s + 19 -1.387632 3 H s 17 1.029136 2 H s + 8 0.664309 1 N py 7 0.505098 1 N px + 21 0.436147 4 H s 4 0.339176 1 N py + 9 -0.337063 1 N pz 3 0.257725 1 N px + 18 -0.218960 3 H s 5 -0.171969 1 N pz - Vector 10 Occ=0.000000E+00 E= 2.904246E-01 - MO Center= -2.1E-01, 3.3E+00, 1.9E+00, r^2= 1.6E+00 + Vector 9 Occ=0.000000D+00 E=-1.501129D-01 + MO Center= -7.8D-01, 3.2D+00, 1.9D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.979518 1 N pz 8 -0.699712 1 N py - 22 -0.696811 5 H s 7 0.557404 1 N px - 5 0.373761 1 N pz 20 0.288690 4 H s - 4 0.265481 1 N py 16 0.258185 2 H s - 14 -0.236895 1 N dyz 3 -0.212709 1 N px + 21 -1.428686 4 H s 17 1.036991 2 H s + 7 -0.700720 1 N px 9 -0.498644 1 N pz + 3 -0.355712 1 N px 19 0.319018 3 H s + 8 0.280002 1 N py 5 -0.253214 1 N pz + 20 -0.219833 4 H s 16 0.161237 2 H s - Vector 11 Occ=0.000000E+00 E= 2.973705E-01 - MO Center= -2.3E-02, 3.1E+00, 1.7E+00, r^2= 1.6E+00 + Vector 10 Occ=0.000000D+00 E= 2.972621D-01 + MO Center= -2.1D-02, 3.1D+00, 1.8D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -1.119663 1 N px 9 -0.677616 1 N pz - 20 -0.650928 4 H s 3 0.438540 1 N px - 16 0.364316 2 H s 18 0.338016 3 H s - 5 0.263892 1 N pz 11 0.185136 1 N dxy + 7 1.268667 1 N px 20 0.671558 4 H s + 3 -0.495354 1 N px 18 -0.431873 3 H s + 9 0.336148 1 N pz 11 -0.200318 1 N dxy + 16 -0.168246 2 H s - Vector 12 Occ=0.000000E+00 E= 2.976983E-01 - MO Center= -2.4E-01, 3.1E+00, 1.6E+00, r^2= 1.6E+00 + Vector 11 Occ=0.000000D+00 E= 2.975880D-01 + MO Center= -2.0D-01, 3.2D+00, 1.6D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -1.103661 1 N py 18 0.602780 3 H s - 9 0.562444 1 N pz 16 -0.554879 2 H s - 4 0.436106 1 N py 7 -0.385924 1 N px - 5 -0.222394 1 N pz 11 0.179543 1 N dxy - 3 0.155476 1 N px + 8 0.992555 1 N py 9 -0.842574 1 N pz + 16 0.657770 2 H s 18 -0.465224 3 H s + 4 -0.387537 1 N py 5 0.330804 1 N pz + 14 -0.186193 1 N dyz - Vector 13 Occ=0.000000E+00 E= 5.274864E-01 - MO Center= 1.7E-01, 3.6E+00, 1.9E+00, r^2= 2.0E+00 + Vector 12 Occ=0.000000D+00 E= 3.026503D-01 + MO Center= -2.2D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.696850 3 H s 8 1.093774 1 N py - 17 0.963773 2 H s 7 0.782366 1 N px - 4 -0.686015 1 N py 18 0.652365 3 H s - 3 -0.491323 1 N px 21 0.475667 4 H s - 16 -0.342645 2 H s 9 -0.334838 1 N pz + 9 -0.910639 1 N pz 8 -0.826399 1 N py + 22 -0.707536 5 H s 5 0.376722 1 N pz + 4 0.339364 1 N py 18 0.319321 3 H s + 7 0.285533 1 N px 14 -0.232700 1 N dyz + 16 0.207982 2 H s 20 0.182651 4 H s - Vector 14 Occ=0.000000E+00 E= 5.307735E-01 - MO Center= -5.1E-01, 3.1E+00, 2.0E+00, r^2= 2.2E+00 + Vector 13 Occ=0.000000D+00 E= 5.163221D-01 + MO Center= 1.1D-01, 2.7D+00, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.448861 4 H s 17 1.353089 2 H s - 7 -0.949956 1 N px 9 -0.928220 1 N pz - 3 0.597869 1 N px 5 0.583418 1 N pz - 20 0.526864 4 H s 16 -0.521777 2 H s - 8 0.399133 1 N py 19 0.348286 3 H s + 23 1.808799 5 H s 9 1.008352 1 N pz + 8 0.803447 1 N py 22 -0.745349 5 H s + 5 -0.627840 1 N pz 4 -0.500350 1 N py + 19 -0.480287 3 H s 17 -0.451379 2 H s + 7 -0.424995 1 N px 21 -0.420603 4 H s - Vector 15 Occ=0.000000E+00 E= 5.392541E-01 - MO Center= -1.8E-01, 3.0E+00, 1.5E+00, r^2= 2.2E+00 + Vector 14 Occ=0.000000D+00 E= 5.313516D-01 + MO Center= 1.4D-01, 3.5D+00, 2.0D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -1.582527 5 H s 9 -0.951813 1 N pz - 21 0.921186 4 H s 8 -0.731822 1 N py - 17 0.673248 2 H s 7 0.639839 1 N px - 5 0.599704 1 N pz 22 0.506552 5 H s - 19 0.502067 3 H s 4 0.460956 1 N py + 19 1.621860 3 H s 17 -1.100672 2 H s + 8 -1.033487 1 N py 7 -0.782403 1 N px + 4 0.651703 1 N py 18 -0.621339 3 H s + 3 0.493116 1 N px 9 0.481183 1 N pz + 21 -0.474088 4 H s 16 0.400513 2 H s + + Vector 15 Occ=0.000000D+00 E= 5.336183D-01 + MO Center= -5.8D-01, 3.2D+00, 1.9D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.559148 4 H s 17 1.228019 2 H s + 7 -1.049103 1 N px 9 -0.793801 1 N pz + 3 0.662347 1 N px 20 0.573686 4 H s + 5 0.501476 1 N pz 16 -0.472911 2 H s + 8 0.426832 1 N py 19 0.375452 3 H s center of mass -------------- - x = -0.29641087 y = 6.03819974 z = 3.32727136 + x = -0.03620329 y = 5.58365214 z = 2.75209348 moments of inertia (a.u.) ------------------ - 9.920134608718 -0.057052028834 -0.065201668872 - -0.057052028834 9.938631894164 0.094856592081 - -0.065201668872 0.094856592081 10.006356554993 + 34.035660136116 5.248483689429 6.638164711435 + 5.248483689429 27.762916337948 -11.676843230534 + 6.638164711435 -11.676843230534 22.264603063670 Multipole analysis of the density --------------------------------- @@ -13832,16 +11751,16 @@ QM/MM of Lys monomer - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 - 1 1 0 0 -0.293583 1.481186 1.481186 -3.255955 - 1 0 1 0 6.045575 -30.190668 -30.190668 66.426912 - 1 0 0 1 3.333835 -16.635657 -16.635657 36.605149 + 1 1 0 0 -0.274679 1.429443 1.429443 -3.133564 + 1 0 1 0 6.009559 -30.111652 -30.111652 66.232862 + 1 0 0 1 3.289352 -16.532491 -16.532491 36.354335 - 2 2 0 0 -3.168469 -4.552861 -4.552861 5.937253 - 2 1 1 0 -1.747950 8.928771 8.928771 -19.605491 - 2 1 0 1 -0.945662 4.912311 4.912311 -10.770284 - 2 0 2 0 33.283903 -186.405377 -186.405377 406.094657 - 2 0 1 1 20.107838 -100.424791 -100.424791 220.957419 - 2 0 0 2 7.816731 -59.441835 -59.441835 126.700400 + 2 2 0 0 -3.208752 -4.542524 -4.542524 5.876297 + 2 1 1 0 -1.662315 8.615561 8.615561 -18.893436 + 2 1 0 1 -0.919060 4.737304 4.737304 -10.393669 + 2 0 2 0 32.863873 -185.495546 -185.495546 403.854964 + 2 0 1 1 19.804545 -99.586803 -99.586803 218.978150 + 2 0 0 2 7.576638 -58.823551 -58.823551 125.223741 Parallel integral file used 1 records with 0 large values @@ -13865,112 +11784,73 @@ QM/MM of Lys monomer atom coordinates gradient x y z x y z - 1 N -0.297073 6.037226 3.326522 0.001416 -0.013569 -0.014809 - 2 H -0.186162 5.070015 4.998966 0.000001 0.005424 -0.011231 - 3 H 0.803443 7.636385 3.423038 -0.004455 -0.007491 -0.001030 - 4 H -2.127835 6.527948 2.968645 0.014554 -0.004274 0.001726 - 5 H_L 0.334110 4.931984 1.928843 -0.011515 0.019910 0.025344 + 1 N -0.287987 6.024739 3.309714 -0.011088 0.011948 0.016339 + 2 H -0.180722 5.062277 4.978924 -0.000573 0.007271 -0.012845 + 3 H 0.804878 7.618707 3.409099 -0.007014 -0.010150 -0.000543 + 4 H -2.115554 6.515127 2.956269 0.016173 -0.004302 0.002859 + 5 H_L 0.373743 4.863581 1.842046 0.002502 -0.004767 -0.005809 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.18 | + | CPU | 0.00 | 0.11 | ---------------------------------------- - | WALL | 0.00 | 0.19 | + | WALL | 0.00 | 0.11 | ---------------------------------------- - in qmmm_link_forces - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - forces on link bond 1 5 - -0.0114562168 0.0199767808 0.0253175441 + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system + in mm_get_solute_force + out mm_get_solute_force ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -56.402017 (-.148083E+06 kjoule/mol) - quantum energy adjusted -0.402017 (-.105550E+04 kjoule/mol) - classical energy 0.060006 (0.157547E+03 kjoule/mol) - total qmmm energy -0.342011 (-.897950E+03 kjoule/mol) + quantum energy -56.402939220 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.402939220 (-.105792E+04 kjoule/mol) + classical energy 0.059835441 (0.157098E+03 kjoule/mol) + total qmmm energy -0.343103779 (-.900819E+03 kjoule/mol) ------------------------------------------------------------------------ + in mm_write_restart + out mm_write_restart Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -0.34201102 -6.5E-05 0.00621 0.00238 0.00902 0.01605 163.0 +@ 4 -0.34310378 -1.2D-04 0.00395 0.00242 0.01321 0.02048 53.3 - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.14695733 3.19658802 1.75476537 - 2 H 1.0000 -0.08321077 2.68421090 2.63815136 - 3 H 1.0000 0.43450270 4.04050137 1.79612300 - 4 H 1.0000 -1.11809515 3.45143142 1.56342526 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 11.8022479858 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -3.3930115443 61.5148514470 34.5461889128 - - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces + in task_qmmm_energy + in task_qmmm_energy_sp + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.48666522 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.147 3.197 1.755 7.00 -ATOM 2 H -0.083 2.684 2.638 1.00 -ATOM 3 H 0.435 4.041 1.796 1.00 -ATOM 4 H -1.118 3.451 1.563 1.00 -ATOM 5 H_L 0.182 2.608 1.016 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished + qmmm_energy_gradient doing energy + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + number of active qm atoms 0 + NWChem DFT Module ----------------- @@ -13994,9 +11874,9 @@ ATOM 5 H_L 0.182 2.608 1.016 1.00 Maximum number of iterations: 100 AO basis - number of functions: 23 number of shells: 14 - Convergence on energy requested: 1.00E-06 - Convergence on density requested: 1.00E-05 - Convergence on gradient requested: 5.00E-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -14022,7 +11902,7 @@ ATOM 5 H_L 0.182 2.608 1.016 1.00 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -14034,200 +11914,206 @@ ATOM 5 H_L 0.182 2.608 1.016 1.00 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00E-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-08 - Spatial weight screening/radius(au): 1.51E+01 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : QM/MM of Lys monomer - Time prior to 1st pass: 155.0 + Time after variat. SCF: 42.6 + Time prior to 1st pass: 42.6 - #quartets = 5.565E+03 #integrals = 3.621E+04 #direct = 0.0% #cached =100.0% + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% Integral file = ./lys.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 35198 + Max. records in memory = 3 Max. records in file = ****** No. of bits per label = 8 No. of bits per value = 64 Grid_pts file = ./lys.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 37 Max. recs in file = 187715 + Max. records in memory = 37 Max. recs in file = 23821345 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.10 32097731 - Stack Space remaining (MW): 32.76 32763015 + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.4019258528 -7.29E+01 3.48E-04 8.06E-05 156.9 - d= 0,ls=0.0,diis 2 -56.4019402583 -1.44E-05 9.61E-05 7.17E-06 157.5 - d= 0,ls=0.0,diis 3 -56.4019404039 -1.46E-07 4.83E-05 6.32E-06 158.1 - d= 0,ls=0.0,diis 4 -56.4019410157 -6.12E-07 8.53E-06 1.73E-07 158.6 + d= 0,ls=0.0,diis 1 -56.4029468910 -7.27D+01 3.52D-04 8.80D-05 43.2 + d= 0,ls=0.0,diis 2 -56.4029601026 -1.32D-05 8.35D-05 7.54D-06 43.4 + d= 0,ls=0.0,diis 3 -56.4029608145 -7.12D-07 3.05D-05 1.41D-06 43.5 + d= 0,ls=0.0,diis 4 -56.4029609255 -1.11D-07 1.12D-05 3.81D-07 43.7 + d= 0,ls=0.0,diis 5 -56.4029609635 -3.80D-08 7.13D-07 6.67D-10 43.9 - Total DFT energy = -56.401941015709 - One electron energy = -105.064848834843 - Coulomb energy = 39.811860753625 - Exchange-Corr. energy = -7.618312909697 - Nuclear repulsion energy = 16.469359975206 + Total DFT energy = -56.402960963507 + One electron energy = -104.780457693597 + Coulomb energy = 39.677686809478 + Exchange-Corr. energy = -7.602049149363 + Nuclear repulsion energy = 16.301859069974 - Numeric. integr. density = 9.999999194610 + Numeric. integr. density = 9.999998713731 - Total iterative time = 3.6s + Total iterative time = 1.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 2 Occ=2.000000E+00 E=-1.165267E+00 - MO Center= -1.4E-01, 3.2E+00, 1.7E+00, r^2= 7.0E-01 + Vector 1 Occ=2.000000D+00 E=-1.424139D+01 + MO Center= -1.5D-01, 3.2D+00, 1.8D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.452348 1 N s 2 0.433881 1 N s - 1 -0.208410 1 N s + 1 0.989763 1 N s - Vector 3 Occ=2.000000E+00 E=-7.771328E-01 - MO Center= -4.3E-02, 3.1E+00, 1.6E+00, r^2= 8.6E-01 + Vector 2 Occ=2.000000D+00 E=-1.159023D+00 + MO Center= -1.5D-01, 3.2D+00, 1.8D+00, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -0.390690 1 N pz 4 -0.353221 1 N py - 22 0.268781 5 H s 9 -0.225298 1 N pz - 8 -0.204240 1 N py + 6 -0.457893 1 N s 2 -0.433351 1 N s + 1 0.208374 1 N s - Vector 4 Occ=2.000000E+00 E=-7.760223E-01 - MO Center= -3.1E-01, 3.2E+00, 1.9E+00, r^2= 8.8E-01 + Vector 3 Occ=2.000000D+00 E=-7.742329D-01 + MO Center= -3.4D-02, 3.3D+00, 1.9D+00, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 -0.343502 1 N px 5 -0.309918 1 N pz - 4 0.260880 1 N py 20 0.230464 4 H s - 16 -0.214829 2 H s 7 -0.200995 1 N px - 9 -0.181856 1 N pz 8 0.152642 1 N py + 4 -0.442724 1 N py 8 -0.258694 1 N py + 5 0.234372 1 N pz 18 -0.233083 3 H s + 16 0.212868 2 H s 3 -0.175885 1 N px - Vector 5 Occ=2.000000E+00 E=-7.748093E-01 - MO Center= -9.2E-02, 3.3E+00, 1.8E+00, r^2= 8.9E-01 + Vector 4 Occ=2.000000D+00 E=-7.734702D-01 + MO Center= -3.2D-01, 3.3D+00, 1.8D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.396643 1 N px 4 0.299971 1 N py - 18 0.237618 3 H s 7 0.232390 1 N px - 5 -0.186767 1 N pz 8 0.176758 1 N py + 3 -0.452503 1 N px 5 -0.275460 1 N pz + 7 -0.264506 1 N px 20 0.251579 4 H s + 9 -0.161211 1 N pz - Vector 6 Occ=0.000000E+00 E=-2.262328E-01 - MO Center= -1.6E-01, 3.2E+00, 1.8E+00, r^2= 3.1E+00 + Vector 5 Occ=2.000000D+00 E=-7.660717D-01 + MO Center= -8.3D-02, 3.0D+00, 1.6D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -1.693058 1 N s 19 0.713527 3 H s - 17 0.704082 2 H s 21 0.699340 4 H s - 23 0.619369 5 H s 2 -0.308427 1 N s + 5 -0.387452 1 N pz 4 -0.289900 1 N py + 22 0.271481 5 H s 9 -0.230502 1 N pz + 3 0.214460 1 N px 8 -0.172660 1 N py - Vector 7 Occ=0.000000E+00 E=-1.541206E-01 - MO Center= 1.7E-01, 3.7E+00, 2.0E+00, r^2= 2.4E+00 + Vector 6 Occ=0.000000D+00 E=-2.293477D-01 + MO Center= -1.2D-01, 3.1D+00, 1.7D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.438135 3 H s 17 -0.857521 2 H s - 8 -0.645541 1 N py 21 -0.587757 4 H s - 7 -0.575417 1 N px 4 -0.330307 1 N py - 3 -0.294135 1 N px 9 0.245045 1 N pz - 18 0.228953 3 H s + 6 1.663552 1 N s 23 -0.756908 5 H s + 21 -0.652846 4 H s 17 -0.647495 2 H s + 19 -0.646230 3 H s 2 0.309187 1 N s - Vector 8 Occ=0.000000E+00 E=-1.527941E-01 - MO Center= -7.0E-01, 3.1E+00, 2.1E+00, r^2= 2.4E+00 + Vector 7 Occ=0.000000D+00 E=-1.621160D-01 + MO Center= 2.6D-02, 2.8D+00, 1.3D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.330789 4 H s 17 1.176427 2 H s - 7 -0.620219 1 N px 9 -0.559404 1 N pz - 8 0.340843 1 N py 3 -0.316100 1 N px - 5 -0.285180 1 N pz 20 -0.207956 4 H s - 16 0.184726 2 H s 4 0.173702 1 N py + 23 1.418773 5 H s 9 0.636028 1 N pz + 21 -0.611741 4 H s 17 -0.549206 2 H s + 19 -0.497922 3 H s 8 0.497214 1 N py + 5 0.335796 1 N pz 7 -0.327784 1 N px + 4 0.262685 1 N py 22 0.248668 5 H s - Vector 9 Occ=0.000000E+00 E=-1.458447E-01 - MO Center= 1.1E-01, 2.7E+00, 1.1E+00, r^2= 2.2E+00 + Vector 8 Occ=0.000000D+00 E=-1.513581D-01 + MO Center= -7.3D-01, 3.3D+00, 1.9D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.640132 5 H s 9 0.671570 1 N pz - 8 0.533669 1 N py 21 -0.497952 4 H s - 17 -0.477185 2 H s 19 -0.464803 3 H s - 5 0.334528 1 N pz 7 -0.312326 1 N px - 4 0.266077 1 N py 22 0.237080 5 H s + 21 -1.423541 4 H s 17 0.878510 2 H s + 7 -0.757800 1 N px 19 0.622293 3 H s + 9 -0.476403 1 N pz 3 -0.386162 1 N px + 5 -0.242885 1 N pz 20 -0.222613 4 H s - Vector 10 Occ=0.000000E+00 E= 2.890774E-01 - MO Center= -2.0E-01, 3.3E+00, 1.9E+00, r^2= 1.6E+00 + Vector 9 Occ=0.000000D+00 E=-1.504133D-01 + MO Center= 2.3D-01, 3.5D+00, 2.2D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.974870 1 N pz 22 0.691751 5 H s - 8 0.682097 1 N py 7 -0.562625 1 N px - 5 -0.374168 1 N pz 20 -0.297944 4 H s - 16 -0.266250 2 H s 4 -0.259757 1 N py - 14 0.237871 1 N dyz 3 0.218042 1 N px + 19 1.349105 3 H s 17 -1.171368 2 H s + 8 -0.734776 1 N py 9 0.392060 1 N pz + 4 -0.373251 1 N py 7 -0.353414 1 N px + 18 0.208525 3 H s 5 0.199043 1 N pz + 16 -0.181469 2 H s 3 -0.179333 1 N px - Vector 11 Occ=0.000000E+00 E= 2.976944E-01 - MO Center= -1.5E-01, 3.0E+00, 1.8E+00, r^2= 1.6E+00 + Vector 10 Occ=0.000000D+00 E= 2.978559D-01 + MO Center= -1.3D-01, 3.1D+00, 1.7D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.087032 1 N px 8 0.710896 1 N py - 18 -0.657334 3 H s 20 0.475884 4 H s - 3 -0.427358 1 N px 4 -0.278645 1 N py - 11 -0.258635 1 N dxy + 7 1.170001 1 N px 18 -0.594572 3 H s + 8 0.558648 1 N py 20 0.505641 4 H s + 3 -0.459304 1 N px 11 -0.221114 1 N dxy + 16 0.213886 2 H s 4 -0.212144 1 N py + 9 -0.211660 1 N pz - Vector 12 Occ=0.000000E+00 E= 2.980564E-01 - MO Center= -9.4E-02, 3.2E+00, 1.6E+00, r^2= 1.6E+00 + Vector 11 Occ=0.000000D+00 E= 2.982562D-01 + MO Center= -7.6D-02, 3.2D+00, 1.6D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.870519 1 N pz 8 0.868659 1 N py - 16 0.655927 2 H s 7 -0.460312 1 N px - 20 -0.438356 4 H s 5 0.340016 1 N pz - 4 -0.339563 1 N py 18 -0.227003 3 H s - 3 0.177977 1 N px 14 -0.157087 1 N dyz + 9 -0.922989 1 N pz 8 0.775510 1 N py + 16 0.654425 2 H s 7 -0.530840 1 N px + 20 -0.467610 4 H s 5 0.360172 1 N pz + 4 -0.300672 1 N py 3 0.207569 1 N px + 14 -0.163856 1 N dyz 18 -0.155693 3 H s - Vector 13 Occ=0.000000E+00 E= 5.290182E-01 - MO Center= 1.3E-01, 3.6E+00, 1.9E+00, r^2= 2.1E+00 + Vector 12 Occ=0.000000D+00 E= 3.010441D-01 + MO Center= -2.2D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.674410 3 H s 8 1.028375 1 N py - 17 0.940140 2 H s 7 0.863795 1 N px - 4 -0.645725 1 N py 18 0.636451 3 H s - 21 0.610926 4 H s 3 -0.542873 1 N px - 9 -0.349080 1 N pz 16 -0.341958 2 H s + 8 -0.883498 1 N py 9 -0.866654 1 N pz + 22 -0.695920 5 H s 18 0.361520 3 H s + 4 0.360889 1 N py 5 0.360472 1 N pz + 7 0.228906 1 N px 14 -0.221229 1 N dyz + 16 0.180407 2 H s 20 0.173868 4 H s - Vector 14 Occ=0.000000E+00 E= 5.306490E-01 - MO Center= -5.5E-01, 3.1E+00, 2.0E+00, r^2= 2.1E+00 + Vector 13 Occ=0.000000D+00 E= 5.168989D-01 + MO Center= 9.7D-02, 2.7D+00, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.486727 4 H s 17 -1.347416 2 H s - 7 0.951824 1 N px 9 0.876971 1 N pz - 3 -0.598820 1 N px 5 -0.551377 1 N pz - 20 -0.551146 4 H s 16 0.510159 2 H s - 8 -0.502463 1 N py 4 0.316281 1 N py + 23 -1.807873 5 H s 9 -0.997838 1 N pz + 8 -0.785155 1 N py 22 0.739045 5 H s + 5 0.622623 1 N pz 21 0.493736 4 H s + 4 0.489994 1 N py 7 0.482784 1 N px + 17 0.456820 2 H s 19 0.426286 3 H s - Vector 15 Occ=0.000000E+00 E= 5.388695E-01 - MO Center= -9.5E-02, 3.0E+00, 1.5E+00, r^2= 2.2E+00 + Vector 14 Occ=0.000000D+00 E= 5.319592D-01 + MO Center= -6.2D-01, 3.3D+00, 1.8D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.601989 5 H s 9 0.998643 1 N pz - 21 -0.781508 4 H s 8 0.767319 1 N py - 17 -0.712908 2 H s 5 -0.628123 1 N pz - 19 -0.619898 3 H s 7 -0.519681 1 N px - 22 -0.508882 5 H s 4 -0.482436 1 N py + 21 -1.642799 4 H s 7 -1.172901 1 N px + 17 0.961353 2 H s 3 0.739784 1 N px + 9 -0.708666 1 N pz 19 0.667003 3 H s + 20 0.624316 4 H s 5 0.446898 1 N pz + 16 -0.354058 2 H s 18 -0.243398 3 H s + + Vector 15 Occ=0.000000D+00 E= 5.331355D-01 + MO Center= 1.3D-01, 3.4D+00, 2.1D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.504757 3 H s 17 -1.335092 2 H s + 8 -1.112333 1 N py 4 0.702101 1 N py + 9 0.612717 1 N pz 18 -0.562779 3 H s + 7 -0.549807 1 N px 16 0.504769 2 H s + 5 -0.386784 1 N pz 3 0.347075 1 N px center of mass -------------- - x = -0.27743157 y = 6.04043836 z = 3.31542620 + x = -0.02828205 y = 5.58523729 z = 2.74933713 moments of inertia (a.u.) ------------------ - 9.901139442582 -0.061736896678 -0.084027703286 - -0.061736896678 9.926601118601 0.113173818154 - -0.084027703286 0.113173818154 10.002948686563 + 33.961042701647 5.190283541099 6.531199206522 + 5.190283541099 27.633175762972 -11.631587919638 + 6.531199206522 -11.631587919638 22.224591618821 Multipole analysis of the density --------------------------------- @@ -14236,32 +12122,38 @@ QM/MM of Lys monomer - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 - 1 1 0 0 -0.276865 1.386485 1.386485 -3.049834 - 1 0 1 0 6.041776 -30.200705 -30.200705 66.443187 - 1 0 0 1 3.315342 -16.575106 -16.575106 36.465555 + 1 1 0 0 -0.269844 1.376521 1.376521 -3.022886 + 1 0 1 0 6.005197 -30.120112 -30.120112 66.245422 + 1 0 0 1 3.278951 -16.511063 -16.511063 36.301078 - 2 2 0 0 -3.175251 -4.498057 -4.498057 5.820863 - 2 1 1 0 -1.641388 8.359618 8.359618 -18.360623 - 2 1 0 1 -0.874021 4.576478 4.576478 -10.026977 - 2 0 2 0 33.238680 -186.523716 -186.523716 406.286113 - 2 0 1 1 19.972427 -100.088897 -100.088897 220.150221 - 2 0 0 2 7.688004 -59.035700 -59.035700 125.759405 + 2 2 0 0 -3.202192 -4.517082 -4.517082 5.831972 + 2 1 1 0 -1.626678 8.299399 8.299399 -18.225476 + 2 1 0 1 -0.889607 4.552037 4.552037 -9.993682 + 2 0 2 0 32.809526 -185.594110 -185.594110 403.997745 + 2 0 1 1 19.710364 -99.479420 -99.479420 218.669204 + 2 0 0 2 7.498902 -58.677648 -58.677648 124.854198 Parallel integral file used 1 records with 0 large values + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -56.401941 (-.148083E+06 kjoule/mol) - quantum energy adjusted -0.401941 (-.105530E+04 kjoule/mol) - classical energy 0.059812 (0.157035E+03 kjoule/mol) - total qmmm energy -0.342129 (-.898261E+03 kjoule/mol) + quantum energy -56.402960964 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.402960964 (-.105797E+04 kjoule/mol) + classical energy 0.059772041 (0.156931E+03 kjoule/mol) + total qmmm energy -0.343188922 (-.901043E+03 kjoule/mol) ------------------------------------------------------------------------ + in mm_write_restart + out mm_write_restart Line search: - step= 1.00 grad=-1.8E-04 hess= 6.1E-05 energy= -0.342129 mode=downhill - new step= 1.47 predicted energy= -0.342143 + step= 1.00 grad=-1.4D-04 hess= 5.7D-05 energy= -0.343189 mode=downhill + new step= 1.25 predicted energy= -0.343192 -------- Step 5 @@ -14275,10 +12167,10 @@ QM/MM of Lys monomer No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.14217841 3.19743939 1.75217486 - 2 H 1.0000 -0.07607422 2.68480515 2.63479907 - 3 H 1.0000 0.43885821 4.04026836 1.78900111 - 4 H 1.0000 -1.11440772 3.45002764 1.55992076 + 1 N 7.0000 -0.14468858 3.19032615 1.74971069 + 2 H 1.0000 -0.08674561 2.67625230 2.62992038 + 3 H 1.0000 0.43217351 4.02965125 1.79343433 + 4 H 1.0000 -1.11771778 3.44470647 1.55710323 Atomic Mass ----------- @@ -14287,90 +12179,50 @@ QM/MM of Lys monomer H 1.007825 - Effective nuclear repulsion energy (a.u.) 11.8054736566 + Effective nuclear repulsion energy (a.u.) 11.8277522285 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -3.3011105612 61.5241432751 34.4855056259 + -3.3733686182 61.3837672113 34.4467431502 - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in mm_get_solute_force_quant - in mm_get_solute_force_gen - out mm_get_solute_force_gen - out mm_get_solute_force_quant - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.4836908 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.142 3.197 1.752 7.00 -ATOM 2 H -0.076 2.685 2.635 1.00 -ATOM 3 H 0.439 4.040 1.789 1.00 -ATOM 4 H -1.114 3.450 1.560 1.00 -ATOM 5 H_L 0.184 2.607 1.013 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "full_geometry" - -------------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.14217841 3.19743939 1.75217486 - 2 H 1.0000 -0.07607422 2.68480515 2.63479907 - 3 H 1.0000 0.43885821 4.04026836 1.78900111 - 4 H 1.0000 -1.11440772 3.45002764 1.55992076 - 5 H_L 1.0000 0.18381836 2.60706073 1.01335862 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - H_L 1.007825 - - - Effective nuclear repulsion energy (a.u.) 16.4735414700 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -2.9537442281 66.4507736864 36.4004757481 + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 4 5 + i_ig 19 20 + 21 22 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 NWChem DFT Module ----------------- @@ -14395,9 +12247,9 @@ ATOM 5 H_L 0.184 2.607 1.013 1.00 Maximum number of iterations: 100 AO basis - number of functions: 23 number of shells: 14 - Convergence on energy requested: 1.00E-06 - Convergence on density requested: 1.00E-05 - Convergence on gradient requested: 5.00E-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -14423,7 +12275,7 @@ ATOM 5 H_L 0.184 2.607 1.013 1.00 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -14435,200 +12287,204 @@ ATOM 5 H_L 0.184 2.607 1.013 1.00 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00E-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-08 - Spatial weight screening/radius(au): 1.51E+01 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : QM/MM of Lys monomer - Time prior to 1st pass: 158.8 + Time after variat. SCF: 43.9 + Time prior to 1st pass: 43.9 - #quartets = 5.565E+03 #integrals = 3.621E+04 #direct = 0.0% #cached =100.0% + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% Integral file = ./lys.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 35198 + Max. records in memory = 3 Max. records in file = ****** No. of bits per label = 8 No. of bits per value = 64 Grid_pts file = ./lys.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 37 Max. recs in file = 187715 + Max. records in memory = 37 Max. recs in file = 47643694 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.10 32097685 - Stack Space remaining (MW): 32.76 32763015 + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.4018899246 -7.29E+01 1.63E-04 1.76E-05 160.7 - d= 0,ls=0.0,diis 2 -56.4018930722 -3.15E-06 4.45E-05 1.54E-06 161.3 - d= 0,ls=0.0,diis 3 -56.4018931052 -3.30E-08 2.24E-05 1.34E-06 161.8 - d= 0,ls=0.0,diis 4 -56.4018932351 -1.30E-07 4.01E-06 3.85E-08 162.4 + d= 0,ls=0.0,diis 1 -56.4029532102 -7.27D+01 8.74D-05 5.44D-06 44.5 + d= 0,ls=0.0,diis 2 -56.4029540268 -8.17D-07 2.06D-05 4.61D-07 44.7 + d= 0,ls=0.0,diis 3 -56.4029540712 -4.44D-08 7.28D-06 7.81D-08 44.8 - Total DFT energy = -56.401893235092 - One electron energy = -105.071566897591 - Coulomb energy = 39.814800872555 - Exchange-Corr. energy = -7.618668680009 - Nuclear repulsion energy = 16.473541469953 + Total DFT energy = -56.402954071218 + One electron energy = -104.781688367750 + Coulomb energy = 39.677990252516 + Exchange-Corr. energy = -7.602089428125 + Nuclear repulsion energy = 16.302833472141 - Numeric. integr. density = 10.000000239867 + Numeric. integr. density = 9.999999315420 - Total iterative time = 3.6s + Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 2 Occ=2.000000E+00 E=-1.165434E+00 - MO Center= -1.4E-01, 3.2E+00, 1.7E+00, r^2= 7.0E-01 + Vector 1 Occ=2.000000D+00 E=-1.424143D+01 + MO Center= -1.4D-01, 3.2D+00, 1.7D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.452192 1 N s 2 0.433885 1 N s - 1 -0.208406 1 N s + 1 -0.989763 1 N s - Vector 3 Occ=2.000000E+00 E=-7.770030E-01 - MO Center= -1.2E-02, 3.2E+00, 1.6E+00, r^2= 8.7E-01 + Vector 2 Occ=2.000000D+00 E=-1.159074D+00 + MO Center= -1.5D-01, 3.2D+00, 1.8D+00, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.380673 1 N pz 4 0.371225 1 N py - 22 -0.249544 5 H s 9 0.219627 1 N pz - 8 0.214935 1 N py 18 0.178228 3 H s + 6 0.457872 1 N s 2 0.433362 1 N s + 1 -0.208376 1 N s - Vector 4 Occ=2.000000E+00 E=-7.762252E-01 - MO Center= -2.5E-01, 3.1E+00, 1.9E+00, r^2= 8.8E-01 + Vector 3 Occ=2.000000D+00 E=-7.746189D-01 + MO Center= -2.7D-02, 3.3D+00, 1.9D+00, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.344312 1 N py 5 -0.307946 1 N pz - 3 -0.262053 1 N px 16 -0.232777 2 H s - 8 0.201458 1 N py 20 0.201130 4 H s - 9 -0.180858 1 N pz 7 -0.153257 1 N px + 4 -0.441047 1 N py 8 -0.257599 1 N py + 18 -0.242346 3 H s 5 0.210165 1 N pz + 3 -0.207845 1 N px 16 0.200736 2 H s - Vector 5 Occ=2.000000E+00 E=-7.750763E-01 - MO Center= -1.7E-01, 3.3E+00, 1.8E+00, r^2= 9.0E-01 + Vector 4 Occ=2.000000D+00 E=-7.733957D-01 + MO Center= -3.2D-01, 3.2D+00, 1.8D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.460780 1 N px 7 0.269540 1 N px - 5 -0.209499 1 N pz 18 0.197588 3 H s - 20 -0.185377 4 H s 4 0.162802 1 N py + 3 -0.434091 1 N px 5 -0.299065 1 N pz + 7 -0.253871 1 N px 20 0.248478 4 H s + 9 -0.175085 1 N pz 16 -0.161479 2 H s - Vector 6 Occ=0.000000E+00 E=-2.261698E-01 - MO Center= -1.6E-01, 3.2E+00, 1.8E+00, r^2= 3.1E+00 + Vector 5 Occ=2.000000D+00 E=-7.658919D-01 + MO Center= -8.6D-02, 3.0D+00, 1.6D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -1.693751 1 N s 19 0.710052 3 H s - 17 0.704324 2 H s 21 0.703315 4 H s - 23 0.619310 5 H s 2 -0.308420 1 N s + 5 -0.383888 1 N pz 4 -0.287890 1 N py + 22 0.271015 5 H s 9 -0.228324 1 N pz + 3 0.223643 1 N px 8 -0.171417 1 N py - Vector 7 Occ=0.000000E+00 E=-1.536258E-01 - MO Center= 6.7E-02, 3.8E+00, 1.9E+00, r^2= 2.4E+00 + Vector 6 Occ=0.000000D+00 E=-2.293228D-01 + MO Center= -1.2D-01, 3.1D+00, 1.7D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.436090 3 H s 21 0.800732 4 H s - 17 0.676283 2 H s 7 0.674626 1 N px - 8 0.569061 1 N py 3 0.344251 1 N px - 4 0.290626 1 N py 18 -0.227034 3 H s - 9 -0.177973 1 N pz + 6 -1.663940 1 N s 23 0.755088 5 H s + 21 0.656868 4 H s 17 0.648001 2 H s + 19 0.644069 3 H s 2 -0.309196 1 N s - Vector 8 Occ=0.000000E+00 E=-1.528307E-01 - MO Center= -6.1E-01, 3.0E+00, 2.2E+00, r^2= 2.4E+00 + Vector 7 Occ=0.000000D+00 E=-1.621652D-01 + MO Center= 8.4D-03, 2.8D+00, 1.3D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -1.290332 2 H s 21 1.227972 4 H s - 9 0.579647 1 N pz 7 0.528541 1 N px - 8 -0.445881 1 N py 5 0.295463 1 N pz - 3 0.269468 1 N px 4 -0.227223 1 N py - 16 -0.202027 2 H s 20 0.192184 4 H s + 23 -1.418866 5 H s 21 0.639898 4 H s + 9 -0.629693 1 N pz 17 0.541186 2 H s + 8 -0.492130 1 N py 19 0.470687 3 H s + 7 0.346262 1 N px 5 -0.332515 1 N pz + 4 -0.260064 1 N py 22 -0.248558 5 H s - Vector 9 Occ=0.000000E+00 E=-1.460453E-01 - MO Center= 1.4E-01, 2.7E+00, 1.1E+00, r^2= 2.2E+00 + Vector 8 Occ=0.000000D+00 E=-1.516439D-01 + MO Center= -7.1D-01, 3.3D+00, 1.9D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -1.639549 5 H s 9 -0.675457 1 N pz - 8 -0.545104 1 N py 19 0.509523 3 H s - 17 0.478120 2 H s 21 0.450689 4 H s - 5 -0.336657 1 N pz 7 0.280075 1 N px - 4 -0.271959 1 N py 22 -0.237284 5 H s + 21 -1.396192 4 H s 17 0.958782 2 H s + 7 -0.728324 1 N px 19 0.553473 3 H s + 9 -0.511245 1 N pz 3 -0.371491 1 N px + 5 -0.260870 1 N pz 20 -0.219153 4 H s - Vector 10 Occ=0.000000E+00 E= 2.884528E-01 - MO Center= -2.0E-01, 3.3E+00, 1.9E+00, r^2= 1.6E+00 + Vector 9 Occ=0.000000D+00 E=-1.500565D-01 + MO Center= 2.5D-01, 3.5D+00, 2.1D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.972629 1 N pz 22 -0.689537 5 H s - 8 -0.675607 1 N py 7 0.562856 1 N px - 5 0.374338 1 N pz 20 0.301338 4 H s - 16 0.269463 2 H s 4 0.257825 1 N py - 14 -0.238137 1 N dyz 3 -0.219644 1 N px + 19 -1.392842 3 H s 17 1.110556 2 H s + 8 0.733462 1 N py 7 0.394105 1 N px + 4 0.372129 1 N py 9 -0.356675 1 N pz + 18 -0.214249 3 H s 21 0.207616 4 H s + 3 0.199754 1 N px 5 -0.180834 1 N pz - Vector 11 Occ=0.000000E+00 E= 2.977744E-01 - MO Center= -1.8E-01, 3.0E+00, 1.8E+00, r^2= 1.6E+00 + Vector 10 Occ=0.000000D+00 E= 2.979717D-01 + MO Center= -1.5D-01, 3.1D+00, 1.7D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.011409 1 N px 8 0.832101 1 N py - 18 -0.683952 3 H s 20 0.408596 4 H s - 3 -0.397372 1 N px 4 -0.324123 1 N py - 11 -0.258512 1 N dxy 16 0.175752 2 H s + 7 1.130211 1 N px 8 0.597266 1 N py + 18 -0.595222 3 H s 20 0.471590 4 H s + 3 -0.444089 1 N px 9 -0.307789 1 N pz + 16 0.269314 2 H s 4 -0.225260 1 N py + 11 -0.215234 1 N dxy - Vector 12 Occ=0.000000E+00 E= 2.983080E-01 - MO Center= -5.8E-02, 3.2E+00, 1.6E+00, r^2= 1.6E+00 + Vector 11 Occ=0.000000D+00 E= 2.984416D-01 + MO Center= -5.7D-02, 3.2D+00, 1.6D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.882846 1 N pz 8 0.763526 1 N py - 16 0.637515 2 H s 7 -0.607347 1 N px - 20 -0.499758 4 H s 5 0.343676 1 N pz - 4 -0.297637 1 N py 3 0.236155 1 N px - 14 -0.151622 1 N dyz + 9 0.917558 1 N pz 8 -0.714793 1 N py + 16 -0.638512 2 H s 7 0.617071 1 N px + 20 0.503262 4 H s 5 -0.357907 1 N pz + 4 0.276969 1 N py 3 -0.242055 1 N px + 14 0.158188 1 N dyz - Vector 13 Occ=0.000000E+00 E= 5.296621E-01 - MO Center= 5.9E-02, 3.6E+00, 1.9E+00, r^2= 2.1E+00 + Vector 12 Occ=0.000000D+00 E= 3.006482D-01 + MO Center= -2.2D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.659974 3 H s 7 1.000057 1 N px - 8 0.923833 1 N py 21 0.835362 4 H s - 17 0.784629 2 H s 3 -0.628681 1 N px - 18 0.626854 3 H s 4 -0.580431 1 N py - 20 -0.306883 4 H s 16 -0.288181 2 H s + 8 -0.911793 1 N py 9 -0.842644 1 N pz + 22 -0.690524 5 H s 18 0.380282 3 H s + 4 0.371516 1 N py 5 0.351282 1 N pz + 14 -0.215140 1 N dyz 7 0.206218 1 N px + 20 0.170394 4 H s 16 0.164025 2 H s - Vector 14 Occ=0.000000E+00 E= 5.305694E-01 - MO Center= -5.1E-01, 3.1E+00, 2.0E+00, r^2= 2.1E+00 + Vector 13 Occ=0.000000D+00 E= 5.170174D-01 + MO Center= 9.2D-02, 2.7D+00, 1.2D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.438390 2 H s 21 -1.414612 4 H s - 9 -0.888598 1 N pz 7 -0.843970 1 N px - 8 0.652988 1 N py 5 0.558864 1 N pz - 16 -0.539661 2 H s 3 0.530854 1 N px - 20 0.529053 4 H s 4 -0.410730 1 N py + 23 1.806725 5 H s 9 0.993413 1 N pz + 8 0.781394 1 N py 22 -0.736813 5 H s + 5 -0.620155 1 N pz 21 -0.515287 4 H s + 7 -0.498976 1 N px 4 -0.487879 1 N py + 17 -0.456027 2 H s 19 -0.412732 3 H s - Vector 15 Occ=0.000000E+00 E= 5.387417E-01 - MO Center= -5.5E-02, 3.0E+00, 1.5E+00, r^2= 2.2E+00 + Vector 14 Occ=0.000000D+00 E= 5.315260D-01 + MO Center= -6.3D-01, 3.3D+00, 1.8D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -1.607750 5 H s 9 -1.014388 1 N pz - 8 -0.788916 1 N py 17 0.721580 2 H s - 21 0.710111 4 H s 19 0.683167 3 H s - 5 0.637568 1 N pz 22 0.509425 5 H s - 4 0.495676 1 N py 7 0.456802 1 N px + 21 -1.635407 4 H s 7 -1.141988 1 N px + 17 1.016920 2 H s 9 -0.744074 1 N pz + 3 0.720068 1 N px 20 0.626355 4 H s + 19 0.592703 3 H s 5 0.469099 1 N pz + 16 -0.370296 2 H s 8 0.233494 1 N py + + Vector 15 Occ=0.000000D+00 E= 5.335398D-01 + MO Center= 1.3D-01, 3.4D+00, 2.1D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.529427 3 H s 17 -1.293933 2 H s + 8 -1.105797 1 N py 4 0.698186 1 N py + 7 -0.599762 1 N px 9 0.576087 1 N pz + 18 -0.568411 3 H s 16 0.493372 2 H s + 3 0.378734 1 N px 5 -0.363752 1 N pz center of mass -------------- - x = -0.26858232 y = 6.04148217 z = 3.30990326 + x = -0.02631399 y = 5.58563112 z = 2.74865230 moments of inertia (a.u.) ------------------ - 9.892536493280 -0.064034875690 -0.092877829263 - -0.064034875690 9.921248969147 0.121682002114 - -0.092877829263 0.121682002114 10.001556907754 + 33.942643203089 5.175787132227 6.504655125857 + 5.175787132227 27.601195170663 -11.620383150808 + 6.504655125857 -11.620383150808 22.214848266782 Multipole analysis of the density --------------------------------- @@ -14637,16 +12493,16 @@ QM/MM of Lys monomer - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 - 1 1 0 0 -0.269069 1.342337 1.342337 -2.953744 - 1 0 1 0 6.040001 -30.205386 -30.205386 66.450774 - 1 0 0 1 3.306721 -16.546877 -16.546877 36.400476 + 1 1 0 0 -0.268634 1.363376 1.363376 -2.995387 + 1 0 1 0 6.004098 -30.122222 -30.122222 66.248543 + 1 0 0 1 3.276350 -16.505748 -16.505748 36.287846 - 2 2 0 0 -3.178204 -4.473773 -4.473773 5.769342 - 2 1 1 0 -1.591700 8.094135 8.094135 -17.779970 - 2 1 0 1 -0.840809 4.420684 4.420684 -9.682178 - 2 0 2 0 33.217550 -186.578953 -186.578953 406.375456 - 2 0 1 1 19.909310 -99.932233 -99.932233 219.773777 - 2 0 0 2 7.628264 -58.846900 -58.846900 125.322063 + 2 2 0 0 -3.200411 -4.510878 -4.510878 5.821345 + 2 1 1 0 -1.617790 8.220837 8.220837 -18.059464 + 2 1 0 1 -0.882282 4.506088 4.506088 -9.894457 + 2 0 2 0 32.795977 -185.618640 -185.618640 404.033257 + 2 0 1 1 19.686834 -99.452816 -99.452816 218.592466 + 2 0 0 2 7.479676 -58.641429 -58.641429 124.762533 Parallel integral file used 1 records with 0 large values @@ -14670,112 +12526,73 @@ QM/MM of Lys monomer atom coordinates gradient x y z x y z - 1 N -0.268678 6.042284 3.311130 0.004897 -0.010295 -0.011626 - 2 H -0.143759 5.073546 4.979048 0.000110 0.005031 -0.012572 - 3 H 0.829322 7.635000 3.380722 -0.006110 -0.010344 -0.001632 - 4 H -2.105925 6.519607 2.947823 0.013010 -0.004391 0.000365 - 5 H_L 0.347366 4.926630 1.914970 -0.011907 0.020000 0.025466 + 1 N -0.273422 6.028842 3.306474 -0.003841 0.014709 0.018275 + 2 H -0.163925 5.057384 4.969829 -0.000617 0.006494 -0.013422 + 3 H 0.816690 7.614937 3.389099 -0.008920 -0.013442 -0.001379 + 4 H -2.112180 6.509551 2.942498 0.011825 -0.003744 0.001247 + 5 H_L 0.377981 4.864775 1.841103 0.001553 -0.004016 -0.004721 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.18 | + | CPU | 0.00 | 0.11 | ---------------------------------------- - | WALL | 0.00 | 0.19 | + | WALL | 0.00 | 0.11 | ---------------------------------------- - in qmmm_link_forces - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - forces on link bond 1 5 - -0.0114580488 0.0202403291 0.0254722195 + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system + in mm_get_solute_force + out mm_get_solute_force ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -56.401893 (-.148083E+06 kjoule/mol) - quantum energy adjusted -0.401893 (-.105517E+04 kjoule/mol) - classical energy 0.059750 (0.156874E+03 kjoule/mol) - total qmmm energy -0.342143 (-.898296E+03 kjoule/mol) + quantum energy -56.402954071 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.402954071 (-.105796E+04 kjoule/mol) + classical energy 0.059761309 (0.156903E+03 kjoule/mol) + total qmmm energy -0.343192762 (-.901053E+03 kjoule/mol) ------------------------------------------------------------------------ + in mm_write_restart + out mm_write_restart Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -0.34214300 -1.3E-04 0.00153 0.00084 0.02367 0.04240 172.4 +@ 5 -0.34319276 -8.9D-05 0.00391 0.00183 0.01086 0.02000 56.8 - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.14156808 3.19830450 1.75224418 - 2 H 1.0000 -0.07446670 2.68650693 2.63522778 - 3 H 1.0000 0.43962607 4.04042309 1.78740918 - 4 H 1.0000 -1.11412598 3.45106317 1.56105919 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 11.8071609394 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -3.2880157919 61.5410521760 34.4863756793 - - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces + in task_qmmm_energy + in task_qmmm_energy_sp + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.48405388 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.142 3.198 1.752 7.00 -ATOM 2 H -0.074 2.687 2.635 1.00 -ATOM 3 H 0.440 4.040 1.787 1.00 -ATOM 4 H -1.114 3.451 1.561 1.00 -ATOM 5 H_L 0.184 2.607 1.014 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished + qmmm_energy_gradient doing energy + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + number of active qm atoms 0 + NWChem DFT Module ----------------- @@ -14799,9 +12616,9 @@ ATOM 5 H_L 0.184 2.607 1.014 1.00 Maximum number of iterations: 100 AO basis - number of functions: 23 number of shells: 14 - Convergence on energy requested: 1.00E-06 - Convergence on density requested: 1.00E-05 - Convergence on gradient requested: 5.00E-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -14827,7 +12644,7 @@ ATOM 5 H_L 0.184 2.607 1.014 1.00 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -14839,197 +12656,207 @@ ATOM 5 H_L 0.184 2.607 1.014 1.00 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00E-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-08 - Spatial weight screening/radius(au): 1.51E+01 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : QM/MM of Lys monomer - Time prior to 1st pass: 164.0 + Time after variat. SCF: 45.5 + Time prior to 1st pass: 45.5 - #quartets = 5.565E+03 #integrals = 3.621E+04 #direct = 0.0% #cached =100.0% + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% Integral file = ./lys.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 35198 + Max. records in memory = 3 Max. records in file = 992707 No. of bits per label = 8 No. of bits per value = 64 Grid_pts file = ./lys.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 37 Max. recs in file = 187715 + Max. records in memory = 37 Max. recs in file = 9528601 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.10 32097731 - Stack Space remaining (MW): 32.76 32763015 + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.4018831131 -7.29E+01 6.19E-05 2.51E-06 165.9 - d= 0,ls=0.0,diis 2 -56.4018836221 -5.09E-07 1.79E-05 2.58E-07 166.5 - d= 0,ls=0.0,diis 3 -56.4018836229 -8.01E-10 9.50E-06 2.59E-07 167.1 + d= 0,ls=0.0,diis 1 -56.4030721688 -7.27D+01 3.99D-04 1.02D-04 46.1 + d= 0,ls=0.0,diis 2 -56.4030809227 -8.75D-06 2.00D-04 5.92D-05 46.3 + d= 0,ls=0.0,diis 3 -56.4030854664 -4.54D-06 7.15D-05 1.51D-05 46.4 + d= 0,ls=0.0,diis 4 -56.4030869441 -1.48D-06 9.85D-06 1.80D-07 46.6 + d= 0,ls=0.0,diis 5 -56.4030869645 -2.04D-08 5.57D-07 2.19D-10 46.8 - Total DFT energy = -56.401883622908 - One electron energy = -105.073287311037 - Coulomb energy = 39.814768344603 - Exchange-Corr. energy = -7.618677160413 - Nuclear repulsion energy = 16.475312503938 + Total DFT energy = -56.403086964520 + One electron energy = -104.734956027616 + Coulomb energy = 39.656260750030 + Exchange-Corr. energy = -7.599442562416 + Nuclear repulsion energy = 16.275050875482 - Numeric. integr. density = 9.999998738269 + Numeric. integr. density = 9.999999373775 - Total iterative time = 3.1s + Total iterative time = 1.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 2 Occ=2.000000E+00 E=-1.165503E+00 - MO Center= -1.4E-01, 3.2E+00, 1.7E+00, r^2= 7.0E-01 + Vector 1 Occ=2.000000D+00 E=-1.424162D+01 + MO Center= -1.4D-01, 3.2D+00, 1.7D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.452136 1 N s 2 0.433894 1 N s - 1 -0.208408 1 N s + 1 0.989768 1 N s - Vector 3 Occ=2.000000E+00 E=-7.769989E-01 - MO Center= -1.1E-02, 3.2E+00, 1.6E+00, r^2= 8.7E-01 + Vector 2 Occ=2.000000D+00 E=-1.158030D+00 + MO Center= -1.5D-01, 3.2D+00, 1.7D+00, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.377411 1 N py 5 0.375292 1 N pz - 22 -0.250643 5 H s 8 0.218489 1 N py - 9 0.216459 1 N pz 18 0.178456 3 H s + 6 0.458790 1 N s 2 0.433256 1 N s + 1 -0.208365 1 N s - Vector 4 Occ=2.000000E+00 E=-7.762398E-01 - MO Center= -2.5E-01, 3.1E+00, 1.9E+00, r^2= 8.8E-01 + Vector 3 Occ=2.000000D+00 E=-7.738550D-01 + MO Center= -2.7D-01, 3.1D+00, 1.9D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -0.340075 1 N py 5 0.319415 1 N pz - 3 0.253713 1 N px 16 0.236631 2 H s - 8 -0.199036 1 N py 20 -0.197398 4 H s - 9 0.187486 1 N pz + 5 0.350573 1 N pz 3 0.290162 1 N px + 4 -0.272455 1 N py 16 0.234777 2 H s + 20 -0.210126 4 H s 9 0.205196 1 N pz + 7 0.169754 1 N px 8 -0.159459 1 N py - Vector 5 Occ=2.000000E+00 E=-7.752326E-01 - MO Center= -1.7E-01, 3.3E+00, 1.7E+00, r^2= 9.0E-01 + Vector 4 Occ=2.000000D+00 E=-7.732302D-01 + MO Center= -7.8D-02, 3.4D+00, 1.8D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.465939 1 N px 7 0.272534 1 N px - 5 -0.201929 1 N pz 18 0.197229 3 H s - 20 -0.189419 4 H s 4 0.157595 1 N py + 3 -0.398826 1 N px 4 -0.343996 1 N py + 18 -0.260528 3 H s 7 -0.233528 1 N px + 8 -0.201703 1 N py - Vector 6 Occ=0.000000E+00 E=-2.261354E-01 - MO Center= -1.6E-01, 3.2E+00, 1.8E+00, r^2= 3.1E+00 + Vector 5 Occ=2.000000D+00 E=-7.644343D-01 + MO Center= -7.5D-02, 3.0D+00, 1.6D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -1.694097 1 N s 19 0.708310 3 H s - 17 0.704744 2 H s 21 0.704617 4 H s - 23 0.619735 5 H s 2 -0.308414 1 N s + 5 0.392380 1 N pz 4 0.297138 1 N py + 22 -0.272010 5 H s 9 0.233418 1 N pz + 3 -0.195152 1 N px 8 0.176924 1 N py - Vector 7 Occ=0.000000E+00 E=-1.534668E-01 - MO Center= 2.0E-02, 3.8E+00, 1.8E+00, r^2= 2.4E+00 + Vector 6 Occ=0.000000D+00 E=-2.297762D-01 + MO Center= -1.1D-01, 3.1D+00, 1.7D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.429066 3 H s 21 -0.875343 4 H s - 7 -0.707140 1 N px 17 -0.596786 2 H s - 8 -0.538396 1 N py 3 -0.360697 1 N px - 4 -0.274807 1 N py 18 0.225385 3 H s + 6 1.660800 1 N s 23 -0.745464 5 H s + 19 -0.655352 3 H s 17 -0.650684 2 H s + 21 -0.649524 4 H s 2 0.309487 1 N s - Vector 8 Occ=0.000000E+00 E=-1.528765E-01 - MO Center= -5.6E-01, 3.0E+00, 2.2E+00, r^2= 2.4E+00 + Vector 7 Occ=0.000000D+00 E=-1.627877D-01 + MO Center= 6.5D-02, 2.8D+00, 1.3D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.329428 2 H s 21 -1.176142 4 H s - 9 -0.588933 1 N pz 7 -0.486743 1 N px - 8 0.479936 1 N py 5 -0.300180 1 N pz - 3 -0.248191 1 N px 4 0.244588 1 N py - 16 0.208182 2 H s 20 -0.184175 4 H s + 23 -1.425375 5 H s 9 -0.640929 1 N pz + 21 0.550244 4 H s 17 0.545087 2 H s + 19 0.539113 3 H s 8 -0.508406 1 N py + 5 -0.339497 1 N pz 7 0.290426 1 N px + 4 -0.269501 1 N py 22 -0.250112 5 H s - Vector 9 Occ=0.000000E+00 E=-1.460493E-01 - MO Center= 1.4E-01, 2.7E+00, 1.1E+00, r^2= 2.2E+00 + Vector 8 Occ=0.000000D+00 E=-1.518317D-01 + MO Center= 1.0D-01, 3.8D+00, 1.9D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -1.639196 5 H s 9 -0.675071 1 N pz - 8 -0.547694 1 N py 19 0.515923 3 H s - 17 0.476684 2 H s 21 0.446537 4 H s - 5 -0.336459 1 N pz 7 0.276018 1 N px - 4 -0.273220 1 N py 22 -0.237267 5 H s + 19 -1.452397 3 H s 21 0.749113 4 H s + 17 0.705711 2 H s 7 0.651719 1 N px + 8 0.597020 1 N py 3 0.332604 1 N px + 4 0.304850 1 N py 18 -0.227559 3 H s + 9 -0.177136 1 N pz - Vector 10 Occ=0.000000E+00 E= 2.884580E-01 - MO Center= -2.0E-01, 3.3E+00, 1.9E+00, r^2= 1.6E+00 + Vector 9 Occ=0.000000D+00 E=-1.511988D-01 + MO Center= -6.3D-01, 3.0D+00, 2.1D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.974229 1 N pz 22 -0.690977 5 H s - 8 -0.689868 1 N py 7 0.543203 1 N px - 5 0.374864 1 N pz 20 0.293441 4 H s - 16 0.267228 2 H s 4 0.263499 1 N py - 14 -0.237663 1 N dyz 3 -0.211733 1 N px + 17 1.274469 2 H s 21 -1.248242 4 H s + 9 -0.582594 1 N pz 7 -0.545239 1 N px + 8 0.422662 1 N py 5 -0.296997 1 N pz + 3 -0.277981 1 N px 4 0.215452 1 N py + 16 0.198149 2 H s 20 -0.193857 4 H s - Vector 11 Occ=0.000000E+00 E= 2.976598E-01 - MO Center= -1.9E-01, 3.0E+00, 1.7E+00, r^2= 1.6E+00 + Vector 10 Occ=0.000000D+00 E= 2.988144D-01 + MO Center= -1.3D-01, 3.2D+00, 1.8D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.987720 1 N px 8 0.859994 1 N py - 18 -0.686928 3 H s 3 -0.387823 1 N px - 20 0.386571 4 H s 4 -0.334869 1 N py - 11 -0.255677 1 N dxy 16 0.214951 2 H s + 7 -1.074708 1 N px 9 0.692829 1 N pz + 20 -0.495621 4 H s 22 0.477804 5 H s + 3 0.428834 1 N px 16 -0.319433 2 H s + 18 0.312389 3 H s 5 -0.289273 1 N pz + 14 0.221017 1 N dyz - Vector 12 Occ=0.000000E+00 E= 2.982774E-01 - MO Center= -4.6E-02, 3.2E+00, 1.6E+00, r^2= 1.6E+00 + Vector 11 Occ=0.000000D+00 E= 2.999655D-01 + MO Center= -5.3D-02, 3.2D+00, 1.6D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.880371 1 N pz 8 0.718478 1 N py - 7 -0.663020 1 N px 16 0.626373 2 H s - 20 -0.521857 4 H s 5 0.342619 1 N pz - 4 -0.280041 1 N py 3 0.258175 1 N px + 9 -0.934578 1 N pz 8 0.683487 1 N py + 16 0.638522 2 H s 7 -0.638287 1 N px + 20 -0.506388 4 H s 5 0.365050 1 N pz + 4 -0.264599 1 N py 3 0.247158 1 N px + 14 -0.162290 1 N dyz - Vector 13 Occ=0.000000E+00 E= 5.298871E-01 - MO Center= 1.4E-02, 3.7E+00, 1.8E+00, r^2= 2.1E+00 + Vector 12 Occ=0.000000D+00 E= 3.003625D-01 + MO Center= -2.5D-01, 3.1D+00, 1.8D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.644447 3 H s 7 -1.058302 1 N px - 21 -0.936581 4 H s 8 -0.869568 1 N py - 17 -0.699917 2 H s 3 0.665353 1 N px - 18 -0.618613 3 H s 4 0.546511 1 N py - 20 0.347184 4 H s 16 0.258790 2 H s + 8 1.099776 1 N py 18 -0.637334 3 H s + 9 0.531331 1 N pz 22 0.512852 5 H s + 4 -0.443636 1 N py 7 0.386943 1 N px + 11 -0.245416 1 N dxy 5 -0.225752 1 N pz - Vector 14 Occ=0.000000E+00 E= 5.305145E-01 - MO Center= -4.7E-01, 3.1E+00, 2.1E+00, r^2= 2.1E+00 + Vector 13 Occ=0.000000D+00 E= 5.167154D-01 + MO Center= 1.0D-01, 2.8D+00, 1.2D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -1.484217 2 H s 21 1.359302 4 H s - 9 0.901422 1 N pz 7 0.778981 1 N px - 8 -0.713444 1 N py 5 -0.566943 1 N pz - 16 0.555866 2 H s 20 -0.509259 4 H s - 3 -0.489932 1 N px 4 0.448688 1 N py + 23 1.804978 5 H s 9 1.002903 1 N pz + 8 0.797480 1 N py 22 -0.731193 5 H s + 5 -0.627026 1 N pz 4 -0.498607 1 N py + 21 -0.471041 4 H s 17 -0.467543 2 H s + 19 -0.465813 3 H s 7 -0.451370 1 N px - Vector 15 Occ=0.000000E+00 E= 5.387729E-01 - MO Center= -4.5E-02, 3.0E+00, 1.5E+00, r^2= 2.2E+00 + Vector 14 Occ=0.000000D+00 E= 5.310341D-01 + MO Center= 6.9D-02, 3.6D+00, 1.9D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -1.609304 5 H s 9 -1.014375 1 N pz - 8 -0.798934 1 N py 17 0.716321 2 H s - 19 0.702827 3 H s 21 0.693781 4 H s - 5 0.637597 1 N pz 22 0.510492 5 H s - 4 0.502100 1 N py 7 0.440467 1 N px + 19 -1.653339 3 H s 7 0.976478 1 N px + 8 0.933062 1 N py 17 0.828494 2 H s + 21 0.797158 4 H s 18 0.627595 3 H s + 3 -0.615588 1 N px 4 -0.588116 1 N py + 16 -0.307062 2 H s 9 -0.297800 1 N pz + + Vector 15 Occ=0.000000D+00 E= 5.317870D-01 + MO Center= -5.2D-01, 3.1D+00, 2.0D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.431489 4 H s 17 -1.417118 2 H s + 9 0.883747 1 N pz 7 0.863725 1 N px + 8 -0.621878 1 N py 5 -0.557402 1 N pz + 3 -0.544800 1 N px 20 -0.538224 4 H s + 16 0.535084 2 H s 4 0.392266 1 N py center of mass -------------- - x = -0.26739357 y = 6.04310202 z = 3.31002383 + x = -0.02569082 y = 5.58690841 z = 2.74742138 moments of inertia (a.u.) ------------------ - 9.886982178481 -0.061024009121 -0.090626908927 - -0.061024009121 9.923199104224 0.123080234534 - -0.090626908927 0.123080234534 9.998623339893 + 33.953555082269 5.151851005888 6.465715341636 + 5.151851005888 27.588646605303 -11.589439912954 + 6.465715341636 -11.589439912954 22.268284304530 Multipole analysis of the density --------------------------------- @@ -15038,32 +12865,38 @@ QM/MM of Lys monomer - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 - 1 1 0 0 -0.267767 1.336328 1.336328 -2.940424 - 1 0 1 0 6.041495 -30.213497 -30.213497 66.468489 - 1 0 0 1 3.306777 -16.547476 -16.547476 36.401730 + 1 1 0 0 -0.259467 1.356520 1.356520 -2.972508 + 1 0 1 0 6.004250 -30.129866 -30.129866 66.263983 + 1 0 0 1 3.270738 -16.495420 -16.495420 36.261577 - 2 2 0 0 -3.177165 -4.470818 -4.470818 5.764472 - 2 1 1 0 -1.585769 8.060728 8.060728 -17.707225 - 2 1 0 1 -0.837742 4.401463 4.401463 -9.640668 - 2 0 2 0 33.233320 -186.675509 -186.675509 406.584339 - 2 0 1 1 19.913807 -99.962392 -99.962392 219.838590 - 2 0 0 2 7.628885 -58.850573 -58.850573 125.330032 + 2 2 0 0 -3.196621 -4.515615 -4.515615 5.834610 + 2 1 1 0 -1.553597 8.176714 8.176714 -17.907025 + 2 1 0 1 -0.838847 4.476665 4.476665 -9.792177 + 2 0 2 0 32.800609 -185.720021 -185.720021 404.240651 + 2 0 1 1 19.636424 -99.409836 -99.409836 218.456097 + 2 0 0 2 7.436844 -58.577877 -58.577877 124.592599 Parallel integral file used 1 records with 0 large values + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -56.401884 (-.148083E+06 kjoule/mol) - quantum energy adjusted -0.401884 (-.105515E+04 kjoule/mol) - classical energy 0.059725 (0.156808E+03 kjoule/mol) - total qmmm energy -0.342159 (-.898337E+03 kjoule/mol) + quantum energy -56.403086965 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403086965 (-.105830E+04 kjoule/mol) + classical energy 0.059854541 (0.157148E+03 kjoule/mol) + total qmmm energy -0.343232424 (-.901157E+03 kjoule/mol) ------------------------------------------------------------------------ + in mm_write_restart + out mm_write_restart Line search: - step= 1.00 grad=-1.7E-05 hess= 9.7E-07 energy= -0.342159 mode=restrict - new step= 4.00 predicted energy= -0.342194 + step= 1.00 grad=-9.0D-05 hess= 5.0D-05 energy= -0.343232 mode=downhill + new step= 0.90 predicted energy= -0.343233 -------- Step 6 @@ -15077,10 +12910,10 @@ QM/MM of Lys monomer No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.13973708 3.20089984 1.75245212 - 2 H 1.0000 -0.06964414 2.69161226 2.63651392 - 3 H 1.0000 0.44192967 4.04088725 1.78263336 - 4 H 1.0000 -1.11328075 3.45416974 1.56447449 + 1 N 7.0000 -0.14492127 3.19133341 1.74927739 + 2 H 1.0000 -0.08108273 2.67447648 2.62988632 + 3 H 1.0000 0.43837541 4.03217414 1.78747807 + 4 H 1.0000 -1.11701669 3.44395061 1.55377310 Atomic Mass ----------- @@ -15089,90 +12922,50 @@ QM/MM of Lys monomer H 1.007825 - Effective nuclear repulsion energy (a.u.) 11.8120988027 + Effective nuclear repulsion energy (a.u.) 11.8030389925 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -3.2487314838 61.5917788784 34.4889858393 + -3.3527006471 61.3970747880 34.4233983470 - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in mm_get_solute_force_quant - in mm_get_solute_force_gen - out mm_get_solute_force_gen - out mm_get_solute_force_quant - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.48514713 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.140 3.201 1.752 7.00 -ATOM 2 H -0.070 2.692 2.637 1.00 -ATOM 3 H 0.442 4.041 1.783 1.00 -ATOM 4 H -1.113 3.454 1.564 1.00 -ATOM 5 H_L 0.184 2.609 1.014 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "full_geometry" - -------------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.13973708 3.20089984 1.75245212 - 2 H 1.0000 -0.06964414 2.69161226 2.63651392 - 3 H 1.0000 0.44192967 4.04088725 1.78263336 - 4 H 1.0000 -1.11328075 3.45416974 1.56447449 - 5 H_L 1.0000 0.18429619 2.60877006 1.01417367 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - H_L 1.007825 - - - Effective nuclear repulsion energy (a.u.) 16.4804991439 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -2.9004621871 66.5216394615 36.4054961865 + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 4 5 + i_ig 19 20 + 21 22 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 NWChem DFT Module ----------------- @@ -15197,9 +12990,9 @@ ATOM 5 H_L 0.184 2.609 1.014 1.00 Maximum number of iterations: 100 AO basis - number of functions: 23 number of shells: 14 - Convergence on energy requested: 1.00E-06 - Convergence on density requested: 1.00E-05 - Convergence on gradient requested: 5.00E-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -15225,7 +13018,7 @@ ATOM 5 H_L 0.184 2.609 1.014 1.00 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -15237,200 +13030,204 @@ ATOM 5 H_L 0.184 2.609 1.014 1.00 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00E-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-08 - Spatial weight screening/radius(au): 1.51E+01 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : QM/MM of Lys monomer - Time prior to 1st pass: 167.2 + Time after variat. SCF: 46.8 + Time prior to 1st pass: 46.8 - #quartets = 5.565E+03 #integrals = 3.621E+04 #direct = 0.0% #cached =100.0% + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% Integral file = ./lys.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 35198 + Max. records in memory = 3 Max. records in file = ****** No. of bits per label = 8 No. of bits per value = 64 Grid_pts file = ./lys.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 37 Max. recs in file = 187715 + Max. records in memory = 37 Max. recs in file = 47642377 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.10 32097685 - Stack Space remaining (MW): 32.76 32763015 + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.4018475977 -7.29E+01 1.85E-04 2.26E-05 169.1 - d= 0,ls=0.0,diis 2 -56.4018522047 -4.61E-06 5.04E-05 2.05E-06 169.7 - d= 0,ls=0.0,diis 3 -56.4018522173 -1.26E-08 2.69E-05 2.01E-06 170.3 - d= 0,ls=0.0,diis 4 -56.4018524123 -1.95E-07 4.27E-06 4.38E-08 170.8 + d= 0,ls=0.0,diis 1 -56.4030767892 -7.27D+01 4.04D-05 1.05D-06 47.4 + d= 0,ls=0.0,diis 2 -56.4030768822 -9.29D-08 2.01D-05 5.88D-07 47.6 + d= 0,ls=0.0,diis 3 -56.4030769266 -4.44D-08 7.30D-06 1.58D-07 47.7 - Total DFT energy = -56.401852412278 - One electron energy = -105.083355182793 - Coulomb energy = 39.820345310106 - Exchange-Corr. energy = -7.619341683453 - Nuclear repulsion energy = 16.480499143863 + Total DFT energy = -56.403076926595 + One electron energy = -104.739027273899 + Coulomb energy = 39.657672278981 + Exchange-Corr. energy = -7.599622693751 + Nuclear repulsion energy = 16.277900762073 - Numeric. integr. density = 9.999999222933 + Numeric. integr. density = 9.999999365212 - Total iterative time = 3.6s + Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 2 Occ=2.000000E+00 E=-1.165688E+00 - MO Center= -1.3E-01, 3.2E+00, 1.7E+00, r^2= 7.0E-01 + Vector 1 Occ=2.000000D+00 E=-1.424161D+01 + MO Center= -1.4D-01, 3.2D+00, 1.7D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.451971 1 N s 2 0.433910 1 N s - 1 -0.208410 1 N s + 1 0.989767 1 N s - Vector 3 Occ=2.000000E+00 E=-7.769724E-01 - MO Center= -9.5E-03, 3.2E+00, 1.6E+00, r^2= 8.6E-01 + Vector 2 Occ=2.000000D+00 E=-1.158138D+00 + MO Center= -1.5D-01, 3.2D+00, 1.7D+00, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.395923 1 N py 5 0.357296 1 N pz - 22 -0.253437 5 H s 8 0.229133 1 N py - 9 0.205885 1 N pz 18 0.178768 3 H s + 6 -0.458697 1 N s 2 -0.433267 1 N s + 1 0.208366 1 N s - Vector 4 Occ=2.000000E+00 E=-7.762617E-01 - MO Center= -2.1E-01, 3.1E+00, 1.9E+00, r^2= 8.8E-01 + Vector 3 Occ=2.000000D+00 E=-7.738423D-01 + MO Center= -2.5D-01, 3.1D+00, 1.9D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -0.364520 1 N pz 4 0.334161 1 N py - 16 -0.253564 2 H s 9 -0.213542 1 N pz - 8 0.195833 1 N py 3 -0.193689 1 N px - 20 0.170800 4 H s + 5 0.356041 1 N pz 4 -0.307060 1 N py + 3 0.245595 1 N px 16 0.244667 2 H s + 9 0.208358 1 N pz 20 -0.193335 4 H s + 8 -0.179711 1 N py - Vector 5 Occ=2.000000E+00 E=-7.756693E-01 - MO Center= -2.1E-01, 3.3E+00, 1.7E+00, r^2= 8.9E-01 + Vector 4 Occ=2.000000D+00 E=-7.733377D-01 + MO Center= -1.0D-01, 3.4D+00, 1.8D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 -0.494824 1 N px 7 -0.289409 1 N px - 20 0.213204 4 H s 18 -0.191681 3 H s - 5 0.152092 1 N pz + 3 0.426564 1 N px 4 0.314485 1 N py + 18 0.256953 3 H s 7 0.249700 1 N px + 8 0.184353 1 N py 20 -0.165703 4 H s - Vector 6 Occ=0.000000E+00 E=-2.260310E-01 - MO Center= -1.6E-01, 3.2E+00, 1.8E+00, r^2= 3.1E+00 + Vector 5 Occ=2.000000D+00 E=-7.645892D-01 + MO Center= -7.6D-02, 3.0D+00, 1.6D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.695087 1 N s 21 -0.708281 4 H s - 17 -0.705912 2 H s 19 -0.703382 3 H s - 23 -0.620965 5 H s 2 0.308382 1 N s + 5 -0.391816 1 N pz 4 -0.296158 1 N py + 22 0.271959 5 H s 9 -0.233073 1 N pz + 3 0.197736 1 N px 8 -0.176336 1 N py - Vector 7 Occ=0.000000E+00 E=-1.531393E-01 - MO Center= -6.7E-01, 3.6E+00, 1.7E+00, r^2= 2.4E+00 + Vector 6 Occ=0.000000D+00 E=-2.297288D-01 + MO Center= -1.1D-01, 3.1D+00, 1.7D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.450134 4 H s 19 -0.900449 3 H s - 7 0.849269 1 N px 17 -0.507030 2 H s - 3 0.432948 1 N px 9 0.299799 1 N pz - 20 0.228406 4 H s 5 0.153059 1 N pz + 6 1.661135 1 N s 23 -0.746547 5 H s + 19 -0.654155 3 H s 17 -0.650395 2 H s + 21 -0.650255 4 H s 2 0.309459 1 N s - Vector 8 Occ=0.000000E+00 E=-1.528543E-01 - MO Center= 1.4E-01, 3.2E+00, 2.3E+00, r^2= 2.4E+00 + Vector 7 Occ=0.000000D+00 E=-1.627214D-01 + MO Center= 6.0D-02, 2.8D+00, 1.3D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -1.367885 2 H s 19 1.122818 3 H s - 8 -0.714569 1 N py 9 0.529754 1 N pz - 4 -0.364004 1 N py 5 0.269728 1 N pz - 21 0.219354 4 H s 16 -0.214766 2 H s - 18 0.175741 3 H s 7 -0.152038 1 N px + 23 1.424905 5 H s 9 0.640244 1 N pz + 21 -0.559134 4 H s 17 -0.545659 2 H s + 19 -0.532084 3 H s 8 0.506532 1 N py + 5 0.339024 1 N pz 7 -0.296038 1 N px + 4 0.268420 1 N py 22 0.249992 5 H s - Vector 9 Occ=0.000000E+00 E=-1.460514E-01 - MO Center= 1.5E-01, 2.7E+00, 1.2E+00, r^2= 2.2E+00 + Vector 8 Occ=0.000000D+00 E=-1.516819D-01 + MO Center= 1.0D-02, 3.8D+00, 1.8D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.637932 5 H s 9 0.673422 1 N pz - 8 0.555955 1 N py 19 -0.536058 3 H s - 17 -0.471399 2 H s 21 -0.434115 4 H s - 5 0.335602 1 N pz 4 0.277232 1 N py - 7 -0.263629 1 N px 22 0.237189 5 H s + 19 1.442850 3 H s 21 -0.897012 4 H s + 7 -0.713848 1 N px 8 -0.542205 1 N py + 17 -0.535220 2 H s 3 -0.364148 1 N px + 4 -0.276696 1 N py 18 0.225696 3 H s - Vector 10 Occ=0.000000E+00 E= 2.884471E-01 - MO Center= -2.0E-01, 3.3E+00, 1.9E+00, r^2= 1.6E+00 + Vector 9 Occ=0.000000D+00 E=-1.512152D-01 + MO Center= -5.3D-01, 3.0D+00, 2.2D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.975765 1 N pz 8 -0.734030 1 N py - 22 -0.694122 5 H s 7 0.480633 1 N px - 5 0.375235 1 N pz 4 0.281024 1 N py - 20 0.268337 4 H s 16 0.258929 2 H s - 14 -0.235597 1 N dyz 18 0.209049 3 H s + 17 1.355696 2 H s 21 -1.141388 4 H s + 9 -0.602028 1 N pz 8 0.493669 1 N py + 7 -0.457263 1 N px 5 -0.306865 1 N pz + 4 0.251630 1 N py 3 -0.233167 1 N px + 16 0.210757 2 H s 19 -0.206613 3 H s - Vector 11 Occ=0.000000E+00 E= 2.973550E-01 - MO Center= -2.0E-01, 3.1E+00, 1.7E+00, r^2= 1.6E+00 + Vector 10 Occ=0.000000D+00 E= 2.987905D-01 + MO Center= -1.3D-01, 3.2D+00, 1.8D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.939867 1 N px 8 0.893502 1 N py - 18 -0.682067 3 H s 3 -0.368068 1 N px - 4 -0.347523 1 N py 20 0.343775 4 H s - 16 0.297050 2 H s 11 -0.245841 1 N dxy - 9 -0.198457 1 N pz + 7 -1.103908 1 N px 9 0.646309 1 N pz + 20 -0.501604 4 H s 3 0.439481 1 N px + 22 0.436282 5 H s 18 0.361589 3 H s + 16 -0.317116 2 H s 5 -0.269328 1 N pz + 14 0.211128 1 N dyz - Vector 12 Occ=0.000000E+00 E= 2.982137E-01 - MO Center= -2.4E-02, 3.2E+00, 1.7E+00, r^2= 1.6E+00 + Vector 11 Occ=0.000000D+00 E= 2.998075D-01 + MO Center= -5.4D-02, 3.2D+00, 1.6D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.856730 1 N pz 7 -0.775061 1 N px - 8 0.627742 1 N py 16 0.595645 2 H s - 20 -0.564597 4 H s 5 0.333466 1 N pz - 3 0.302504 1 N px 4 -0.244631 1 N py - 10 -0.152995 1 N dxx + 9 0.931791 1 N pz 8 -0.692584 1 N py + 16 -0.639386 2 H s 7 0.631396 1 N px + 20 0.504414 4 H s 5 -0.363857 1 N pz + 4 0.268216 1 N py 3 -0.244815 1 N px + 14 0.161828 1 N dyz - Vector 13 Occ=0.000000E+00 E= 5.302568E-01 - MO Center= -6.2E-01, 3.4E+00, 1.8E+00, r^2= 2.1E+00 + Vector 12 Occ=0.000000D+00 E= 3.003262D-01 + MO Center= -2.5D-01, 3.2D+00, 1.8D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.671933 4 H s 7 -1.245237 1 N px - 17 0.832174 2 H s 3 0.782898 1 N px - 19 0.762189 3 H s 20 0.629480 4 H s - 9 -0.598826 1 N pz 5 0.376729 1 N pz - 16 -0.308295 2 H s 18 -0.281553 3 H s + 8 -1.088432 1 N py 18 0.609778 3 H s + 9 -0.592388 1 N pz 22 -0.549464 5 H s + 4 0.439755 1 N py 7 -0.306107 1 N px + 5 0.250799 1 N pz 11 0.236443 1 N dxy - Vector 14 Occ=0.000000E+00 E= 5.306464E-01 - MO Center= 1.3E-01, 3.3E+00, 2.1E+00, r^2= 2.1E+00 + Vector 13 Occ=0.000000D+00 E= 5.167446D-01 + MO Center= 1.0D-01, 2.8D+00, 1.2D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.428151 3 H s 17 1.425189 2 H s - 8 1.094418 1 N py 9 -0.716772 1 N pz - 4 -0.688445 1 N py 16 -0.536078 2 H s - 18 0.531862 3 H s 7 0.465458 1 N px - 5 0.450667 1 N pz 3 -0.292694 1 N px + 23 -1.805338 5 H s 9 -1.002138 1 N pz + 8 -0.795494 1 N py 22 0.731916 5 H s + 5 0.626460 1 N pz 4 0.497302 1 N py + 21 0.475565 4 H s 17 0.466632 2 H s + 19 0.459731 3 H s 7 0.456482 1 N px - Vector 15 Occ=0.000000E+00 E= 5.388929E-01 - MO Center= -1.6E-02, 3.0E+00, 1.5E+00, r^2= 2.2E+00 + Vector 14 Occ=0.000000D+00 E= 5.312611D-01 + MO Center= -1.4D-03, 3.7D+00, 1.8D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.612880 5 H s 9 1.011106 1 N pz - 8 0.830783 1 N py 19 -0.763548 3 H s - 17 -0.695817 2 H s 21 -0.644857 4 H s - 5 -0.635668 1 N pz 4 -0.522531 1 N py - 22 -0.513584 5 H s 7 -0.390839 1 N px + 19 1.642136 3 H s 7 -1.074469 1 N px + 21 -0.969393 4 H s 8 -0.851489 1 N py + 3 0.677451 1 N px 17 -0.649309 2 H s + 18 -0.621657 3 H s 4 0.536792 1 N py + 20 0.361461 4 H s 16 0.241131 2 H s + + Vector 15 Occ=0.000000D+00 E= 5.317970D-01 + MO Center= -4.6D-01, 3.0D+00, 2.1D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.507843 2 H s 21 1.323281 4 H s + 9 0.914951 1 N pz 7 0.736051 1 N px + 8 -0.731435 1 N py 5 -0.577095 1 N pz + 16 0.567641 2 H s 20 -0.498828 4 H s + 3 -0.464257 1 N px 4 0.461338 1 N py center of mass -------------- - x = -0.26382726 y = 6.04796187 z = 3.31038569 + x = -0.02575455 y = 5.58677781 z = 2.74754724 moments of inertia (a.u.) ------------------ - 9.870534861894 -0.052031765092 -0.083860755336 - -0.052031765092 9.929276031409 0.127216753019 - -0.083860755336 0.127216753019 9.989932020989 + 33.952417131668 5.154297051633 6.469683505438 + 5.154297051633 27.589885116082 -11.592607510473 + 6.469683505438 -11.592607510473 22.262785949645 Multipole analysis of the density --------------------------------- @@ -15439,16 +13236,16 @@ QM/MM of Lys monomer - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 - 1 1 0 0 -0.263993 1.318235 1.318235 -2.900462 - 1 0 1 0 6.045909 -30.237865 -30.237865 66.521639 - 1 0 0 1 3.306943 -16.549277 -16.549277 36.405496 + 1 1 0 0 -0.260413 1.357217 1.357217 -2.974847 + 1 0 1 0 6.004257 -30.129073 -30.129073 66.262404 + 1 0 0 1 3.271340 -16.496462 -16.496462 36.264263 - 2 2 0 0 -3.174143 -4.462129 -4.462129 5.750115 - 2 1 1 0 -1.568739 7.959975 7.959975 -17.488688 - 2 1 0 1 -0.828977 4.343576 4.343576 -9.516129 - 2 0 2 0 33.279600 -186.965922 -186.965922 407.211444 - 2 0 1 1 19.927085 -100.053032 -100.053032 220.033149 - 2 0 0 2 7.630584 -58.861771 -58.861771 125.354125 + 2 2 0 0 -3.197000 -4.515112 -4.515112 5.833225 + 2 1 1 0 -1.560212 8.181201 8.181201 -17.922613 + 2 1 0 1 -0.843310 4.479655 4.479655 -9.802620 + 2 0 2 0 32.800420 -185.709508 -185.709508 404.219437 + 2 0 1 1 19.641813 -99.414117 -99.414117 218.470047 + 2 0 0 2 7.441409 -58.584273 -58.584273 124.609956 Parallel integral file used 1 records with 0 large values @@ -15472,112 +13269,73 @@ QM/MM of Lys monomer atom coordinates gradient x y z x y z - 1 N -0.264065 6.048824 3.311654 0.006017 -0.009157 -0.011337 - 2 H -0.131608 5.086410 4.982289 0.000025 0.005101 -0.012680 - 3 H 0.835126 7.636170 3.368689 -0.007032 -0.012026 -0.001813 - 4 H -2.103796 6.527434 2.956428 0.012454 -0.004199 0.000381 - 5 H_L 0.348269 4.929861 1.916510 -0.011464 0.020281 0.025449 + 1 N -0.273861 6.030746 3.305655 -0.007803 0.013294 0.017615 + 2 H -0.153224 5.054028 4.969765 -0.000054 0.005154 -0.012087 + 3 H 0.828409 7.619704 3.377844 -0.006241 -0.010405 -0.001568 + 4 H -2.110855 6.508123 2.936205 0.012399 -0.004083 0.000738 + 5 H_L 0.377853 4.865329 1.840865 0.001699 -0.003959 -0.004696 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.19 | + | CPU | 0.00 | 0.11 | ---------------------------------------- - | WALL | 0.00 | 0.19 | + | WALL | 0.00 | 0.11 | ---------------------------------------- - in qmmm_link_forces - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - forces on link bond 1 5 - -0.0112698757 0.0203758252 0.0254579559 + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system + in mm_get_solute_force + out mm_get_solute_force ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -56.401852 (-.148083E+06 kjoule/mol) - quantum energy adjusted -0.401852 (-.105506E+04 kjoule/mol) - classical energy 0.059653 (0.156620E+03 kjoule/mol) - total qmmm energy -0.342199 (-.898444E+03 kjoule/mol) + quantum energy -56.403076927 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403076927 (-.105828E+04 kjoule/mol) + classical energy 0.059843991 (0.157120E+03 kjoule/mol) + total qmmm energy -0.343232936 (-.901158E+03 kjoule/mol) ------------------------------------------------------------------------ + in mm_write_restart + out mm_write_restart Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 6 -0.34219914 -5.6E-05 0.00176 0.00091 0.00768 0.01286 181.3 +@ 6 -0.34323294 -4.0D-05 0.00166 0.00077 0.00619 0.01172 60.3 - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.12776887 3.21183477 1.75108468 - 2 H 1.0000 -0.03963138 2.71878524 2.64140531 - 3 H 1.0000 0.45831092 4.04790784 1.75423608 - 4 H 1.0000 -1.10568539 3.46903588 1.57956700 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 11.8122608181 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -2.9883899454 61.8291364336 34.4549982431 - - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces + in task_qmmm_energy + in task_qmmm_energy_sp + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.48682142 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.128 3.212 1.751 7.00 -ATOM 2 H -0.040 2.719 2.641 1.00 -ATOM 3 H 0.458 4.048 1.754 1.00 -ATOM 4 H -1.106 3.469 1.580 1.00 -ATOM 5 H_L 0.188 2.613 1.015 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished + qmmm_energy_gradient doing energy + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + number of active qm atoms 0 + NWChem DFT Module ----------------- @@ -15601,9 +13359,9 @@ ATOM 5 H_L 0.188 2.613 1.015 1.00 Maximum number of iterations: 100 AO basis - number of functions: 23 number of shells: 14 - Convergence on energy requested: 1.00E-06 - Convergence on density requested: 1.00E-05 - Convergence on gradient requested: 5.00E-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -15629,7 +13387,7 @@ ATOM 5 H_L 0.188 2.613 1.015 1.00 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -15641,200 +13399,203 @@ ATOM 5 H_L 0.188 2.613 1.015 1.00 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00E-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-08 - Spatial weight screening/radius(au): 1.51E+01 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : QM/MM of Lys monomer - Time prior to 1st pass: 172.4 + Time after variat. SCF: 48.4 + Time prior to 1st pass: 48.4 - #quartets = 5.565E+03 #integrals = 3.620E+04 #direct = 0.0% #cached =100.0% + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% Integral file = ./lys.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 35198 + Max. records in memory = 3 Max. records in file = ****** No. of bits per label = 8 No. of bits per value = 64 Grid_pts file = ./lys.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 37 Max. recs in file = 187715 + Max. records in memory = 37 Max. recs in file = 47642498 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.10 32097731 - Stack Space remaining (MW): 32.76 32763015 + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.4016975470 -7.29E+01 9.52E-04 5.89E-04 174.4 - d= 0,ls=0.0,diis 2 -56.4018311658 -1.34E-04 9.84E-05 7.67E-06 174.9 - d= 0,ls=0.0,diis 3 -56.4018318475 -6.82E-07 3.38E-05 1.86E-06 175.5 - d= 0,ls=0.0,diis 4 -56.4018320613 -2.14E-07 5.04E-06 5.88E-08 176.0 + d= 0,ls=0.0,diis 1 -56.4030764551 -7.27D+01 5.26D-05 1.74D-06 49.0 + d= 0,ls=0.0,diis 2 -56.4030768657 -4.11D-07 5.26D-06 1.92D-08 49.2 - Total DFT energy = -56.401832061304 - One electron energy = -105.082688261793 - Coulomb energy = 39.819517479996 - Exchange-Corr. energy = -7.619247809028 - Nuclear repulsion energy = 16.480586529520 + Total DFT energy = -56.403076865651 + One electron energy = -104.740665018639 + Coulomb energy = 39.659035309066 + Exchange-Corr. energy = -7.599778613186 + Nuclear repulsion energy = 16.278331457108 - Numeric. integr. density = 9.999999134870 + Numeric. integr. density = 9.999999411037 - Total iterative time = 3.6s + Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 2 Occ=2.000000E+00 E=-1.165702E+00 - MO Center= -1.2E-01, 3.2E+00, 1.7E+00, r^2= 7.0E-01 + Vector 1 Occ=2.000000D+00 E=-1.424156D+01 + MO Center= -1.4D-01, 3.2D+00, 1.7D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.451960 1 N s 2 -0.433910 1 N s - 1 0.208409 1 N s + 1 -0.989767 1 N s - Vector 3 Occ=2.000000E+00 E=-7.773726E-01 - MO Center= -9.5E-02, 3.1E+00, 1.7E+00, r^2= 8.8E-01 + Vector 2 Occ=2.000000D+00 E=-1.158140D+00 + MO Center= -1.5D-01, 3.2D+00, 1.7D+00, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -0.459228 1 N pz 3 0.266798 1 N px - 9 -0.265767 1 N pz 22 0.228977 5 H s - 16 -0.186098 2 H s 7 0.155103 1 N px + 6 0.458681 1 N s 2 0.433262 1 N s + 1 -0.208365 1 N s - Vector 4 Occ=2.000000E+00 E=-7.762440E-01 - MO Center= -2.5E-01, 3.2E+00, 1.8E+00, r^2= 8.9E-01 + Vector 3 Occ=2.000000D+00 E=-7.738313D-01 + MO Center= -2.6D-01, 3.1D+00, 1.9D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -0.378392 1 N py 3 0.306514 1 N px - 8 -0.220752 1 N py 20 -0.217391 4 H s - 5 0.212392 1 N pz 16 0.200619 2 H s - 7 0.179665 1 N px + 5 -0.353591 1 N pz 4 0.290923 1 N py + 3 -0.267752 1 N px 16 -0.240212 2 H s + 9 -0.206943 1 N pz 20 0.201718 4 H s + 8 0.170266 1 N py 7 -0.156650 1 N px - Vector 5 Occ=2.000000E+00 E=-7.753001E-01 - MO Center= -3.7E-02, 3.4E+00, 1.7E+00, r^2= 8.7E-01 + Vector 4 Occ=2.000000D+00 E=-7.733350D-01 + MO Center= -9.1D-02, 3.4D+00, 1.8D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.372085 1 N py 3 0.342018 1 N px - 18 0.258632 3 H s 8 0.216262 1 N py - 7 0.201190 1 N px 5 0.166298 1 N pz + 3 -0.414284 1 N px 4 -0.328439 1 N py + 18 -0.258885 3 H s 7 -0.242509 1 N px + 8 -0.192501 1 N py 20 0.156047 4 H s - Vector 6 Occ=0.000000E+00 E=-2.260454E-01 - MO Center= -1.5E-01, 3.2E+00, 1.8E+00, r^2= 3.1E+00 + Vector 5 Occ=2.000000D+00 E=-7.646038D-01 + MO Center= -7.4D-02, 3.0D+00, 1.6D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -1.694917 1 N s 21 0.718122 4 H s - 17 0.701633 2 H s 19 0.697415 3 H s - 23 0.621110 5 H s 2 -0.308373 1 N s + 5 -0.392282 1 N pz 4 -0.297312 1 N py + 22 0.272022 5 H s 9 -0.233352 1 N pz + 3 0.195038 1 N px 8 -0.177008 1 N py - Vector 7 Occ=0.000000E+00 E=-1.536587E-01 - MO Center= -6.9E-01, 3.5E+00, 1.7E+00, r^2= 2.4E+00 + Vector 6 Occ=0.000000D+00 E=-2.297147D-01 + MO Center= -1.1D-01, 3.1D+00, 1.7D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.448000 4 H s 7 -0.837625 1 N px - 19 0.816561 3 H s 17 0.628008 2 H s - 3 -0.427725 1 N px 9 -0.330981 1 N pz - 20 -0.230198 4 H s 5 -0.168715 1 N pz + 6 -1.661240 1 N s 23 0.746492 5 H s + 19 0.653771 3 H s 17 0.650883 2 H s + 21 0.650322 4 H s 2 -0.309451 1 N s - Vector 8 Occ=0.000000E+00 E=-1.523711E-01 - MO Center= 2.2E-01, 3.4E+00, 2.3E+00, r^2= 2.4E+00 + Vector 7 Occ=0.000000D+00 E=-1.626948D-01 + MO Center= 6.1D-02, 2.8D+00, 1.3D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.289569 2 H s 19 -1.228629 3 H s - 8 0.743940 1 N py 9 -0.473318 1 N pz - 4 0.378373 1 N py 5 -0.240794 1 N pz - 16 0.201450 2 H s 7 0.195020 1 N px - 18 -0.191951 3 H s + 23 -1.425118 5 H s 9 -0.641341 1 N pz + 21 0.556571 4 H s 17 0.548044 2 H s + 19 0.532251 3 H s 8 -0.506369 1 N py + 5 -0.339569 1 N pz 7 0.294205 1 N px + 4 -0.268295 1 N py 22 -0.249975 5 H s - Vector 9 Occ=0.000000E+00 E=-1.460227E-01 - MO Center= 1.4E-01, 2.7E+00, 1.2E+00, r^2= 2.2E+00 + Vector 8 Occ=0.000000D+00 E=-1.516485D-01 + MO Center= 5.7D-02, 3.8D+00, 1.8D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.636937 5 H s 9 0.702195 1 N pz - 17 -0.558018 2 H s 8 0.515387 1 N py - 19 -0.446508 3 H s 21 -0.437172 4 H s - 5 0.349928 1 N pz 7 -0.271415 1 N px - 4 0.256802 1 N py 22 0.237011 5 H s + 19 -1.452575 3 H s 21 0.831055 4 H s + 7 0.686920 1 N px 17 0.610866 2 H s + 8 0.568921 1 N py 3 0.350359 1 N px + 4 0.290302 1 N py 18 -0.227106 3 H s - Vector 10 Occ=0.000000E+00 E= 2.883047E-01 - MO Center= -2.1E-01, 3.3E+00, 1.9E+00, r^2= 1.6E+00 + Vector 9 Occ=0.000000D+00 E=-1.512266D-01 + MO Center= -5.8D-01, 3.0D+00, 2.2D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.935579 1 N pz 8 -0.890034 1 N py - 22 -0.686490 5 H s 5 0.358889 1 N pz - 18 0.347795 3 H s 4 0.344842 1 N py - 7 0.225117 1 N px 14 -0.221830 1 N dyz - 16 0.211486 2 H s 20 0.165503 4 H s + 17 1.321748 2 H s 21 -1.191750 4 H s + 9 -0.594030 1 N pz 7 -0.498224 1 N px + 8 0.462735 1 N py 5 -0.302800 1 N pz + 3 -0.254024 1 N px 4 0.235869 1 N py + 16 0.205536 2 H s 20 -0.185190 4 H s - Vector 11 Occ=0.000000E+00 E= 2.971711E-01 - MO Center= -2.2E-01, 3.1E+00, 1.7E+00, r^2= 1.6E+00 + Vector 10 Occ=0.000000D+00 E= 2.988328D-01 + MO Center= -1.3D-01, 3.2D+00, 1.8D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.861258 1 N py 7 -0.739703 1 N px - 9 0.662328 1 N pz 18 0.601365 3 H s - 16 -0.506656 2 H s 4 0.337286 1 N py - 3 0.288080 1 N px 5 -0.254495 1 N pz - 20 -0.213635 4 H s 11 0.197357 1 N dxy + 7 -1.105520 1 N px 9 0.641366 1 N pz + 20 -0.499102 4 H s 3 0.439701 1 N px + 22 0.424632 5 H s 18 0.375001 3 H s + 16 -0.321247 2 H s 5 -0.266936 1 N pz + 14 0.209127 1 N dyz 8 -0.154575 1 N py - Vector 12 Occ=0.000000E+00 E= 2.985401E-01 - MO Center= 2.3E-02, 3.2E+00, 1.7E+00, r^2= 1.6E+00 + Vector 11 Occ=0.000000D+00 E= 2.998200D-01 + MO Center= -5.3D-02, 3.2D+00, 1.6D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -1.061645 1 N px 20 -0.663916 4 H s - 9 -0.649811 1 N pz 16 0.458507 2 H s - 8 0.420309 1 N py 3 0.415167 1 N px - 5 0.254115 1 N pz 4 -0.162704 1 N py - 10 -0.162421 1 N dxx + 9 -0.916524 1 N pz 8 0.709346 1 N py + 16 0.636653 2 H s 7 -0.635194 1 N px + 20 -0.507270 4 H s 5 0.357517 1 N pz + 4 -0.275145 1 N py 3 0.246447 1 N px + 14 -0.157849 1 N dyz - Vector 13 Occ=0.000000E+00 E= 5.294255E-01 - MO Center= -6.5E-01, 3.4E+00, 1.7E+00, r^2= 2.0E+00 + Vector 12 Occ=0.000000D+00 E= 3.002574D-01 + MO Center= -2.5D-01, 3.2D+00, 1.8D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.710201 4 H s 7 -1.287062 1 N px - 3 0.808081 1 N px 19 0.765824 3 H s - 17 0.733222 2 H s 20 0.657243 4 H s - 9 -0.502672 1 N pz 5 0.316752 1 N pz - 18 -0.269126 3 H s 16 -0.258260 2 H s + 8 -1.073649 1 N py 9 -0.620726 1 N pz + 18 0.600150 3 H s 22 -0.559334 5 H s + 4 0.434355 1 N py 7 -0.294107 1 N px + 5 0.262216 1 N pz 11 0.234198 1 N dxy - Vector 14 Occ=0.000000E+00 E= 5.313575E-01 - MO Center= 1.5E-01, 3.3E+00, 2.1E+00, r^2= 2.1E+00 + Vector 13 Occ=0.000000D+00 E= 5.167804D-01 + MO Center= 1.0D-01, 2.8D+00, 1.2D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.429432 3 H s 17 1.427424 2 H s - 8 1.119644 1 N py 9 -0.720864 1 N pz - 4 -0.704682 1 N py 16 -0.537587 2 H s - 18 0.531034 3 H s 5 0.453468 1 N pz - 7 0.394168 1 N px 3 -0.247982 1 N px + 23 1.805321 5 H s 9 1.003028 1 N pz + 8 0.795739 1 N py 22 -0.731865 5 H s + 5 -0.627023 1 N pz 4 -0.497439 1 N py + 21 -0.473968 4 H s 17 -0.468298 2 H s + 19 -0.460005 3 H s 7 -0.454302 1 N px - Vector 15 Occ=0.000000E+00 E= 5.389647E-01 - MO Center= 1.8E-02, 3.0E+00, 1.6E+00, r^2= 2.2E+00 + Vector 14 Occ=0.000000D+00 E= 5.313123D-01 + MO Center= 3.3D-02, 3.6D+00, 1.8D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.611014 5 H s 9 1.061529 1 N pz - 8 0.796169 1 N py 17 -0.788722 2 H s - 19 -0.746734 3 H s 5 -0.667669 1 N pz - 21 -0.559454 4 H s 22 -0.514384 5 H s - 4 -0.501554 1 N py 16 0.367299 2 H s + 19 1.649354 3 H s 7 -1.028387 1 N px + 8 -0.893262 1 N py 21 -0.889370 4 H s + 17 -0.739581 2 H s 3 0.648420 1 N px + 18 -0.623786 3 H s 4 0.563159 1 N py + 20 0.331886 4 H s 16 0.275672 2 H s + + Vector 15 Occ=0.000000D+00 E= 5.317859D-01 + MO Center= -4.9D-01, 3.1D+00, 2.1D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.466575 2 H s 21 1.378594 4 H s + 9 0.901106 1 N pz 7 0.800515 1 N px + 8 -0.679094 1 N py 5 -0.568347 1 N pz + 16 0.552778 2 H s 20 -0.518963 4 H s + 3 -0.504913 1 N px 4 0.428330 1 N py center of mass -------------- - x = -0.24018939 y = 6.06963623 z = 3.30753126 + x = -0.02455831 y = 5.58779105 z = 2.74717184 moments of inertia (a.u.) ------------------ - 9.830368162266 -0.021698862260 -0.056127773123 - -0.021698862260 9.975534098899 0.141819774511 - -0.056127773123 0.141819774511 9.983779440882 + 33.959754703780 5.150481332162 6.457020261203 + 5.150481332162 27.573409744065 -11.599083412329 + 6.457020261203 -11.599083412329 22.266780906089 Multipole analysis of the density --------------------------------- @@ -15843,32 +13604,38 @@ QM/MM of Lys monomer - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 - 1 1 0 0 -0.236111 1.198647 1.198647 -2.633405 - 1 0 1 0 6.072381 -30.347321 -30.347321 66.767023 - 1 0 0 1 3.302584 -16.534825 -16.534825 36.372234 + 1 1 0 0 -0.258481 1.348958 1.348958 -2.956397 + 1 0 1 0 6.005709 -30.136029 -30.136029 66.277766 + 1 0 0 1 3.271011 -16.493959 -16.493959 36.258929 - 2 2 0 0 -3.166500 -4.411036 -4.411036 5.655571 - 2 1 1 0 -1.423714 7.269407 7.269407 -15.962527 - 2 1 0 1 -0.750837 3.950489 3.950489 -8.651815 - 2 0 2 0 33.574559 -188.282156 -188.282156 410.138871 - 2 0 1 1 19.979684 -100.324607 -100.324607 220.628898 - 2 0 0 2 7.606171 -58.766975 -58.766975 125.140120 + 2 2 0 0 -3.197654 -4.510742 -4.510742 5.823829 + 2 1 1 0 -1.549658 8.133554 8.133554 -17.816766 + 2 1 0 1 -0.837271 4.451868 4.451868 -9.741007 + 2 0 2 0 32.816824 -185.792978 -185.792978 404.402779 + 2 0 1 1 19.644306 -99.421829 -99.421829 218.487965 + 2 0 0 2 7.439420 -58.567884 -58.567884 124.575188 Parallel integral file used 1 records with 0 large values + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -56.401832 (-.148083E+06 kjoule/mol) - quantum energy adjusted -0.401832 (-.105501E+04 kjoule/mol) - classical energy 0.059506 (0.156232E+03 kjoule/mol) - total qmmm energy -0.342326 (-.898778E+03 kjoule/mol) + quantum energy -56.403076866 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403076866 (-.105828E+04 kjoule/mol) + classical energy 0.059829659 (0.157083E+03 kjoule/mol) + total qmmm energy -0.343247207 (-.901196E+03 kjoule/mol) ------------------------------------------------------------------------ + in mm_write_restart + out mm_write_restart Line search: - step= 1.00 grad=-2.1E-04 hess= 7.8E-05 energy= -0.342326 mode=downhill - new step= 1.31 predicted energy= -0.342334 + step= 1.00 grad=-1.4D-05 hess= 1.9D-07 energy= -0.343247 mode=restrict + new step= 4.00 predicted energy= -0.343288 -------- Step 7 @@ -15882,10 +13649,10 @@ QM/MM of Lys monomer No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.12400057 3.21527773 1.75065413 - 2 H 1.0000 -0.03018158 2.72734091 2.64294542 - 3 H 1.0000 0.46346872 4.05011834 1.74529492 - 4 H 1.0000 -1.10329391 3.47371663 1.58431902 + 1 N 7.0000 -0.14155686 3.19423903 1.74812569 + 2 H 1.0000 -0.07343958 2.68063166 2.63078305 + 3 H 1.0000 0.44238699 4.03436883 1.78097301 + 4 H 1.0000 -1.11414836 3.44693273 1.55648841 Atomic Mass ----------- @@ -15894,90 +13661,50 @@ QM/MM of Lys monomer H 1.007825 - Effective nuclear repulsion energy (a.u.) 11.8110038395 + Effective nuclear repulsion energy (a.u.) 11.8040126622 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -2.9064189262 61.9038707261 34.4442969239 + -3.2807513296 61.4569248480 34.4026965721 - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in mm_get_solute_force_quant - in mm_get_solute_force_gen - out mm_get_solute_force_gen - out mm_get_solute_force_quant - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.48738501 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.124 3.215 1.751 7.00 -ATOM 2 H -0.030 2.727 2.643 1.00 -ATOM 3 H 0.463 4.050 1.745 1.00 -ATOM 4 H -1.103 3.474 1.584 1.00 -ATOM 5 H_L 0.189 2.614 1.015 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "full_geometry" - -------------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.12400057 3.21527773 1.75065413 - 2 H 1.0000 -0.03018158 2.72734091 2.64294542 - 3 H 1.0000 0.46346872 4.05011834 1.74529492 - 4 H 1.0000 -1.10329391 3.47371663 1.58431902 - 5 H_L 1.0000 0.18896518 2.61437230 1.01469530 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - H_L 1.007825 - - - Effective nuclear repulsion energy (a.u.) 16.4792635263 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -2.5493265100 66.8443180074 36.3617930090 + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 4 5 + i_ig 19 20 + 21 22 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 NWChem DFT Module ----------------- @@ -16002,9 +13729,9 @@ ATOM 5 H_L 0.189 2.614 1.015 1.00 Maximum number of iterations: 100 AO basis - number of functions: 23 number of shells: 14 - Convergence on energy requested: 1.00E-06 - Convergence on density requested: 1.00E-05 - Convergence on gradient requested: 5.00E-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -16030,7 +13757,7 @@ ATOM 5 H_L 0.189 2.614 1.015 1.00 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -16042,200 +13769,207 @@ ATOM 5 H_L 0.189 2.614 1.015 1.00 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00E-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-08 - Spatial weight screening/radius(au): 1.51E+01 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : QM/MM of Lys monomer - Time prior to 1st pass: 176.2 + Time after variat. SCF: 49.2 + Time prior to 1st pass: 49.2 - #quartets = 5.565E+03 #integrals = 3.621E+04 #direct = 0.0% #cached =100.0% + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% Integral file = ./lys.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 35198 + Max. records in memory = 3 Max. records in file = ****** No. of bits per label = 8 No. of bits per value = 64 Grid_pts file = ./lys.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 37 Max. recs in file = 187715 + Max. records in memory = 37 Max. recs in file = 47641728 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.10 32097685 - Stack Space remaining (MW): 32.76 32763015 + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.4018104053 -7.29E+01 3.00E-04 5.83E-05 178.1 - d= 0,ls=0.0,diis 2 -56.4018236345 -1.32E-05 3.51E-05 8.95E-07 178.6 - d= 0,ls=0.0,diis 3 -56.4018236749 -4.03E-08 1.74E-05 5.89E-07 179.2 - d= 0,ls=0.0,diis 4 -56.4018237295 -5.46E-08 4.72E-06 6.73E-08 179.8 + d= 0,ls=0.0,diis 1 -56.4030729870 -7.27D+01 1.58D-04 1.58D-05 49.8 + d= 0,ls=0.0,diis 2 -56.4030766735 -3.69D-06 2.35D-05 3.45D-07 50.0 + d= 0,ls=0.0,diis 3 -56.4030766614 1.22D-08 1.34D-05 4.89D-07 50.1 + d= 0,ls=0.0,diis 4 -56.4030767093 -4.79D-08 2.17D-06 1.14D-08 50.3 - Total DFT energy = -56.401823729496 - One electron energy = -105.080414438322 - Coulomb energy = 39.818443544712 - Exchange-Corr. energy = -7.619116362163 - Nuclear repulsion energy = 16.479263526277 + Total DFT energy = -56.403076709288 + One electron energy = -104.742684553505 + Coulomb energy = 39.660006325225 + Exchange-Corr. energy = -7.599895872082 + Nuclear repulsion energy = 16.279497391073 - Numeric. integr. density = 9.999999492655 + Numeric. integr. density = 9.999999547239 - Total iterative time = 3.7s + Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 2 Occ=2.000000E+00 E=-1.165653E+00 - MO Center= -1.1E-01, 3.2E+00, 1.7E+00, r^2= 7.0E-01 + Vector 1 Occ=2.000000D+00 E=-1.424159D+01 + MO Center= -1.4D-01, 3.2D+00, 1.7D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.451994 1 N s 2 0.433899 1 N s - 1 -0.208406 1 N s + 1 0.989767 1 N s - Vector 3 Occ=2.000000E+00 E=-7.777186E-01 - MO Center= -9.9E-02, 3.1E+00, 1.7E+00, r^2= 8.9E-01 + Vector 2 Occ=2.000000D+00 E=-1.158194D+00 + MO Center= -1.4D-01, 3.2D+00, 1.7D+00, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.446962 1 N pz 3 -0.288667 1 N px - 9 0.258626 1 N pz 22 -0.221028 5 H s - 16 0.184170 2 H s 7 -0.168004 1 N px + 6 0.458645 1 N s 2 0.433272 1 N s + 1 -0.208366 1 N s - Vector 4 Occ=2.000000E+00 E=-7.761776E-01 - MO Center= -2.7E-01, 3.2E+00, 1.8E+00, r^2= 8.9E-01 + Vector 3 Occ=2.000000D+00 E=-7.738452D-01 + MO Center= -2.9D-01, 3.2D+00, 1.9D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.351706 1 N py 3 -0.325964 1 N px - 5 -0.228365 1 N pz 20 0.224362 4 H s - 8 0.205285 1 N py 16 -0.202384 2 H s - 7 -0.191285 1 N px + 5 -0.339004 1 N pz 3 -0.331886 1 N px + 4 0.237252 1 N py 20 0.224383 4 H s + 16 -0.222358 2 H s 9 -0.198442 1 N pz + 7 -0.194190 1 N px - Vector 5 Occ=2.000000E+00 E=-7.748862E-01 - MO Center= -1.1E-02, 3.4E+00, 1.7E+00, r^2= 8.7E-01 + Vector 4 Occ=2.000000D+00 E=-7.733640D-01 + MO Center= -5.5D-02, 3.4D+00, 1.8D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.399175 1 N py 3 0.303960 1 N px - 18 0.258429 3 H s 8 0.231867 1 N py - 7 0.178988 1 N px 5 0.178050 1 N pz + 3 -0.369011 1 N px 4 -0.366470 1 N py + 18 -0.260728 3 H s 7 -0.215975 1 N px + 8 -0.214679 1 N py - Vector 6 Occ=0.000000E+00 E=-2.260803E-01 - MO Center= -1.5E-01, 3.3E+00, 1.8E+00, r^2= 3.1E+00 + Vector 5 Occ=2.000000D+00 E=-7.646895D-01 + MO Center= -6.9D-02, 3.0D+00, 1.6D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -1.694563 1 N s 21 0.721030 4 H s - 17 0.700266 2 H s 19 0.695684 3 H s - 23 0.620844 5 H s 2 -0.308374 1 N s + 5 -0.393586 1 N pz 4 -0.300610 1 N py + 22 0.272156 5 H s 9 -0.234114 1 N pz + 3 0.187227 1 N px 8 -0.178905 1 N py - Vector 7 Occ=0.000000E+00 E=-1.538511E-01 - MO Center= -6.8E-01, 3.5E+00, 1.8E+00, r^2= 2.4E+00 + Vector 6 Occ=0.000000D+00 E=-2.296940D-01 + MO Center= -1.1D-01, 3.1D+00, 1.7D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.443083 4 H s 7 -0.838029 1 N px - 19 0.817243 3 H s 17 0.634441 2 H s - 3 -0.428197 1 N px 9 -0.328965 1 N pz - 20 -0.230137 4 H s 5 -0.167634 1 N pz + 6 -1.661456 1 N s 23 0.746350 5 H s + 19 0.652874 3 H s 17 0.652210 2 H s + 21 0.650286 4 H s 2 -0.309454 1 N s - Vector 8 Occ=0.000000E+00 E=-1.522917E-01 - MO Center= 2.3E-01, 3.4E+00, 2.2E+00, r^2= 2.4E+00 + Vector 7 Occ=0.000000D+00 E=-1.626418D-01 + MO Center= 6.7D-02, 2.8D+00, 1.3D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -1.275352 2 H s 19 1.240807 3 H s - 8 -0.753239 1 N py 9 0.461174 1 N pz - 4 -0.383003 1 N py 5 0.234635 1 N pz - 16 -0.198996 2 H s 18 0.193926 3 H s - 7 -0.188027 1 N px + 23 -1.425640 5 H s 9 -0.644563 1 N pz + 17 0.555073 2 H s 21 0.548273 4 H s + 19 0.533432 3 H s 8 -0.506042 1 N py + 5 -0.341210 1 N pz 7 0.288241 1 N px + 4 -0.268044 1 N py 22 -0.249939 5 H s - Vector 9 Occ=0.000000E+00 E=-1.459985E-01 - MO Center= 1.3E-01, 2.7E+00, 1.2E+00, r^2= 2.2E+00 + Vector 8 Occ=0.000000D+00 E=-1.516060D-01 + MO Center= 2.1D-01, 3.7D+00, 2.0D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.635015 5 H s 9 0.711693 1 N pz - 17 -0.586735 2 H s 8 0.500756 1 N py - 21 -0.438339 4 H s 19 -0.414367 3 H s - 5 0.354669 1 N pz 7 -0.274453 1 N px - 4 0.249438 1 N py 22 0.236616 5 H s + 19 1.440857 3 H s 17 -0.913307 2 H s + 8 -0.663660 1 N py 7 -0.544108 1 N px + 21 -0.514943 4 H s 4 -0.338619 1 N py + 3 -0.277444 1 N px 9 0.277319 1 N pz + 18 0.225009 3 H s - Vector 10 Occ=0.000000E+00 E= 2.881223E-01 - MO Center= -2.1E-01, 3.3E+00, 1.9E+00, r^2= 1.6E+00 + Vector 9 Occ=0.000000D+00 E=-1.512558D-01 + MO Center= -7.2D-01, 3.1D+00, 2.0D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.929383 1 N py 9 -0.908145 1 N pz - 22 -0.678524 5 H s 18 0.384592 3 H s - 4 0.361364 1 N py 5 0.348319 1 N pz - 14 -0.215999 1 N dyz 16 0.192677 2 H s - 7 0.152922 1 N px + 21 1.362724 4 H s 17 -1.128460 2 H s + 7 0.654494 1 N px 9 0.538005 1 N pz + 3 0.333614 1 N px 8 -0.312002 1 N py + 5 0.274291 1 N pz 19 -0.228611 3 H s + 20 0.211762 4 H s 16 -0.175583 2 H s - Vector 11 Occ=0.000000E+00 E= 2.972707E-01 - MO Center= -2.2E-01, 3.2E+00, 1.7E+00, r^2= 1.6E+00 + Vector 10 Occ=0.000000D+00 E= 2.989286D-01 + MO Center= -1.3D-01, 3.1D+00, 1.8D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.846497 1 N py 9 0.790205 1 N pz - 7 -0.626980 1 N px 16 -0.565831 2 H s - 18 0.561111 3 H s 4 0.332025 1 N py - 5 -0.302994 1 N pz 3 0.243251 1 N px - 11 0.176266 1 N dxy 14 0.174086 1 N dyz + 7 -1.109150 1 N px 9 0.612772 1 N pz + 20 -0.487650 4 H s 3 0.439654 1 N px + 18 0.428702 3 H s 22 0.373771 5 H s + 16 -0.334281 2 H s 8 -0.265213 1 N py + 5 -0.253818 1 N pz 14 0.199230 1 N dyz - Vector 12 Occ=0.000000E+00 E= 2.987461E-01 - MO Center= 3.0E-02, 3.2E+00, 1.7E+00, r^2= 1.6E+00 + Vector 11 Occ=0.000000D+00 E= 2.998320D-01 + MO Center= -5.3D-02, 3.2D+00, 1.6D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -1.145001 1 N px 20 -0.688708 4 H s - 9 -0.539268 1 N pz 3 0.447676 1 N px - 16 0.393557 2 H s 8 0.350574 1 N py - 5 0.212167 1 N pz 18 0.195151 3 H s - 10 -0.163200 1 N dxx + 8 0.823749 1 N py 9 -0.811088 1 N pz + 7 -0.639422 1 N px 16 0.615555 2 H s + 20 -0.516848 4 H s 4 -0.322241 1 N py + 5 0.313637 1 N pz 3 0.249320 1 N px + 18 -0.155030 3 H s - Vector 13 Occ=0.000000E+00 E= 5.291046E-01 - MO Center= -6.6E-01, 3.4E+00, 1.7E+00, r^2= 2.0E+00 + Vector 12 Occ=0.000000D+00 E= 3.000420D-01 + MO Center= -2.4D-01, 3.2D+00, 1.8D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.718607 4 H s 7 -1.293511 1 N px - 3 0.811688 1 N px 19 0.755162 3 H s - 17 0.719306 2 H s 20 0.664089 4 H s - 9 -0.483221 1 N pz 5 0.304654 1 N pz - 18 -0.261243 3 H s 16 -0.249474 2 H s + 8 -0.963573 1 N py 9 -0.776466 1 N pz + 22 -0.592791 5 H s 18 0.549342 3 H s + 4 0.392634 1 N py 5 0.324173 1 N pz + 7 -0.277111 1 N px 11 0.224227 1 N dxy + 14 -0.175553 1 N dyz - Vector 14 Occ=0.000000E+00 E= 5.314924E-01 - MO Center= 1.6E-01, 3.4E+00, 2.1E+00, r^2= 2.1E+00 + Vector 13 Occ=0.000000D+00 E= 5.168479D-01 + MO Center= 1.0D-01, 2.8D+00, 1.2D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.439617 3 H s 17 -1.416748 2 H s - 8 -1.127932 1 N py 9 0.712981 1 N pz - 4 0.709981 1 N py 18 -0.534649 3 H s - 16 0.533622 2 H s 5 -0.448570 1 N pz - 7 -0.384639 1 N px 3 0.242029 1 N px + 23 1.805295 5 H s 9 1.005723 1 N pz + 8 0.796477 1 N py 22 -0.731722 5 H s + 5 -0.628705 1 N pz 4 -0.497835 1 N py + 17 -0.473393 2 H s 21 -0.468989 4 H s + 19 -0.460950 3 H s 7 -0.447570 1 N px - Vector 15 Occ=0.000000E+00 E= 5.389724E-01 - MO Center= 2.5E-02, 3.0E+00, 1.6E+00, r^2= 2.2E+00 + Vector 14 Occ=0.000000D+00 E= 5.313810D-01 + MO Center= 1.4D-01, 3.5D+00, 2.0D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.608604 5 H s 9 1.076141 1 N pz - 17 -0.818491 2 H s 8 0.782602 1 N py - 19 -0.735097 3 H s 5 -0.676910 1 N pz - 21 -0.538627 4 H s 22 -0.513643 5 H s - 4 -0.493231 1 N py 16 0.378408 2 H s + 19 -1.604015 3 H s 17 1.125913 2 H s + 8 1.046975 1 N py 7 0.759724 1 N px + 4 -0.660133 1 N py 18 0.604549 3 H s + 9 -0.490039 1 N pz 3 -0.479038 1 N px + 21 0.467599 4 H s 16 -0.423197 2 H s + + Vector 15 Occ=0.000000D+00 E= 5.317530D-01 + MO Center= -5.9D-01, 3.2D+00, 1.9D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.572969 4 H s 17 -1.198884 2 H s + 7 1.061858 1 N px 9 0.791312 1 N pz + 3 -0.669731 1 N px 20 -0.590370 4 H s + 5 -0.499051 1 N pz 16 0.453764 2 H s + 8 -0.400265 1 N py 19 -0.383702 3 H s center of mass -------------- - x = -0.23274718 y = 6.07646249 z = 3.30663433 + x = -0.02096962 y = 5.59083079 z = 2.74604565 moments of inertia (a.u.) ------------------ - 9.819605502143 -0.012637752246 -0.047288416177 - -0.012637752246 9.992194468397 0.146111999476 - -0.047288416177 0.146111999476 9.982894779765 + 33.982029258344 5.138889285872 6.419060894666 + 5.138889285872 27.524304417515 -11.618507215228 + 6.419060894666 -11.618507215228 22.279067277403 Multipole analysis of the density --------------------------------- @@ -16244,16 +13978,16 @@ QM/MM of Lys monomer - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 - 1 1 0 0 -0.227319 1.161004 1.161004 -2.549327 - 1 0 1 0 6.080751 -30.381783 -30.381783 66.844318 - 1 0 0 1 3.301245 -16.530274 -16.530274 36.361793 + 1 1 0 0 -0.252836 1.324106 1.324106 -2.901048 + 1 0 1 0 6.009962 -30.156945 -30.156945 66.323852 + 1 0 0 1 3.270056 -16.486436 -16.486436 36.242928 - 2 2 0 0 -3.163853 -4.396483 -4.396483 5.629113 - 2 1 1 0 -1.377450 7.050827 7.050827 -15.479104 - 2 1 0 1 -0.726306 3.826921 3.826921 -8.380148 - 2 0 2 0 33.667929 -188.697880 -188.697880 411.063688 - 2 0 1 1 19.996741 -100.410020 -100.410020 220.816781 - 2 0 0 2 7.599110 -58.737668 -58.737668 125.074447 + 2 2 0 0 -3.198939 -4.497509 -4.497509 5.796079 + 2 1 1 0 -1.518867 7.989999 7.989999 -17.498865 + 2 1 0 1 -0.819659 4.368308 4.368308 -9.556275 + 2 0 2 0 32.865326 -186.043888 -186.043888 404.953103 + 2 0 1 1 19.651647 -99.445002 -99.445002 218.541652 + 2 0 0 2 7.434246 -58.518400 -58.518400 124.471045 Parallel integral file used 1 records with 0 large values @@ -16277,112 +14011,73 @@ QM/MM of Lys monomer atom coordinates gradient x y z x y z - 1 N -0.234327 6.075994 3.308257 0.007086 -0.010896 -0.009774 - 2 H -0.057035 5.153927 4.994443 -0.000301 0.005788 -0.013491 - 3 H 0.875829 7.653614 3.298129 -0.007299 -0.013647 -0.002176 - 4 H -2.084923 6.564373 2.993929 0.009901 -0.002984 0.000298 - 5 H_L 0.357092 4.940447 1.917496 -0.009387 0.021739 0.025143 + 1 N -0.267504 6.036237 3.303479 -0.007973 0.013635 0.017124 + 2 H -0.138781 5.065659 4.971459 -0.000035 0.005007 -0.011779 + 3 H 0.835990 7.623852 3.365551 -0.006388 -0.010762 -0.001543 + 4 H -2.105435 6.513758 2.941337 0.012575 -0.004063 0.000800 + 5 H_L 0.379704 4.866927 1.840231 0.001821 -0.003817 -0.004602 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.19 | + | CPU | 0.00 | 0.11 | ---------------------------------------- - | WALL | 0.00 | 0.19 | + | WALL | 0.00 | 0.11 | ---------------------------------------- - in qmmm_link_forces - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - forces on link bond 1 5 - -0.0103315342 0.0210541547 0.0253003444 + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system + in mm_get_solute_force + out mm_get_solute_force ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -56.401824 (-.148083E+06 kjoule/mol) - quantum energy adjusted -0.401824 (-.105499E+04 kjoule/mol) - classical energy 0.059489 (0.156189E+03 kjoule/mol) - total qmmm energy -0.342334 (-.898799E+03 kjoule/mol) + quantum energy -56.403076709 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403076709 (-.105828E+04 kjoule/mol) + classical energy 0.059789176 (0.156976E+03 kjoule/mol) + total qmmm energy -0.343287533 (-.901301E+03 kjoule/mol) ------------------------------------------------------------------------ + in mm_write_restart + out mm_write_restart Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 7 -0.34233443 -1.4E-04 0.00383 0.00170 0.04279 0.07457 190.7 +@ 7 -0.34328753 -5.5D-05 0.00169 0.00074 0.00783 0.01444 63.7 - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.11975584 3.21949155 1.74768081 - 2 H 1.0000 -0.02090119 2.73339372 2.64404657 - 3 H 1.0000 0.46782743 4.05437759 1.73856244 - 4 H 1.0000 -1.09818758 3.47555278 1.58678324 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 11.8073015363 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -2.8148455369 61.9825682528 34.3989805547 - - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces + in task_qmmm_energy + in task_qmmm_energy_sp + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.48641575 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.120 3.219 1.748 7.00 -ATOM 2 H -0.021 2.733 2.644 1.00 -ATOM 3 H 0.468 4.054 1.739 1.00 -ATOM 4 H -1.098 3.476 1.587 1.00 -ATOM 5 H_L 0.191 2.615 1.013 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished + qmmm_energy_gradient doing energy + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + number of active qm atoms 0 + NWChem DFT Module ----------------- @@ -16406,9 +14101,9 @@ ATOM 5 H_L 0.191 2.615 1.013 1.00 Maximum number of iterations: 100 AO basis - number of functions: 23 number of shells: 14 - Convergence on energy requested: 1.00E-06 - Convergence on density requested: 1.00E-05 - Convergence on gradient requested: 5.00E-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -16434,7 +14129,7 @@ ATOM 5 H_L 0.191 2.615 1.013 1.00 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -16446,199 +14141,208 @@ ATOM 5 H_L 0.191 2.615 1.013 1.00 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00E-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-08 - Spatial weight screening/radius(au): 1.51E+01 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : QM/MM of Lys monomer - Time prior to 1st pass: 181.4 + Time after variat. SCF: 51.0 + Time prior to 1st pass: 51.0 - #quartets = 5.565E+03 #integrals = 3.621E+04 #direct = 0.0% #cached =100.0% + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% Integral file = ./lys.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 35198 + Max. records in memory = 3 Max. records in file = ****** No. of bits per label = 8 No. of bits per value = 64 Grid_pts file = ./lys.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 37 Max. recs in file = 187715 + Max. records in memory = 37 Max. recs in file = 47641718 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.10 32097731 - Stack Space remaining (MW): 32.76 32763015 + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.4018570548 -7.29E+01 2.72E-04 4.60E-05 183.3 - d= 0,ls=0.0,diis 2 -56.4018671493 -1.01E-05 4.58E-05 1.62E-06 183.9 - d= 0,ls=0.0,diis 3 -56.4018671246 2.47E-08 2.68E-05 1.91E-06 184.4 - d= 0,ls=0.0,diis 4 -56.4018673099 -1.85E-07 4.26E-06 4.69E-08 185.0 + d= 0,ls=0.0,diis 1 -56.4024327071 -7.27D+01 2.14D-03 2.85D-03 51.6 + d= 0,ls=0.0,diis 2 -56.4031085363 -6.76D-04 2.68D-04 4.20D-05 51.7 + d= 0,ls=0.0,diis 3 -56.4031061874 2.35D-06 1.55D-04 6.84D-05 51.9 + d= 0,ls=0.0,diis 4 -56.4031129320 -6.74D-06 2.21D-05 1.06D-06 52.1 + d= 0,ls=0.0,diis 5 -56.4031130469 -1.15D-07 1.04D-06 1.55D-09 52.2 - Total DFT energy = -56.401867309874 - One electron energy = -105.073647418652 - Coulomb energy = 39.815337236453 - Exchange-Corr. energy = -7.618739451967 - Nuclear repulsion energy = 16.475182324292 + Total DFT energy = -56.403113046900 + One electron energy = -104.714268866874 + Coulomb energy = 39.646580994991 + Exchange-Corr. energy = -7.598267121575 + Nuclear repulsion energy = 16.262841946559 - Numeric. integr. density = 10.000000444459 + Numeric. integr. density = 10.000000918829 - Total iterative time = 3.6s + Total iterative time = 1.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 2 Occ=2.000000E+00 E=-1.165499E+00 - MO Center= -1.1E-01, 3.2E+00, 1.7E+00, r^2= 7.0E-01 + Vector 1 Occ=2.000000D+00 E=-1.424171D+01 + MO Center= -1.1D-01, 3.2D+00, 1.7D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.452134 1 N s 2 0.433888 1 N s - 1 -0.208406 1 N s + 1 0.989770 1 N s - Vector 3 Occ=2.000000E+00 E=-7.776895E-01 - MO Center= -1.9E-01, 3.1E+00, 1.6E+00, r^2= 8.8E-01 + Vector 2 Occ=2.000000D+00 E=-1.157581D+00 + MO Center= -1.0D-01, 3.2D+00, 1.7D+00, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.400678 1 N px 5 -0.321765 1 N pz - 7 0.233543 1 N px 22 0.226944 5 H s - 20 -0.191261 4 H s 9 -0.185464 1 N pz + 6 0.459163 1 N s 2 0.433211 1 N s + 1 -0.208359 1 N s - Vector 4 Occ=2.000000E+00 E=-7.757694E-01 - MO Center= -2.1E-01, 3.1E+00, 1.9E+00, r^2= 8.8E-01 + Vector 3 Occ=2.000000D+00 E=-7.742105D-01 + MO Center= -1.7D-01, 3.2D+00, 1.9D+00, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.416525 1 N pz 3 0.264826 1 N px - 16 0.247868 2 H s 9 0.243698 1 N pz - 4 -0.195938 1 N py 20 -0.187546 4 H s - 7 0.155828 1 N px + 5 0.388356 1 N pz 4 -0.289585 1 N py + 16 0.256114 2 H s 9 0.227219 1 N pz + 3 0.215911 1 N px 20 -0.172913 4 H s + 8 -0.169216 1 N py - Vector 5 Occ=2.000000E+00 E=-7.749841E-01 - MO Center= 3.3E-02, 3.4E+00, 1.7E+00, r^2= 8.6E-01 + Vector 4 Occ=2.000000D+00 E=-7.718539D-01 + MO Center= -1.3D-01, 3.4D+00, 1.7D+00, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -0.474982 1 N py 8 -0.276405 1 N py - 18 -0.267543 3 H s 3 -0.226742 1 N px + 3 0.477339 1 N px 7 0.280414 1 N px + 18 0.224445 3 H s 20 -0.200809 4 H s + 4 0.198340 1 N py - Vector 6 Occ=0.000000E+00 E=-2.261454E-01 - MO Center= -1.4E-01, 3.2E+00, 1.8E+00, r^2= 3.1E+00 + Vector 5 Occ=2.000000D+00 E=-7.643869D-01 + MO Center= -3.2D-03, 3.1D+00, 1.6D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -1.693999 1 N s 17 0.711060 2 H s - 21 0.710806 4 H s 19 0.695179 3 H s - 23 0.620214 5 H s 2 -0.308408 1 N s + 4 -0.397391 1 N py 5 -0.340491 1 N pz + 22 0.265813 5 H s 8 -0.236058 1 N py + 9 -0.202898 1 N pz - Vector 7 Occ=0.000000E+00 E=-1.536178E-01 - MO Center= -4.5E-01, 3.0E+00, 2.3E+00, r^2= 2.4E+00 + Vector 6 Occ=0.000000D+00 E=-2.300302D-01 + MO Center= -7.6D-02, 3.2D+00, 1.7D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -1.374305 2 H s 21 1.096950 4 H s - 9 0.610622 1 N pz 8 -0.489604 1 N py - 7 0.446416 1 N px 5 0.311664 1 N pz - 19 0.258880 3 H s 4 -0.249960 1 N py - 3 0.227628 1 N px 16 -0.217056 2 H s + 6 -1.658513 1 N s 23 0.745628 5 H s + 21 0.659039 4 H s 19 0.654101 3 H s + 17 0.639552 2 H s 2 -0.309581 1 N s - Vector 8 Occ=0.000000E+00 E=-1.528216E-01 - MO Center= 3.1E-02, 3.9E+00, 1.8E+00, r^2= 2.4E+00 + Vector 7 Occ=0.000000D+00 E=-1.628543D-01 + MO Center= 1.3D-01, 2.9D+00, 1.2D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.456408 3 H s 21 0.920058 4 H s - 7 0.722517 1 N px 8 0.529291 1 N py - 17 0.462100 2 H s 3 0.368290 1 N px - 4 0.269701 1 N py 18 -0.227128 3 H s + 23 1.414834 5 H s 19 -0.684679 3 H s + 8 0.608113 1 N py 9 0.579974 1 N pz + 21 -0.527334 4 H s 17 -0.410248 2 H s + 4 0.322108 1 N py 5 0.307441 1 N pz + 22 0.248623 5 H s 7 -0.219536 1 N px - Vector 9 Occ=0.000000E+00 E=-1.459677E-01 - MO Center= 1.1E-01, 2.7E+00, 1.1E+00, r^2= 2.2E+00 + Vector 8 Occ=0.000000D+00 E=-1.532813D-01 + MO Center= -2.5D-01, 3.8D+00, 1.7D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.638787 5 H s 9 0.662793 1 N pz - 8 0.545590 1 N py 21 -0.530500 4 H s - 17 -0.472338 2 H s 19 -0.436616 3 H s - 5 0.330378 1 N pz 7 -0.309375 1 N px - 4 0.271725 1 N py 22 0.237018 5 H s + 19 1.285847 3 H s 21 -1.191619 4 H s + 7 -0.825456 1 N px 3 -0.423869 1 N px + 8 -0.346023 1 N py 17 -0.217757 2 H s + 18 0.203462 3 H s 20 -0.189152 4 H s + 4 -0.177768 1 N py - Vector 10 Occ=0.000000E+00 E= 2.883507E-01 - MO Center= -2.0E-01, 3.3E+00, 1.9E+00, r^2= 1.6E+00 + Vector 9 Occ=0.000000D+00 E=-1.504912D-01 + MO Center= -2.0D-01, 3.0D+00, 2.4D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.944233 1 N py 9 -0.892204 1 N pz - 22 -0.679578 5 H s 18 0.383753 3 H s - 4 0.366251 1 N py 5 0.342541 1 N pz - 14 -0.215274 1 N dyz 16 0.183241 2 H s - 7 0.166332 1 N px + 17 1.500017 2 H s 21 -0.825391 4 H s + 9 -0.670738 1 N pz 8 0.542840 1 N py + 19 -0.502588 3 H s 5 -0.341070 1 N pz + 4 0.276037 1 N py 7 -0.272315 1 N px + 16 0.230542 2 H s - Vector 11 Occ=0.000000E+00 E= 2.974597E-01 - MO Center= -2.1E-01, 3.1E+00, 1.7E+00, r^2= 1.6E+00 + Vector 10 Occ=0.000000D+00 E= 2.979771D-01 + MO Center= -2.2D-01, 3.1D+00, 1.8D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.803975 1 N py 9 -0.743676 1 N pz - 7 0.723912 1 N px 18 -0.575468 3 H s - 16 0.529475 2 H s 4 -0.317241 1 N py - 5 0.287340 1 N pz 3 -0.280088 1 N px - 20 0.209038 4 H s 11 -0.187361 1 N dxy + 8 1.137878 1 N py 18 -0.697097 3 H s + 7 0.579189 1 N px 4 -0.461577 1 N py + 22 0.347594 5 H s 11 -0.254263 1 N dxy + 3 -0.225979 1 N px 16 0.208015 2 H s + 20 0.151759 4 H s - Vector 12 Occ=0.000000E+00 E= 2.986132E-01 - MO Center= 3.1E-02, 3.2E+00, 1.7E+00, r^2= 1.6E+00 + Vector 11 Occ=0.000000D+00 E= 3.002985D-01 + MO Center= -4.4D-02, 3.3D+00, 1.6D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -1.090276 1 N px 20 -0.670910 4 H s - 9 -0.614697 1 N pz 16 0.444338 2 H s - 3 0.424412 1 N px 8 0.403055 1 N py - 5 0.242695 1 N pz 10 -0.163408 1 N dxx - 4 -0.156524 1 N py 18 0.151018 3 H s + 9 1.103451 1 N pz 16 -0.660528 2 H s + 7 0.597327 1 N px 20 0.439968 4 H s + 5 -0.433474 1 N pz 8 -0.419383 1 N py + 3 -0.230980 1 N px 22 0.206808 5 H s + 14 0.203773 1 N dyz 4 0.155052 1 N py - Vector 13 Occ=0.000000E+00 E= 5.295233E-01 - MO Center= -4.1E-01, 3.1E+00, 2.1E+00, r^2= 2.1E+00 + Vector 12 Occ=0.000000D+00 E= 3.018011D-01 + MO Center= -6.4D-02, 3.3D+00, 1.9D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.524841 2 H s 21 -1.307242 4 H s - 9 -0.928514 1 N pz 7 -0.763378 1 N px - 8 0.694767 1 N py 5 0.583417 1 N pz - 16 -0.572909 2 H s 20 0.488329 4 H s - 3 0.479802 1 N px 4 -0.436687 1 N py + 7 -1.010324 1 N px 9 0.668681 1 N pz + 22 0.577620 5 H s 20 -0.545324 4 H s + 3 0.402130 1 N px 8 0.401319 1 N py + 5 -0.278497 1 N pz 14 0.207132 1 N dyz + 16 -0.183551 2 H s 4 -0.173944 1 N py - Vector 14 Occ=0.000000E+00 E= 5.307519E-01 - MO Center= -3.2E-02, 3.6E+00, 1.8E+00, r^2= 2.2E+00 + Vector 13 Occ=0.000000D+00 E= 5.164798D-01 + MO Center= 1.3D-01, 2.8D+00, 1.2D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.595319 3 H s 7 -1.091211 1 N px - 21 -1.021051 4 H s 8 -0.806843 1 N py - 17 -0.697750 2 H s 3 0.685794 1 N px - 18 -0.580668 3 H s 4 0.508005 1 N py - 20 0.397497 4 H s 9 0.292867 1 N pz + 23 1.800083 5 H s 9 0.945434 1 N pz + 8 0.902958 1 N py 22 -0.731238 5 H s + 5 -0.590871 1 N pz 4 -0.563152 1 N py + 19 -0.557188 3 H s 21 -0.461906 4 H s + 17 -0.381024 2 H s 7 -0.371585 1 N px - Vector 15 Occ=0.000000E+00 E= 5.388584E-01 - MO Center= -1.1E-02, 3.1E+00, 1.5E+00, r^2= 2.2E+00 + Vector 14 Occ=0.000000D+00 E= 5.292789D-01 + MO Center= -2.1D-01, 3.7D+00, 1.7D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.608683 5 H s 9 0.970058 1 N pz - 8 0.879103 1 N py 19 -0.779462 3 H s - 21 -0.686629 4 H s 17 -0.642333 2 H s - 5 -0.609748 1 N pz 4 -0.554198 1 N py - 22 -0.511814 5 H s 7 -0.383998 1 N px + 19 1.477172 3 H s 21 -1.354219 4 H s + 7 -1.272151 1 N px 3 0.801054 1 N px + 18 -0.554802 3 H s 8 -0.541458 1 N py + 20 0.510489 4 H s 4 0.341064 1 N py + 11 -0.212080 1 N dxy 17 -0.163994 2 H s + + Vector 15 Occ=0.000000D+00 E= 5.323840D-01 + MO Center= -1.9D-01, 3.1D+00, 2.2D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.612747 2 H s 9 -0.978612 1 N pz + 21 -0.968026 4 H s 8 0.890061 1 N py + 19 -0.705243 3 H s 5 0.617858 1 N pz + 16 -0.586374 2 H s 4 -0.562035 1 N py + 7 -0.390087 1 N px 20 0.387318 4 H s center of mass -------------- - x = -0.22437101 y = 6.08403260 z = 3.30178365 + x = 0.02871249 y = 5.62986264 z = 2.73843468 moments of inertia (a.u.) ------------------ - 9.835036354781 -0.016203120621 -0.045999160398 - -0.016203120621 9.996136393669 0.146967988360 - -0.045999160398 0.146967988360 9.978249016688 + 34.445323273342 4.945457747829 5.932077093070 + 4.945457747829 27.031548279294 -11.941967105961 + 5.932077093070 -11.941967105961 22.502971600956 Multipole analysis of the density --------------------------------- @@ -16647,32 +14351,38 @@ QM/MM of Lys monomer - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 - 1 1 0 0 -0.216793 1.118975 1.118975 -2.454743 - 1 0 1 0 6.086137 -30.419372 -30.419372 66.924881 - 1 0 0 1 3.300580 -16.506576 -16.506576 36.313731 + 1 1 0 0 -0.178883 0.981890 0.981890 -2.142663 + 1 0 1 0 6.077212 -30.428435 -30.428435 66.934081 + 1 0 0 1 3.256009 -16.433641 -16.433641 36.123290 - 2 2 0 0 -3.172393 -4.375230 -4.375230 5.578067 - 2 1 1 0 -1.312920 6.802927 6.802927 -14.918775 - 2 1 0 1 -0.692123 3.682966 3.682966 -8.058054 - 2 0 2 0 33.734216 -189.156291 -189.156291 412.046798 - 2 0 1 1 20.011048 -100.389387 -100.389387 220.789822 - 2 0 0 2 7.598801 -58.585022 -58.585022 124.768846 + 2 2 0 0 -3.211039 -4.352734 -4.352734 5.494428 + 2 1 1 0 -1.108971 5.985681 5.985681 -13.080332 + 2 1 0 1 -0.591270 3.235681 3.235681 -7.062632 + 2 0 2 0 33.649863 -189.328294 -189.328294 412.306451 + 2 0 1 1 19.784580 -100.019240 -100.019240 219.823060 + 2 0 0 2 7.355475 -58.176431 -58.176431 123.708337 Parallel integral file used 1 records with 0 large values + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -56.401867 (-.148083E+06 kjoule/mol) - quantum energy adjusted -0.401867 (-.105510E+04 kjoule/mol) - classical energy 0.059497 (0.156209E+03 kjoule/mol) - total qmmm energy -0.342370 (-.898893E+03 kjoule/mol) + quantum energy -56.403113047 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403113047 (-.105837E+04 kjoule/mol) + classical energy 0.059587819 (0.156448E+03 kjoule/mol) + total qmmm energy -0.343525228 (-.901925E+03 kjoule/mol) ------------------------------------------------------------------------ + in mm_write_restart + out mm_write_restart Line search: - step= 1.00 grad=-5.3E-05 hess= 1.7E-05 energy= -0.342370 mode=downhill - new step= 1.58 predicted energy= -0.342376 + step= 1.00 grad=-5.5D-04 hess= 3.1D-04 energy= -0.343525 mode=downhill + new step= 0.88 predicted energy= -0.343530 -------- Step 8 @@ -16686,10 +14396,10 @@ QM/MM of Lys monomer No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.11731148 3.22191811 1.74596859 - 2 H 1.0000 -0.01555701 2.73687928 2.64468068 - 3 H 1.0000 0.47033742 4.05683031 1.73468549 - 4 H 1.0000 -1.09524706 3.47661014 1.58820227 + 1 N 7.0000 -0.11040300 3.21804659 1.74351333 + 2 H 1.0000 -0.00612653 2.73907031 2.63860384 + 3 H 1.0000 0.47790290 4.05875481 1.72513065 + 4 H 1.0000 -1.09040703 3.47514001 1.58233935 Atomic Mass ----------- @@ -16698,90 +14408,50 @@ QM/MM of Lys monomer H 1.007825 - Effective nuclear repulsion energy (a.u.) 11.8050809928 + Effective nuclear repulsion energy (a.u.) 11.7949888141 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -2.7621122959 62.0278868291 34.3728847748 + -2.6294623215 61.9816731060 34.2997873869 - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in mm_get_solute_force_quant - in mm_get_solute_force_gen - out mm_get_solute_force_gen - out mm_get_solute_force_quant - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.48587092 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.117 3.222 1.746 7.00 -ATOM 2 H -0.016 2.737 2.645 1.00 -ATOM 3 H 0.470 4.057 1.735 1.00 -ATOM 4 H -1.095 3.477 1.588 1.00 -ATOM 5 H_L 0.191 2.616 1.012 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "full_geometry" - -------------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.11731148 3.22191811 1.74596859 - 2 H 1.0000 -0.01555701 2.73687928 2.64468068 - 3 H 1.0000 0.47033742 4.05683031 1.73468549 - 4 H 1.0000 -1.09524706 3.47661014 1.58820227 - 5 H_L 1.0000 0.19147139 2.61593135 1.01241322 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - H_L 1.007825 - - - Effective nuclear repulsion energy (a.u.) 16.4727397636 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -2.4002838418 66.9712802781 36.2860683526 + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 4 5 + i_ig 19 20 + 21 22 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 NWChem DFT Module ----------------- @@ -16806,9 +14476,9 @@ ATOM 5 H_L 0.191 2.616 1.012 1.00 Maximum number of iterations: 100 AO basis - number of functions: 23 number of shells: 14 - Convergence on energy requested: 1.00E-06 - Convergence on density requested: 1.00E-05 - Convergence on gradient requested: 5.00E-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -16834,7 +14504,7 @@ ATOM 5 H_L 0.191 2.616 1.012 1.00 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -16846,199 +14516,207 @@ ATOM 5 H_L 0.191 2.616 1.012 1.00 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00E-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-08 - Spatial weight screening/radius(au): 1.51E+01 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : QM/MM of Lys monomer - Time prior to 1st pass: 185.2 + Time after variat. SCF: 52.3 + Time prior to 1st pass: 52.3 - #quartets = 5.565E+03 #integrals = 3.621E+04 #direct = 0.0% #cached =100.0% + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% Integral file = ./lys.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 35196 + Max. records in memory = 3 Max. records in file = ****** No. of bits per label = 8 No. of bits per value = 64 Grid_pts file = ./lys.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 37 Max. recs in file = 187705 + Max. records in memory = 37 Max. recs in file = 47641728 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.10 32097685 - Stack Space remaining (MW): 32.76 32763015 + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.4018779894 -7.29E+01 1.57E-04 1.52E-05 187.1 - d= 0,ls=0.0,diis 2 -56.4018813348 -3.35E-06 2.71E-05 5.62E-07 187.7 - d= 0,ls=0.0,diis 3 -56.4018813239 1.09E-08 1.59E-05 6.86E-07 188.2 - d= 0,ls=0.0,diis 4 -56.4018813905 -6.66E-08 2.38E-06 1.44E-08 188.8 + d= 0,ls=0.0,diis 1 -56.4030971369 -7.27D+01 2.54D-04 4.02D-05 52.9 + d= 0,ls=0.0,diis 2 -56.4031066136 -9.48D-06 4.22D-05 1.01D-06 53.1 + d= 0,ls=0.0,diis 3 -56.4031065266 8.70D-08 2.47D-05 1.93D-06 53.2 + d= 0,ls=0.0,diis 4 -56.4031067175 -1.91D-07 2.21D-06 8.70D-09 53.4 - Total DFT energy = -56.401881390460 - One electron energy = -105.069675418435 - Coulomb energy = 39.813579752686 - Exchange-Corr. energy = -7.618525488274 - Nuclear repulsion energy = 16.472739763562 + Total DFT energy = -56.403106717533 + One electron energy = -104.720800954397 + Coulomb energy = 39.649701316372 + Exchange-Corr. energy = -7.598645350597 + Nuclear repulsion energy = 16.266638271088 - Numeric. integr. density = 9.999999492226 + Numeric. integr. density = 10.000000930289 - Total iterative time = 3.7s + Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 2 Occ=2.000000E+00 E=-1.165406E+00 - MO Center= -1.1E-01, 3.2E+00, 1.7E+00, r^2= 7.0E-01 + Vector 1 Occ=2.000000D+00 E=-1.424168D+01 + MO Center= -1.1D-01, 3.2D+00, 1.7D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.452217 1 N s 2 0.433881 1 N s - 1 -0.208406 1 N s + 1 -0.989769 1 N s - Vector 3 Occ=2.000000E+00 E=-7.778390E-01 - MO Center= -2.2E-01, 3.2E+00, 1.6E+00, r^2= 8.8E-01 + Vector 2 Occ=2.000000D+00 E=-1.157720D+00 + MO Center= -1.1D-01, 3.2D+00, 1.7D+00, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 -0.431302 1 N px 5 0.265765 1 N pz - 7 -0.251380 1 N px 22 -0.217863 5 H s - 20 0.214106 4 H s 4 0.163851 1 N py - 9 0.152839 1 N pz + 6 0.459044 1 N s 2 0.433225 1 N s + 1 -0.208361 1 N s - Vector 4 Occ=2.000000E+00 E=-7.755031E-01 - MO Center= -1.6E-01, 3.2E+00, 1.8E+00, r^2= 9.0E-01 + Vector 3 Occ=2.000000D+00 E=-7.742290D-01 + MO Center= -1.8D-01, 3.2D+00, 1.9D+00, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.450294 1 N pz 3 0.282058 1 N px - 9 0.262632 1 N pz 16 0.212982 2 H s - 20 -0.170095 4 H s 7 0.166112 1 N px + 5 0.383458 1 N pz 4 -0.293078 1 N py + 16 0.254711 2 H s 9 0.224332 1 N pz + 3 0.219967 1 N px 20 -0.175701 4 H s + 8 -0.171282 1 N py - Vector 5 Occ=2.000000E+00 E=-7.748937E-01 - MO Center= 2.6E-02, 3.3E+00, 1.8E+00, r^2= 8.8E-01 + Vector 4 Occ=2.000000D+00 E=-7.720297D-01 + MO Center= -1.3D-01, 3.4D+00, 1.7D+00, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.506287 1 N py 8 0.295425 1 N py - 18 0.252141 3 H s 16 -0.160379 2 H s + 3 0.472864 1 N px 7 0.277642 1 N px + 18 0.229496 3 H s 4 0.214421 1 N py + 20 -0.196903 4 H s - Vector 6 Occ=0.000000E+00 E=-2.261938E-01 - MO Center= -1.3E-01, 3.2E+00, 1.8E+00, r^2= 3.1E+00 + Vector 5 Occ=2.000000D+00 E=-7.645206D-01 + MO Center= -1.2D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -1.693472 1 N s 17 0.717371 2 H s - 21 0.704896 4 H s 19 0.694709 3 H s - 23 0.619683 5 H s 2 -0.308407 1 N s + 4 -0.386320 1 N py 5 -0.349342 1 N pz + 22 0.267660 5 H s 8 -0.229513 1 N py + 9 -0.208089 1 N pz - Vector 7 Occ=0.000000E+00 E=-1.541062E-01 - MO Center= -1.4E-01, 3.0E+00, 2.4E+00, r^2= 2.4E+00 + Vector 6 Occ=0.000000D+00 E=-2.299548D-01 + MO Center= -7.9D-02, 3.2D+00, 1.7D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -1.457067 2 H s 21 0.754747 4 H s - 19 0.671134 3 H s 9 0.636070 1 N pz - 8 -0.603419 1 N py 5 0.325371 1 N pz - 4 -0.308621 1 N py 16 -0.232471 2 H s - 7 0.199382 1 N px + 6 1.659141 1 N s 23 -0.746083 5 H s + 21 -0.658238 4 H s 19 -0.653812 3 H s + 17 -0.640897 2 H s 2 0.309550 1 N s - Vector 8 Occ=0.000000E+00 E=-1.525469E-01 - MO Center= -2.5E-01, 3.8E+00, 1.7E+00, r^2= 2.4E+00 + Vector 7 Occ=0.000000D+00 E=-1.627887D-01 + MO Center= 1.2D-01, 2.9D+00, 1.2D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.318567 3 H s 21 -1.200753 4 H s - 7 -0.817990 1 N px 3 -0.416458 1 N px - 8 -0.369111 1 N py 18 0.205670 3 H s - 20 -0.188402 4 H s 4 -0.187974 1 N py + 23 1.417360 5 H s 19 -0.664727 3 H s + 8 0.596284 1 N py 9 0.588396 1 N pz + 21 -0.534182 4 H s 17 -0.427632 2 H s + 4 0.315785 1 N py 5 0.311789 1 N pz + 22 0.248924 5 H s 7 -0.229912 1 N px - Vector 9 Occ=0.000000E+00 E=-1.459100E-01 - MO Center= 8.9E-02, 2.7E+00, 1.1E+00, r^2= 2.2E+00 + Vector 8 Occ=0.000000D+00 E=-1.530377D-01 + MO Center= -2.4D-01, 3.8D+00, 1.7D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.635851 5 H s 9 0.637093 1 N pz - 21 -0.584361 4 H s 8 0.562813 1 N py - 19 -0.435536 3 H s 17 -0.417187 2 H s - 7 -0.332345 1 N px 5 0.317575 1 N pz - 4 0.280242 1 N py 22 0.236476 5 H s + 19 1.297688 3 H s 21 -1.182892 4 H s + 7 -0.822272 1 N px 3 -0.421810 1 N px + 8 -0.356744 1 N py 17 -0.218707 2 H s + 18 0.204940 3 H s 20 -0.187377 4 H s + 4 -0.183083 1 N py - Vector 10 Occ=0.000000E+00 E= 2.884819E-01 - MO Center= -2.0E-01, 3.3E+00, 1.9E+00, r^2= 1.6E+00 + Vector 9 Occ=0.000000D+00 E=-1.505381D-01 + MO Center= -2.1D-01, 3.0D+00, 2.4D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.952720 1 N py 9 -0.882664 1 N pz - 22 -0.680133 5 H s 18 0.383051 3 H s - 4 0.369062 1 N py 5 0.339033 1 N pz - 14 -0.214786 1 N dyz 16 0.177548 2 H s - 7 0.175016 1 N px 20 0.153170 4 H s + 17 1.493691 2 H s 21 -0.836788 4 H s + 9 -0.663579 1 N pz 8 0.550345 1 N py + 19 -0.505293 3 H s 5 -0.337447 1 N pz + 4 0.279885 1 N py 7 -0.274549 1 N px + 16 0.229796 2 H s - Vector 11 Occ=0.000000E+00 E= 2.975673E-01 - MO Center= -2.0E-01, 3.1E+00, 1.7E+00, r^2= 1.6E+00 + Vector 10 Occ=0.000000D+00 E= 2.981338D-01 + MO Center= -2.2D-01, 3.1D+00, 1.8D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.802950 1 N px 8 0.767775 1 N py - 9 -0.697331 1 N pz 18 -0.585135 3 H s - 16 0.494824 2 H s 3 -0.310141 1 N px - 4 -0.304072 1 N py 5 0.270493 1 N pz - 20 0.258246 4 H s 11 -0.195854 1 N dxy + 8 -1.130427 1 N py 18 0.700370 3 H s + 7 -0.603481 1 N px 4 0.457095 1 N py + 22 -0.333556 5 H s 11 0.255736 1 N dxy + 3 0.234972 1 N px 16 -0.210925 2 H s + 20 -0.163728 4 H s - Vector 12 Occ=0.000000E+00 E= 2.985564E-01 - MO Center= 2.7E-02, 3.2E+00, 1.7E+00, r^2= 1.6E+00 + Vector 11 Occ=0.000000D+00 E= 3.001986D-01 + MO Center= -5.3D-02, 3.3D+00, 1.6D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.035624 1 N px 9 0.673846 1 N pz - 20 0.652077 4 H s 16 -0.484266 2 H s - 8 -0.449102 1 N py 3 -0.402180 1 N px - 5 -0.266591 1 N pz 4 0.175304 1 N py - 10 0.162683 1 N dxx + 9 -1.119919 1 N pz 16 0.664896 2 H s + 7 -0.566774 1 N px 5 0.440704 1 N pz + 20 -0.426334 4 H s 8 0.413734 1 N py + 22 -0.221067 5 H s 3 0.218517 1 N px + 14 -0.209530 1 N dyz 4 -0.152516 1 N py - Vector 13 Occ=0.000000E+00 E= 5.289013E-01 - MO Center= -1.5E-01, 3.0E+00, 2.3E+00, r^2= 2.1E+00 + Vector 12 Occ=0.000000D+00 E= 3.014514D-01 + MO Center= -6.4D-02, 3.3D+00, 1.9D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.706016 2 H s 9 -1.022839 1 N pz - 8 0.868712 1 N py 21 -0.861211 4 H s - 16 -0.653440 2 H s 5 0.641764 1 N pz - 19 -0.626605 3 H s 4 -0.546159 1 N py - 7 -0.351488 1 N px 20 0.308476 4 H s + 7 -1.014035 1 N px 9 0.638160 1 N pz + 22 0.580287 5 H s 20 -0.552089 4 H s + 8 0.434853 1 N py 3 0.403714 1 N px + 5 -0.267374 1 N pz 14 0.203137 1 N dyz + 4 -0.187035 1 N py 16 -0.161967 2 H s - Vector 14 Occ=0.000000E+00 E= 5.310540E-01 - MO Center= -2.4E-01, 3.7E+00, 1.7E+00, r^2= 2.1E+00 + Vector 13 Occ=0.000000D+00 E= 5.165540D-01 + MO Center= 1.2D-01, 2.8D+00, 1.2D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.479287 3 H s 21 1.366477 4 H s - 7 1.268232 1 N px 3 -0.797576 1 N px - 8 0.563817 1 N py 18 0.542913 3 H s - 20 -0.521905 4 H s 4 -0.355069 1 N py - 11 0.217472 1 N dxy + 23 -1.801406 5 H s 9 -0.953074 1 N pz + 8 -0.890312 1 N py 22 0.731695 5 H s + 5 0.595651 1 N pz 4 0.555385 1 N py + 19 0.543995 3 H s 21 0.464338 4 H s + 17 0.391518 2 H s 7 0.382019 1 N px - Vector 15 Occ=0.000000E+00 E= 5.388953E-01 - MO Center= -4.2E-02, 3.1E+00, 1.5E+00, r^2= 2.2E+00 + Vector 14 Occ=0.000000D+00 E= 5.296065D-01 + MO Center= -2.1D-01, 3.7D+00, 1.7D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -1.603176 5 H s 8 -0.914236 1 N py - 9 -0.913309 1 N pz 19 0.774838 3 H s - 21 0.774508 4 H s 4 0.576444 1 N py - 5 0.573926 1 N pz 17 0.554288 2 H s - 22 0.509999 5 H s 7 0.436926 1 N px + 19 -1.480424 3 H s 21 1.352213 4 H s + 7 1.269829 1 N px 3 -0.799743 1 N px + 18 0.555902 3 H s 8 0.547393 1 N py + 20 -0.509781 4 H s 4 -0.344846 1 N py + 11 0.212805 1 N dxy 17 0.162950 2 H s + + Vector 15 Occ=0.000000D+00 E= 5.323947D-01 + MO Center= -1.9D-01, 3.1D+00, 2.2D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.616413 2 H s 9 0.973049 1 N pz + 21 0.966522 4 H s 8 -0.898771 1 N py + 19 0.703194 3 H s 5 -0.614296 1 N pz + 16 0.590248 2 H s 4 0.567427 1 N py + 7 0.387420 1 N px 20 -0.384071 4 H s center of mass -------------- - x = -0.21954799 y = 6.08839229 z = 3.29899114 + x = 0.02281889 y = 5.62523244 z = 2.73933754 moments of inertia (a.u.) ------------------ - 9.844123297614 -0.018323427670 -0.045339752997 - -0.018323427670 9.998658309606 0.147515927648 - -0.045339752997 0.147515927648 9.975715916164 + 34.386726987461 4.970522258815 5.989548000931 + 4.970522258815 27.085566166241 -11.903572451653 + 5.989548000931 -11.903572451653 22.472020594019 Multipole analysis of the density --------------------------------- @@ -17047,16 +14725,16 @@ QM/MM of Lys monomer - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 - 1 1 0 0 -0.210750 1.094767 1.094767 -2.400284 - 1 0 1 0 6.089250 -30.441015 -30.441015 66.971280 - 1 0 0 1 3.300194 -16.492937 -16.492937 36.286068 + 1 1 0 0 -0.187662 1.022483 1.022483 -2.232627 + 1 0 1 0 6.069229 -30.396231 -30.396231 66.861692 + 1 0 0 1 3.257659 -16.439911 -16.439911 36.137482 - 2 2 0 0 -3.177179 -4.363343 -4.363343 5.549508 - 2 1 1 0 -1.275779 6.659840 6.659840 -14.595459 - 2 1 0 1 -0.672484 3.600207 3.600207 -7.872899 - 2 0 2 0 33.772547 -189.420521 -189.420521 412.613589 - 2 0 1 1 20.019288 -100.377373 -100.377373 220.774034 - 2 0 0 2 7.598618 -58.497338 -58.497338 124.593295 + 2 2 0 0 -3.210207 -4.367030 -4.367030 5.523852 + 2 1 1 0 -1.158526 6.225557 6.225557 -13.609641 + 2 1 0 1 -0.618282 3.369634 3.369634 -7.357549 + 2 0 2 0 33.556393 -188.936760 -188.936760 411.429912 + 2 0 1 1 19.768590 -99.951460 -99.951460 219.671510 + 2 0 0 2 7.364177 -58.216358 -58.216358 123.796893 Parallel integral file used 1 records with 0 large values @@ -17080,112 +14758,73 @@ QM/MM of Lys monomer atom coordinates gradient x y z x y z - 1 N -0.221687 6.088542 3.299402 0.003624 -0.008179 -0.014451 - 2 H -0.029398 5.171952 4.997722 0.000013 0.003854 -0.009857 - 3 H 0.888809 7.666298 3.278080 -0.007098 -0.013547 -0.001756 - 4 H -2.069717 6.569841 3.001267 0.012682 -0.003838 0.000899 - 5 H_L 0.361828 4.943393 1.913184 -0.009222 0.021710 0.025165 + 1 N -0.208631 6.081226 3.294762 -0.007795 0.008752 0.020145 + 2 H -0.011577 5.176092 4.986238 -0.000516 0.006476 -0.013658 + 3 H 0.903106 7.669934 3.260024 -0.005099 -0.009458 -0.001481 + 4 H -2.060571 6.567062 2.990188 0.010298 -0.002590 0.000405 + 5 H_L 0.396835 4.880019 1.837695 0.003112 -0.003180 -0.005411 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.19 | + | CPU | 0.00 | 0.11 | ---------------------------------------- - | WALL | 0.00 | 0.19 | + | WALL | 0.00 | 0.11 | ---------------------------------------- - in qmmm_link_forces - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - forces on link bond 1 5 - -0.0101725075 0.0211450036 0.0252314616 + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system + in mm_get_solute_force + out mm_get_solute_force ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -56.401881 (-.148083E+06 kjoule/mol) - quantum energy adjusted -0.401881 (-.105514E+04 kjoule/mol) - classical energy 0.059506 (0.156233E+03 kjoule/mol) - total qmmm energy -0.342376 (-.898907E+03 kjoule/mol) + quantum energy -56.403106718 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403106718 (-.105836E+04 kjoule/mol) + classical energy 0.059576750 (0.156419E+03 kjoule/mol) + total qmmm energy -0.343529968 (-.901938E+03 kjoule/mol) ------------------------------------------------------------------------ + in mm_write_restart + out mm_write_restart Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 8 -0.34237553 -4.1E-05 0.00368 0.00192 0.01455 0.02764 200.2 +@ 8 -0.34352997 -2.4D-04 0.00473 0.00189 0.07022 0.12720 67.4 - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.10994193 3.22535047 1.74543005 - 2 H 1.0000 -0.00385004 2.74633126 2.64432649 - 3 H 1.0000 0.47526214 4.06624203 1.72806011 - 4 H 1.0000 -1.08846269 3.47855724 1.59095066 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 11.8014592743 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -2.6203773377 62.1126170652 34.3577650747 - - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces + in task_qmmm_energy + in task_qmmm_energy_sp + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.48530285 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.110 3.225 1.745 7.00 -ATOM 2 H -0.004 2.746 2.644 1.00 -ATOM 3 H 0.475 4.066 1.728 1.00 -ATOM 4 H -1.088 3.479 1.591 1.00 -ATOM 5 H_L 0.194 2.617 1.012 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished + qmmm_energy_gradient doing energy + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + number of active qm atoms 0 + NWChem DFT Module ----------------- @@ -17209,9 +14848,9 @@ ATOM 5 H_L 0.194 2.617 1.012 1.00 Maximum number of iterations: 100 AO basis - number of functions: 23 number of shells: 14 - Convergence on energy requested: 1.00E-06 - Convergence on density requested: 1.00E-05 - Convergence on gradient requested: 5.00E-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -17237,7 +14876,7 @@ ATOM 5 H_L 0.194 2.617 1.012 1.00 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -17249,202 +14888,206 @@ ATOM 5 H_L 0.194 2.617 1.012 1.00 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00E-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-08 - Spatial weight screening/radius(au): 1.51E+01 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : QM/MM of Lys monomer - Time prior to 1st pass: 190.4 + Time after variat. SCF: 54.1 + Time prior to 1st pass: 54.1 - #quartets = 5.565E+03 #integrals = 3.621E+04 #direct = 0.0% #cached =100.0% + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% Integral file = ./lys.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 35196 + Max. records in memory = 3 Max. records in file = ****** No. of bits per label = 8 No. of bits per value = 64 Grid_pts file = ./lys.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 37 Max. recs in file = 187705 + Max. records in memory = 37 Max. recs in file = 47642052 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.10 32097731 - Stack Space remaining (MW): 32.76 32763015 + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.4019249113 -7.29E+01 3.26E-04 7.11E-05 192.3 - d= 0,ls=0.0,diis 2 -56.4019393833 -1.45E-05 6.11E-05 3.44E-06 192.9 - d= 0,ls=0.0,diis 3 -56.4019395508 -1.68E-07 3.13E-05 1.98E-06 193.4 - d= 0,ls=0.0,diis 4 -56.4019397298 -1.79E-07 8.61E-06 2.18E-07 194.0 + d= 0,ls=0.0,diis 1 -56.4030606796 -7.27D+01 4.07D-04 9.96D-05 54.7 + d= 0,ls=0.0,diis 2 -56.4030821809 -2.15D-05 5.04D-05 2.53D-06 54.8 + d= 0,ls=0.0,diis 3 -56.4030822745 -9.36D-08 2.94D-05 1.67D-06 55.0 + d= 0,ls=0.0,diis 4 -56.4030824240 -1.50D-07 8.15D-06 1.97D-07 55.2 - Total DFT energy = -56.401939729825 - One electron energy = -105.061844217178 - Coulomb energy = 39.809459031782 - Exchange-Corr. energy = -7.618035298697 - Nuclear repulsion energy = 16.468480754268 + Total DFT energy = -56.403082424042 + One electron energy = -104.727282524168 + Coulomb energy = 39.653247735148 + Exchange-Corr. energy = -7.599070698689 + Nuclear repulsion energy = 16.270023063666 - Numeric. integr. density = 9.999999936628 + Numeric. integr. density = 10.000000340883 - Total iterative time = 3.6s + Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 2 Occ=2.000000E+00 E=-1.165239E+00 - MO Center= -1.0E-01, 3.2E+00, 1.7E+00, r^2= 7.0E-01 + Vector 1 Occ=2.000000D+00 E=-1.424165D+01 + MO Center= -1.1D-01, 3.2D+00, 1.7D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.452377 1 N s 2 0.433876 1 N s - 1 -0.208409 1 N s + 1 0.989769 1 N s - Vector 3 Occ=2.000000E+00 E=-7.775801E-01 - MO Center= -1.5E-01, 3.1E+00, 1.6E+00, r^2= 8.7E-01 + Vector 2 Occ=2.000000D+00 E=-1.157844D+00 + MO Center= -1.0D-01, 3.2D+00, 1.7D+00, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.348389 1 N px 5 -0.343888 1 N pz - 22 0.248795 5 H s 4 -0.211016 1 N py - 7 0.202661 1 N px 9 -0.198187 1 N pz - 20 -0.174081 4 H s + 6 0.458926 1 N s 2 0.433238 1 N s + 1 -0.208362 1 N s - Vector 4 Occ=2.000000E+00 E=-7.759294E-01 - MO Center= -2.1E-01, 3.2E+00, 1.9E+00, r^2= 8.8E-01 + Vector 3 Occ=2.000000D+00 E=-7.737490D-01 + MO Center= -3.0D-01, 3.3D+00, 1.7D+00, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.406372 1 N pz 3 0.294739 1 N px - 16 0.240446 2 H s 9 0.237639 1 N pz - 20 -0.197300 4 H s 4 -0.173420 1 N py - 7 0.173054 1 N px + 3 0.494813 1 N px 7 0.289661 1 N px + 20 -0.264003 4 H s 5 0.184489 1 N pz - Vector 5 Occ=2.000000E+00 E=-7.743866E-01 - MO Center= 3.1E-02, 3.4E+00, 1.7E+00, r^2= 8.6E-01 + Vector 4 Occ=2.000000D+00 E=-7.726283D-01 + MO Center= 3.4D-03, 3.3D+00, 1.9D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -0.456795 1 N py 18 -0.273008 3 H s - 3 -0.271983 1 N px 8 -0.266829 1 N py - 7 -0.160066 1 N px + 4 0.389368 1 N py 5 -0.323089 1 N pz + 16 -0.230951 2 H s 8 0.227659 1 N py + 18 0.213875 3 H s 9 -0.189763 1 N pz + 3 0.159436 1 N px - Vector 6 Occ=0.000000E+00 E=-2.262506E-01 - MO Center= -1.2E-01, 3.3E+00, 1.8E+00, r^2= 3.1E+00 + Vector 5 Occ=2.000000D+00 E=-7.646768D-01 + MO Center= -1.2D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.692950 1 N s 17 -0.707642 2 H s - 19 -0.707461 3 H s 21 -0.701837 4 H s - 23 -0.619275 5 H s 2 0.308432 1 N s + 5 0.376854 1 N pz 4 0.356618 1 N py + 22 -0.270447 5 H s 9 0.224604 1 N pz + 8 0.211841 1 N py - Vector 7 Occ=0.000000E+00 E=-1.540536E-01 - MO Center= 2.9E-01, 3.7E+00, 2.0E+00, r^2= 2.4E+00 + Vector 6 Occ=0.000000D+00 E=-2.299200D-01 + MO Center= -7.0D-02, 3.2D+00, 1.7D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.432987 3 H s 17 -0.973446 2 H s - 8 -0.699787 1 N py 7 -0.458343 1 N px - 21 -0.376733 4 H s 4 -0.358030 1 N py - 9 0.326881 1 N pz 3 -0.234705 1 N px - 18 0.227437 3 H s 5 0.167402 1 N pz + 6 -1.659021 1 N s 23 0.750765 5 H s + 17 0.656783 2 H s 21 0.648931 4 H s + 19 0.642207 3 H s 2 -0.309464 1 N s - Vector 8 Occ=0.000000E+00 E=-1.529980E-01 - MO Center= -6.8E-01, 3.2E+00, 2.0E+00, r^2= 2.4E+00 + Vector 7 Occ=0.000000D+00 E=-1.628737D-01 + MO Center= 1.2D-01, 2.8D+00, 1.3D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.373887 4 H s 17 1.071901 2 H s - 7 -0.701451 1 N px 9 -0.525009 1 N pz - 19 0.362221 3 H s 3 -0.357448 1 N px - 5 -0.267409 1 N pz 8 0.215157 1 N py - 20 -0.215002 4 H s 16 0.168833 2 H s + 23 -1.418133 5 H s 9 -0.647975 1 N pz + 19 0.574348 3 H s 17 0.573580 2 H s + 8 -0.531705 1 N py 21 0.496437 4 H s + 5 -0.343438 1 N pz 4 -0.281585 1 N py + 22 -0.249635 5 H s 7 0.227140 1 N px - Vector 9 Occ=0.000000E+00 E=-1.457829E-01 - MO Center= 8.9E-02, 2.7E+00, 1.1E+00, r^2= 2.2E+00 + Vector 8 Occ=0.000000D+00 E=-1.521364D-01 + MO Center= 8.7D-02, 3.2D+00, 2.3D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.635443 5 H s 9 0.664403 1 N pz - 21 -0.574175 4 H s 8 0.528002 1 N py - 17 -0.487478 2 H s 19 -0.374412 3 H s - 7 -0.337365 1 N px 5 0.330989 1 N pz - 4 0.262953 1 N py 22 0.236158 5 H s + 17 1.408598 2 H s 19 -0.977206 3 H s + 8 0.691020 1 N py 9 -0.576285 1 N pz + 21 -0.471591 4 H s 4 0.353255 1 N py + 5 -0.294643 1 N pz 16 0.222232 2 H s + 18 -0.152406 3 H s - Vector 10 Occ=0.000000E+00 E= 2.891071E-01 - MO Center= -1.9E-01, 3.3E+00, 1.9E+00, r^2= 1.6E+00 + Vector 9 Occ=0.000000D+00 E=-1.510864D-01 + MO Center= -5.3D-01, 3.7D+00, 1.7D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.919192 1 N pz 8 0.905134 1 N py - 22 0.690607 5 H s 5 -0.351774 1 N pz - 4 -0.350452 1 N py 18 -0.335271 3 H s - 7 -0.253514 1 N px 14 0.225737 1 N dyz - 16 -0.203118 2 H s 20 -0.184888 4 H s + 21 -1.399363 4 H s 19 1.072572 3 H s + 7 -0.871597 1 N px 3 -0.444139 1 N px + 17 0.273278 2 H s 20 -0.218039 4 H s + 9 -0.169540 1 N pz 18 0.166382 3 H s + 8 -0.163795 1 N py - Vector 11 Occ=0.000000E+00 E= 2.975342E-01 - MO Center= -1.6E-01, 3.1E+00, 1.7E+00, r^2= 1.6E+00 + Vector 10 Occ=0.000000D+00 E= 2.978484D-01 + MO Center= -2.2D-01, 3.1D+00, 1.7D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -1.010022 1 N px 8 -0.700455 1 N py - 18 0.623564 3 H s 9 0.443239 1 N pz - 20 -0.399971 4 H s 3 0.394368 1 N px - 16 -0.340892 2 H s 4 0.278994 1 N py - 11 0.226953 1 N dxy 5 -0.170654 1 N pz + 8 -1.130300 1 N py 18 0.703106 3 H s + 7 -0.627137 1 N px 4 0.454317 1 N py + 22 -0.316146 5 H s 11 0.255580 1 N dxy + 3 0.240509 1 N px 16 -0.221624 2 H s + 20 -0.169863 4 H s - Vector 12 Occ=0.000000E+00 E= 2.982457E-01 - MO Center= -4.0E-04, 3.3E+00, 1.6E+00, r^2= 1.6E+00 + Vector 11 Occ=0.000000D+00 E= 3.001227D-01 + MO Center= 1.1D-02, 3.3D+00, 1.6D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.831914 1 N pz 7 0.804152 1 N px - 8 -0.623801 1 N py 16 -0.594823 2 H s - 20 0.564235 4 H s 5 -0.325529 1 N pz - 3 -0.312876 1 N px 4 0.243534 1 N py - 10 0.154565 1 N dxx + 9 0.865300 1 N pz 7 0.856399 1 N px + 16 -0.583813 2 H s 20 0.574092 4 H s + 8 -0.509887 1 N py 5 -0.340245 1 N pz + 3 -0.332059 1 N px 4 0.198084 1 N py + 10 0.151823 1 N dxx - Vector 13 Occ=0.000000E+00 E= 5.292304E-01 - MO Center= 2.0E-01, 3.5E+00, 2.0E+00, r^2= 2.1E+00 + Vector 12 Occ=0.000000D+00 E= 3.015757D-01 + MO Center= -1.2D-01, 3.3D+00, 1.8D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.608501 3 H s 17 1.165741 2 H s - 8 1.088007 1 N py 4 -0.683708 1 N py - 7 0.656165 1 N px 18 0.602340 3 H s - 9 -0.558735 1 N pz 16 -0.435335 2 H s - 3 -0.412443 1 N px 5 0.351191 1 N pz + 9 -0.943116 1 N pz 7 0.781826 1 N px + 22 -0.629387 5 H s 20 0.393603 4 H s + 5 0.390008 1 N pz 16 0.347576 2 H s + 8 -0.325329 1 N py 3 -0.311109 1 N px + 14 -0.257700 1 N dyz - Vector 14 Occ=0.000000E+00 E= 5.303207E-01 - MO Center= -5.2E-01, 3.3E+00, 1.9E+00, r^2= 2.2E+00 + Vector 13 Occ=0.000000D+00 E= 5.161810D-01 + MO Center= 1.3D-01, 2.8D+00, 1.2D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.553935 4 H s 17 1.174500 2 H s - 7 -1.112461 1 N px 9 -0.785449 1 N pz - 3 0.699802 1 N px 20 0.576463 4 H s - 19 0.516906 3 H s 5 0.493610 1 N pz - 16 -0.445883 2 H s 8 0.268269 1 N py + 23 1.805537 5 H s 9 1.003703 1 N pz + 8 0.833446 1 N py 22 -0.736380 5 H s + 5 -0.626921 1 N pz 4 -0.519632 1 N py + 19 -0.478523 3 H s 17 -0.477345 2 H s + 21 -0.427840 4 H s 7 -0.373987 1 N px - Vector 15 Occ=0.000000E+00 E= 5.388875E-01 - MO Center= -8.2E-02, 3.0E+00, 1.5E+00, r^2= 2.2E+00 + Vector 14 Occ=0.000000D+00 E= 5.306519D-01 + MO Center= -4.1D-02, 3.1D+00, 2.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -1.598147 5 H s 9 -0.978874 1 N pz - 21 0.817810 4 H s 8 -0.801028 1 N py - 17 0.691818 2 H s 5 0.615437 1 N pz - 19 0.603921 3 H s 22 0.507132 5 H s - 7 0.505845 1 N px 4 0.504759 1 N py + 17 1.655217 2 H s 8 1.010927 1 N py + 9 -0.922562 1 N pz 19 -0.908111 3 H s + 21 -0.697692 4 H s 4 -0.637063 1 N py + 16 -0.635307 2 H s 5 0.581316 1 N pz + 18 0.328666 3 H s 20 0.251461 4 H s + + Vector 15 Occ=0.000000D+00 E= 5.320142D-01 + MO Center= -3.4D-01, 3.6D+00, 1.7D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.492866 4 H s 19 -1.349811 3 H s + 7 1.314888 1 N px 3 -0.829473 1 N px + 20 -0.566450 4 H s 18 0.503467 3 H s + 8 0.398953 1 N py 4 -0.251730 1 N py + 11 0.206010 1 N dxy 9 0.158998 1 N pz center of mass -------------- - x = -0.20599499 y = 6.09572029 z = 3.29770588 + x = 0.03017169 y = 5.63540065 z = 2.73604851 moments of inertia (a.u.) ------------------ - 9.865379426651 -0.030745987086 -0.048358316211 - -0.030745987086 9.982737053478 0.136645932893 - -0.048358316211 0.136645932893 9.985674165201 + 34.496310799778 4.952642236319 5.910342485040 + 4.952642236319 26.973531516704 -11.974909166855 + 5.910342485040 -11.974909166855 22.544196413076 Multipole analysis of the density --------------------------------- @@ -17453,32 +15096,38 @@ QM/MM of Lys monomer - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 - 1 1 0 0 -0.198539 1.027618 1.027618 -2.253775 - 1 0 1 0 6.101262 -30.478215 -30.478215 67.057692 - 1 0 0 1 3.297327 -16.486380 -16.486380 36.270086 + 1 1 0 0 -0.176934 0.972193 0.972193 -2.121320 + 1 0 1 0 6.075143 -30.463755 -30.463755 67.002654 + 1 0 0 1 3.259820 -16.419273 -16.419273 36.098367 - 2 2 0 0 -3.191721 -4.332877 -4.332877 5.474033 - 2 1 1 0 -1.198022 6.255423 6.255423 -13.708868 - 2 1 0 1 -0.629945 3.376694 3.376694 -7.383334 - 2 0 2 0 33.930107 -189.879869 -189.879869 413.689846 - 2 0 1 1 20.046992 -100.462725 -100.462725 220.972443 - 2 0 0 2 7.579084 -58.453247 -58.453247 124.485577 + 2 2 0 0 -3.219498 -4.341611 -4.341611 5.463724 + 2 1 1 0 -1.094797 5.934193 5.934193 -12.963183 + 2 1 0 1 -0.585454 3.200833 3.200833 -6.987121 + 2 0 2 0 33.626412 -189.756423 -189.756423 413.139259 + 2 0 1 1 19.803164 -100.047313 -100.047313 219.897790 + 2 0 0 2 7.384942 -58.085693 -58.085693 123.556329 Parallel integral file used 1 records with 0 large values + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -56.401940 (-.148083E+06 kjoule/mol) - quantum energy adjusted -0.401940 (-.105529E+04 kjoule/mol) - classical energy 0.059507 (0.156235E+03 kjoule/mol) - total qmmm energy -0.342433 (-.899058E+03 kjoule/mol) + quantum energy -56.403082424 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403082424 (-.105829E+04 kjoule/mol) + classical energy 0.059528122 (0.156291E+03 kjoule/mol) + total qmmm energy -0.343554302 (-.902002E+03 kjoule/mol) ------------------------------------------------------------------------ + in mm_write_restart + out mm_write_restart Line search: - step= 1.00 grad=-8.2E-05 hess= 2.5E-05 energy= -0.342433 mode=downhill - new step= 1.66 predicted energy= -0.342444 + step= 1.00 grad=-7.7D-05 hess= 5.2D-05 energy= -0.343554 mode=downhill + new step= 0.73 predicted energy= -0.343558 -------- Step 9 @@ -17492,10 +15141,10 @@ QM/MM of Lys monomer No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.10506127 3.22762363 1.74507338 - 2 H 1.0000 0.00390316 2.75259105 2.64409192 - 3 H 1.0000 0.47852365 4.07247516 1.72367230 - 4 H 1.0000 -1.08396958 3.47984674 1.59277084 + 1 N 7.0000 -0.10653183 3.22389963 1.74137039 + 2 H 1.0000 0.00191146 2.74538261 2.64051876 + 3 H 1.0000 0.48048176 4.06203378 1.72010851 + 4 H 1.0000 -1.08606542 3.47756225 1.58589518 Atomic Mass ----------- @@ -17504,90 +15153,50 @@ QM/MM of Lys monomer H 1.007825 - Effective nuclear repulsion energy (a.u.) 11.7988648910 + Effective nuclear repulsion energy (a.u.) 11.7996361725 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -2.5265101050 62.1687316109 34.3477517059 + -2.5499868373 62.0817999050 34.2722882424 - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in mm_get_solute_force_quant - in mm_get_solute_force_gen - out mm_get_solute_force_gen - out mm_get_solute_force_quant - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.4849511 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.105 3.228 1.745 7.00 -ATOM 2 H 0.004 2.753 2.644 1.00 -ATOM 3 H 0.479 4.072 1.724 1.00 -ATOM 4 H -1.084 3.480 1.593 1.00 -ATOM 5 H_L 0.196 2.617 1.012 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "full_geometry" - -------------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.10506127 3.22762363 1.74507338 - 2 H 1.0000 0.00390316 2.75259105 2.64409192 - 3 H 1.0000 0.47852365 4.07247516 1.72367230 - 4 H 1.0000 -1.08396958 3.47984674 1.59277084 - 5 H_L 1.0000 0.19566329 2.61741927 1.01166648 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - H_L 1.007825 - - - Effective nuclear repulsion energy (a.u.) 16.4654582471 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -2.1567600975 67.1149368355 36.2595241518 + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 4 5 + i_ig 19 20 + 21 22 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 NWChem DFT Module ----------------- @@ -17612,9 +15221,9 @@ ATOM 5 H_L 0.196 2.617 1.012 1.00 Maximum number of iterations: 100 AO basis - number of functions: 23 number of shells: 14 - Convergence on energy requested: 1.00E-06 - Convergence on density requested: 1.00E-05 - Convergence on gradient requested: 5.00E-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -17640,7 +15249,7 @@ ATOM 5 H_L 0.196 2.617 1.012 1.00 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -17652,201 +15261,207 @@ ATOM 5 H_L 0.196 2.617 1.012 1.00 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00E-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-08 - Spatial weight screening/radius(au): 1.51E+01 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : QM/MM of Lys monomer - Time prior to 1st pass: 194.2 + Time after variat. SCF: 55.2 + Time prior to 1st pass: 55.2 - #quartets = 5.565E+03 #integrals = 3.621E+04 #direct = 0.0% #cached =100.0% + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% Integral file = ./lys.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 35196 + Max. records in memory = 3 Max. records in file = ****** No. of bits per label = 8 No. of bits per value = 64 Grid_pts file = ./lys.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 37 Max. recs in file = 187705 + Max. records in memory = 37 Max. recs in file = 47641860 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.10 32097685 - Stack Space remaining (MW): 32.76 32763015 + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.4019543501 -7.29E+01 2.16E-04 3.11E-05 196.1 - d= 0,ls=0.0,diis 2 -56.4019606906 -6.34E-06 4.18E-05 1.58E-06 196.7 - d= 0,ls=0.0,diis 3 -56.4019607580 -6.73E-08 2.18E-05 9.99E-07 197.3 - d= 0,ls=0.0,diis 4 -56.4019608497 -9.17E-08 5.66E-06 9.28E-08 197.9 + d= 0,ls=0.0,diis 1 -56.4030953348 -7.27D+01 1.09D-04 7.10D-06 55.8 + d= 0,ls=0.0,diis 2 -56.4030968657 -1.53D-06 1.30D-05 1.78D-07 56.0 + d= 0,ls=0.0,diis 3 -56.4030968742 -8.46D-09 7.44D-06 9.97D-08 56.2 - Total DFT energy = -56.401960849681 - One electron energy = -105.057028371835 - Coulomb energy = 39.807393699393 - Exchange-Corr. energy = -7.617784424362 - Nuclear repulsion energy = 16.465458247124 + Total DFT energy = -56.403096874191 + One electron energy = -104.725540644031 + Coulomb energy = 39.652244038940 + Exchange-Corr. energy = -7.598950407563 + Nuclear repulsion energy = 16.269150138462 - Numeric. integr. density = 10.000000211840 + Numeric. integr. density = 9.999999660908 - Total iterative time = 3.7s + Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 2 Occ=2.000000E+00 E=-1.165121E+00 - MO Center= -1.0E-01, 3.2E+00, 1.7E+00, r^2= 7.0E-01 + Vector 1 Occ=2.000000D+00 E=-1.424163D+01 + MO Center= -1.1D-01, 3.2D+00, 1.7D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.452486 1 N s 2 -0.433871 1 N s - 1 0.208411 1 N s + 1 0.989769 1 N s - Vector 3 Occ=2.000000E+00 E=-7.775462E-01 - MO Center= -9.5E-02, 3.1E+00, 1.6E+00, r^2= 8.7E-01 + Vector 2 Occ=2.000000D+00 E=-1.157801D+00 + MO Center= -1.0D-01, 3.2D+00, 1.7D+00, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.407345 1 N pz 3 -0.273821 1 N px - 22 -0.260253 5 H s 9 0.235153 1 N pz - 4 0.208602 1 N py 7 -0.158901 1 N px + 6 0.458955 1 N s 2 0.433228 1 N s + 1 -0.208360 1 N s - Vector 4 Occ=2.000000E+00 E=-7.761792E-01 - MO Center= -2.4E-01, 3.2E+00, 1.9E+00, r^2= 8.8E-01 + Vector 3 Occ=2.000000D+00 E=-7.736600D-01 + MO Center= -2.9D-01, 3.2D+00, 1.8D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.342802 1 N pz 3 0.323957 1 N px - 4 -0.244121 1 N py 16 0.230219 2 H s - 20 -0.215756 4 H s 9 0.200827 1 N pz - 7 0.189759 1 N px + 3 -0.420462 1 N px 5 -0.278901 1 N pz + 20 0.249061 4 H s 7 -0.246304 1 N px + 16 -0.186967 2 H s 9 -0.163285 1 N pz + 4 0.163197 1 N py - Vector 5 Occ=2.000000E+00 E=-7.739200E-01 - MO Center= 1.6E-02, 3.4E+00, 1.7E+00, r^2= 8.6E-01 + Vector 4 Occ=2.000000D+00 E=-7.726572D-01 + MO Center= -7.7D-03, 3.3D+00, 1.8D+00, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.424240 1 N py 3 0.319903 1 N px - 18 0.273079 3 H s 8 0.248296 1 N py - 7 0.188321 1 N px + 4 -0.347952 1 N py 3 -0.306245 1 N px + 5 0.258013 1 N pz 18 -0.238580 3 H s + 8 -0.203269 1 N py 16 0.184249 2 H s + 7 -0.179375 1 N px 9 0.151578 1 N pz - Vector 6 Occ=0.000000E+00 E=-2.263070E-01 - MO Center= -1.1E-01, 3.3E+00, 1.8E+00, r^2= 3.1E+00 + Vector 5 Occ=2.000000D+00 E=-7.646390D-01 + MO Center= -1.2D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.692296 1 N s 19 -0.716109 3 H s - 17 -0.701140 2 H s 21 -0.699472 4 H s - 23 -0.618776 5 H s 2 0.308424 1 N s + 5 0.368973 1 N pz 4 0.365333 1 N py + 22 -0.269896 5 H s 9 0.219874 1 N pz + 8 0.217023 1 N py - Vector 7 Occ=0.000000E+00 E=-1.547441E-01 - MO Center= 1.9E-01, 3.8E+00, 1.8E+00, r^2= 2.4E+00 + Vector 6 Occ=0.000000D+00 E=-2.299198D-01 + MO Center= -7.2D-02, 3.2D+00, 1.7D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.473905 3 H s 21 0.689595 4 H s - 17 0.681024 2 H s 8 0.637306 1 N py - 7 0.603736 1 N px 4 0.326865 1 N py - 3 0.309695 1 N px 18 -0.236601 3 H s - 9 -0.179944 1 N pz 23 0.154807 5 H s + 6 1.659157 1 N s 23 -0.749615 5 H s + 17 -0.652506 2 H s 21 -0.651454 4 H s + 19 -0.645334 3 H s 2 0.309490 1 N s - Vector 8 Occ=0.000000E+00 E=-1.526043E-01 - MO Center= -5.8E-01, 3.1E+00, 2.2E+00, r^2= 2.4E+00 + Vector 7 Occ=0.000000D+00 E=-1.628202D-01 + MO Center= 1.1D-01, 2.9D+00, 1.3D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -1.267056 2 H s 21 1.256127 4 H s - 7 0.581033 1 N px 9 0.571208 1 N pz - 8 -0.389459 1 N py 3 0.295734 1 N px - 5 0.290707 1 N pz 16 -0.198415 2 H s - 4 -0.198283 1 N py 20 0.196325 4 H s + 23 -1.419207 5 H s 9 -0.631233 1 N pz + 19 0.600156 3 H s 8 -0.550750 1 N py + 17 0.532172 2 H s 21 0.510110 4 H s + 5 -0.334506 1 N pz 4 -0.291638 1 N py + 22 -0.249656 5 H s 7 0.229333 1 N px - Vector 9 Occ=0.000000E+00 E=-1.456762E-01 - MO Center= 9.5E-02, 2.7E+00, 1.2E+00, r^2= 2.2E+00 + Vector 8 Occ=0.000000D+00 E=-1.519113D-01 + MO Center= 2.9D-01, 3.5D+00, 2.1D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -1.633378 5 H s 9 -0.684101 1 N pz - 21 0.557053 4 H s 17 0.537666 2 H s - 8 -0.505187 1 N py 19 0.340839 3 H s - 5 -0.340644 1 N pz 7 0.334030 1 N px - 4 -0.251604 1 N py 22 -0.235719 5 H s + 19 1.348142 3 H s 17 -1.132037 2 H s + 8 -0.672882 1 N py 9 0.444010 1 N pz + 7 -0.400066 1 N px 4 -0.343821 1 N py + 21 -0.258970 4 H s 5 0.226961 1 N pz + 18 0.210614 3 H s 3 -0.204670 1 N px - Vector 10 Occ=0.000000E+00 E= 2.894642E-01 - MO Center= -1.8E-01, 3.3E+00, 1.9E+00, r^2= 1.6E+00 + Vector 9 Occ=0.000000D+00 E=-1.514197D-01 + MO Center= -7.3D-01, 3.3D+00, 1.9D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.940694 1 N pz 8 0.867755 1 N py - 22 0.695678 5 H s 5 -0.359141 1 N pz - 4 -0.335675 1 N py 7 -0.313722 1 N px - 18 -0.297979 3 H s 14 0.232149 1 N dyz - 16 -0.219355 2 H s 20 -0.210077 4 H s + 21 -1.445183 4 H s 17 0.918115 2 H s + 7 -0.772726 1 N px 19 0.493058 3 H s + 9 -0.432668 1 N pz 3 -0.394051 1 N px + 20 -0.225453 4 H s 5 -0.220482 1 N pz + 8 0.175099 1 N py - Vector 11 Occ=0.000000E+00 E= 2.975127E-01 - MO Center= -1.0E-01, 3.1E+00, 1.8E+00, r^2= 1.6E+00 + Vector 10 Occ=0.000000D+00 E= 2.979264D-01 + MO Center= -2.2D-01, 3.1D+00, 1.8D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -1.158904 1 N px 18 0.612687 3 H s - 8 -0.569116 1 N py 20 -0.518236 4 H s - 3 0.454735 1 N px 11 0.239542 1 N dxy - 4 0.228581 1 N py 9 0.167456 1 N pz - 16 -0.164926 2 H s + 8 1.130172 1 N py 18 -0.702519 3 H s + 7 0.621611 1 N px 4 -0.454967 1 N py + 22 0.319976 5 H s 11 -0.255640 1 N dxy + 3 -0.239367 1 N px 16 0.219464 2 H s + 20 0.168578 4 H s - Vector 12 Occ=0.000000E+00 E= 2.981297E-01 - MO Center= -5.1E-02, 3.3E+00, 1.6E+00, r^2= 1.6E+00 + Vector 11 Occ=0.000000D+00 E= 3.001688D-01 + MO Center= -2.9D-03, 3.3D+00, 1.6D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.910972 1 N pz 8 -0.788661 1 N py - 16 -0.660474 2 H s 7 0.527894 1 N px - 20 0.444927 4 H s 5 -0.354390 1 N pz - 4 0.308910 1 N py 3 -0.204504 1 N px - 18 0.198218 3 H s 14 0.150519 1 N dyz + 9 -0.933575 1 N pz 7 -0.795295 1 N px + 16 0.607677 2 H s 20 -0.544036 4 H s + 8 0.489575 1 N py 5 0.367174 1 N pz + 3 0.308271 1 N px 4 -0.188161 1 N py + 14 -0.157607 1 N dyz - Vector 13 Occ=0.000000E+00 E= 5.282802E-01 - MO Center= 1.7E-01, 3.7E+00, 1.8E+00, r^2= 2.0E+00 + Vector 12 Occ=0.000000D+00 E= 3.015219D-01 + MO Center= -1.0D-01, 3.3D+00, 1.8D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.726326 3 H s 8 -1.006384 1 N py - 7 -0.915214 1 N px 17 -0.734622 2 H s - 21 -0.716063 4 H s 18 -0.658886 3 H s - 4 0.631670 1 N py 3 0.575177 1 N px - 9 0.266734 1 N pz 16 0.261777 2 H s + 9 0.879273 1 N pz 7 -0.844125 1 N px + 22 0.622897 5 H s 20 -0.434717 4 H s + 5 -0.364076 1 N pz 8 0.353472 1 N py + 3 0.335920 1 N px 16 -0.306416 2 H s + 14 0.246847 1 N dyz 4 -0.156594 1 N py - Vector 14 Occ=0.000000E+00 E= 5.308290E-01 - MO Center= -4.6E-01, 3.1E+00, 2.1E+00, r^2= 2.1E+00 + Vector 13 Occ=0.000000D+00 E= 5.163001D-01 + MO Center= 1.3D-01, 2.8D+00, 1.2D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.431515 2 H s 21 -1.422259 4 H s - 7 -0.900704 1 N px 9 -0.878507 1 N pz - 8 0.586770 1 N py 3 0.566690 1 N px - 5 0.552585 1 N pz 16 -0.538121 2 H s - 20 0.531107 4 H s 4 -0.369183 1 N py + 23 -1.805251 5 H s 9 -0.989776 1 N pz + 8 -0.849133 1 N py 22 0.735677 5 H s + 5 0.618331 1 N pz 4 0.529498 1 N py + 19 0.495551 3 H s 17 0.453196 2 H s + 21 0.438366 4 H s 7 0.377009 1 N px - Vector 15 Occ=0.000000E+00 E= 5.389904E-01 - MO Center= -8.8E-02, 3.0E+00, 1.6E+00, r^2= 2.2E+00 + Vector 14 Occ=0.000000D+00 E= 5.310925D-01 + MO Center= 1.6D-01, 3.3D+00, 2.1D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -1.591080 5 H s 9 -1.023691 1 N pz - 21 0.813251 4 H s 17 0.782119 2 H s - 8 -0.729351 1 N py 5 0.643955 1 N pz - 7 0.524883 1 N px 19 0.509738 3 H s - 22 0.505606 5 H s 4 0.459448 1 N py + 17 -1.490091 2 H s 19 1.352386 3 H s + 8 -1.078284 1 N py 9 0.807156 1 N pz + 4 0.679845 1 N py 16 0.566148 2 H s + 5 -0.508794 1 N pz 18 -0.502909 3 H s + 7 -0.314239 1 N px 3 0.198022 1 N px + + Vector 15 Occ=0.000000D+00 E= 5.314483D-01 + MO Center= -5.4D-01, 3.5D+00, 1.7D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.648125 4 H s 7 -1.290868 1 N px + 19 0.910855 3 H s 3 0.814025 1 N px + 17 0.713535 2 H s 20 0.623225 4 H s + 9 -0.496538 1 N pz 18 -0.340428 3 H s + 5 0.313180 1 N pz 16 -0.267362 2 H s center of mass -------------- - x = -0.19701994 y = 6.10057437 z = 3.29685597 + x = 0.02820957 y = 5.63268722 z = 2.73692620 moments of inertia (a.u.) ------------------ - 9.879847184394 -0.039102198373 -0.050439916319 - -0.039102198373 9.972491886018 0.129652879190 - -0.050439916319 0.129652879190 9.992709905987 + 34.466829691279 4.957522669170 5.931477596101 + 4.957522669170 27.003242200055 -11.955922077283 + 5.931477596101 -11.955922077283 22.524676818675 Multipole analysis of the density --------------------------------- @@ -17855,16 +15470,16 @@ QM/MM of Lys monomer - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 - 1 1 0 0 -0.190472 0.983144 0.983144 -2.156760 - 1 0 1 0 6.109218 -30.502859 -30.502859 67.114937 - 1 0 0 1 3.295441 -16.482042 -16.482042 36.259524 + 1 1 0 0 -0.179802 0.985610 0.985610 -2.151023 + 1 0 1 0 6.073575 -30.445731 -30.445731 66.965038 + 1 0 0 1 3.259242 -16.424782 -16.424782 36.108805 - 2 2 0 0 -3.201145 -4.313759 -4.313759 5.426373 - 2 1 1 0 -1.146415 5.986986 5.986986 -13.120388 - 2 1 0 1 -0.601814 3.228748 3.228748 -7.059309 - 2 0 2 0 34.034653 -190.184589 -190.184589 414.403831 - 2 0 1 1 20.065301 -100.519199 -100.519199 221.103700 - 2 0 0 2 7.566248 -58.424145 -58.424145 124.414538 + 2 2 0 0 -3.217149 -4.348331 -4.348331 5.479514 + 2 1 1 0 -1.111859 6.012066 6.012066 -13.135992 + 2 1 0 1 -0.594237 3.245840 3.245840 -7.085918 + 2 0 2 0 33.607735 -189.537495 -189.537495 412.682724 + 2 0 1 1 19.793963 -100.021777 -100.021777 219.837516 + 2 0 0 2 7.379245 -58.120591 -58.120591 123.620428 Parallel integral file used 1 records with 0 large values @@ -17888,112 +15503,73 @@ QM/MM of Lys monomer atom coordinates gradient x y z x y z - 1 N -0.198537 6.099324 3.297711 0.001655 -0.014239 -0.011723 - 2 H 0.007376 5.201643 4.996609 -0.000554 0.005305 -0.012459 - 3 H 0.904279 7.695862 3.257268 -0.004800 -0.008985 -0.001428 - 4 H -2.048405 6.575957 3.009900 0.013340 -0.003698 0.000678 - 5 H_L 0.369750 4.946205 1.911772 -0.009640 0.021617 0.024932 + 1 N -0.201316 6.092287 3.290713 -0.008539 0.013295 0.016817 + 2 H 0.003612 5.188021 4.989857 -0.000309 0.004972 -0.010908 + 3 H 0.907979 7.676131 3.250534 -0.006312 -0.011409 -0.001175 + 4 H -2.052366 6.571640 2.996907 0.011956 -0.003219 0.000842 + 5 H_L 0.398964 4.883238 1.836517 0.003204 -0.003639 -0.005576 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.18 | + | CPU | 0.00 | 0.11 | ---------------------------------------- - | WALL | 0.00 | 0.19 | + | WALL | 0.00 | 0.11 | ---------------------------------------- - in qmmm_link_forces - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - forces on link bond 1 5 - -0.0101049515 0.0211757031 0.0251082444 + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system + in mm_get_solute_force + out mm_get_solute_force ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -56.401961 (-.148083E+06 kjoule/mol) - quantum energy adjusted -0.401961 (-.105535E+04 kjoule/mol) - classical energy 0.059517 (0.156262E+03 kjoule/mol) - total qmmm energy -0.342444 (-.899086E+03 kjoule/mol) + quantum energy -56.403096874 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403096874 (-.105833E+04 kjoule/mol) + classical energy 0.059539133 (0.156320E+03 kjoule/mol) + total qmmm energy -0.343557741 (-.902011E+03 kjoule/mol) ------------------------------------------------------------------------ + in mm_write_restart + out mm_write_restart Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 9 -0.34244368 -6.8E-05 0.00323 0.00129 0.02042 0.03677 209.6 +@ 9 -0.34355774 -2.8D-05 0.00160 0.00087 0.00849 0.01519 71.2 - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.10416358 3.23040880 1.74685879 - 2 H 1.0000 0.00505907 2.75521553 2.64595399 - 3 H 1.0000 0.47689196 4.07574691 1.72587433 - 4 H 1.0000 -1.08399009 3.48087767 1.59514872 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 11.8009242345 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -2.5155732767 62.2186644703 34.3835426913 - - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces + in task_qmmm_energy + in task_qmmm_energy_sp + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.48768969 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.104 3.230 1.747 7.00 -ATOM 2 H 0.005 2.755 2.646 1.00 -ATOM 3 H 0.477 4.076 1.726 1.00 -ATOM 4 H -1.084 3.481 1.595 1.00 -ATOM 5 H_L 0.195 2.619 1.014 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished + qmmm_energy_gradient doing energy + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + number of active qm atoms 0 + NWChem DFT Module ----------------- @@ -18017,9 +15593,9 @@ ATOM 5 H_L 0.195 2.619 1.014 1.00 Maximum number of iterations: 100 AO basis - number of functions: 23 number of shells: 14 - Convergence on energy requested: 1.00E-06 - Convergence on density requested: 1.00E-05 - Convergence on gradient requested: 5.00E-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -18045,7 +15621,7 @@ ATOM 5 H_L 0.195 2.619 1.014 1.00 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -18057,200 +15633,207 @@ ATOM 5 H_L 0.195 2.619 1.014 1.00 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00E-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-08 - Spatial weight screening/radius(au): 1.51E+01 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : QM/MM of Lys monomer - Time prior to 1st pass: 199.4 + Time after variat. SCF: 56.8 + Time prior to 1st pass: 56.8 - #quartets = 5.565E+03 #integrals = 3.621E+04 #direct = 0.0% #cached =100.0% + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% Integral file = ./lys.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 35196 + Max. records in memory = 3 Max. records in file = ****** No. of bits per label = 8 No. of bits per value = 64 Grid_pts file = ./lys.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 37 Max. recs in file = 187705 + Max. records in memory = 37 Max. recs in file = 47641830 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.10 32097731 - Stack Space remaining (MW): 32.76 32763015 + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.4019609776 -7.29E+01 8.86E-05 4.99E-06 201.4 - d= 0,ls=0.0,diis 2 -56.4019619267 -9.49E-07 2.20E-05 3.21E-07 201.9 - d= 0,ls=0.0,diis 3 -56.4019619207 6.04E-09 1.16E-05 4.09E-07 202.5 - d= 0,ls=0.0,diis 4 -56.4019619608 -4.01E-08 1.50E-06 3.90E-09 203.0 + d= 0,ls=0.0,diis 1 -56.4030574526 -7.27D+01 1.03D-04 6.47D-06 57.4 + d= 0,ls=0.0,diis 2 -56.4030579586 -5.06D-07 5.39D-05 4.99D-06 57.6 + d= 0,ls=0.0,diis 3 -56.4030583789 -4.20D-07 1.66D-05 8.26D-07 57.7 + d= 0,ls=0.0,diis 4 -56.4030584598 -8.09D-08 2.22D-06 8.69D-09 57.9 - Total DFT energy = -56.401961960794 - One electron energy = -105.061094486174 - Coulomb energy = 39.809722021365 - Exchange-Corr. energy = -7.618061389864 - Nuclear repulsion energy = 16.467471893879 + Total DFT energy = -56.403058459767 + One electron energy = -104.738552603787 + Coulomb energy = 39.658041503359 + Exchange-Corr. energy = -7.599660791449 + Nuclear repulsion energy = 16.277113432110 - Numeric. integr. density = 10.000000405474 + Numeric. integr. density = 9.999999522727 - Total iterative time = 3.6s + Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 2 Occ=2.000000E+00 E=-1.165192E+00 - MO Center= -1.0E-01, 3.2E+00, 1.7E+00, r^2= 7.0E-01 + Vector 1 Occ=2.000000D+00 E=-1.424160D+01 + MO Center= -1.0D-01, 3.2D+00, 1.7D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.452425 1 N s 2 0.433880 1 N s - 1 -0.208413 1 N s + 1 -0.989767 1 N s - Vector 3 Occ=2.000000E+00 E=-7.774765E-01 - MO Center= -7.7E-02, 3.1E+00, 1.6E+00, r^2= 8.6E-01 + Vector 2 Occ=2.000000D+00 E=-1.158107D+00 + MO Center= -1.0D-01, 3.2D+00, 1.7D+00, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.417858 1 N pz 22 -0.265949 5 H s - 9 0.241263 1 N pz 3 -0.236778 1 N px - 4 0.232140 1 N py + 6 -0.458702 1 N s 2 -0.433264 1 N s + 1 0.208365 1 N s - Vector 4 Occ=2.000000E+00 E=-7.760404E-01 - MO Center= -2.4E-01, 3.2E+00, 1.9E+00, r^2= 8.8E-01 + Vector 3 Occ=2.000000D+00 E=-7.739341D-01 + MO Center= -2.6D-01, 3.2D+00, 1.8D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -0.329227 1 N pz 3 -0.321628 1 N px - 4 0.264995 1 N py 16 -0.228944 2 H s - 20 0.216091 4 H s 9 -0.193051 1 N pz - 7 -0.188368 1 N px 8 0.155211 1 N py + 3 -0.370763 1 N px 5 -0.316291 1 N pz + 20 0.233123 4 H s 7 -0.217040 1 N px + 16 -0.212549 2 H s 4 0.209381 1 N py + 9 -0.185102 1 N pz - Vector 5 Occ=2.000000E+00 E=-7.743034E-01 - MO Center= -1.2E-03, 3.4E+00, 1.7E+00, r^2= 8.6E-01 + Vector 4 Occ=2.000000D+00 E=-7.728560D-01 + MO Center= -2.6D-02, 3.4D+00, 1.8D+00, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -0.398718 1 N py 3 -0.350442 1 N px - 18 -0.271128 3 H s 8 -0.233399 1 N py - 7 -0.206006 1 N px + 3 -0.361594 1 N px 4 -0.329266 1 N py + 18 -0.246483 3 H s 7 -0.211719 1 N px + 5 0.205896 1 N pz 8 -0.192311 1 N py + 16 0.153058 2 H s - Vector 6 Occ=0.000000E+00 E=-2.262580E-01 - MO Center= -1.1E-01, 3.3E+00, 1.8E+00, r^2= 3.1E+00 + Vector 5 Occ=2.000000D+00 E=-7.648781D-01 + MO Center= -1.5D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -1.692800 1 N s 19 0.712850 3 H s - 17 0.702417 2 H s 21 0.701295 4 H s - 23 0.619549 5 H s 2 -0.308424 1 N s + 5 0.371721 1 N pz 4 0.359062 1 N py + 22 -0.270732 5 H s 9 0.221451 1 N pz + 8 0.213366 1 N py - Vector 7 Occ=0.000000E+00 E=-1.544022E-01 - MO Center= 1.6E-01, 3.8E+00, 1.8E+00, r^2= 2.4E+00 + Vector 6 Occ=0.000000D+00 E=-2.297864D-01 + MO Center= -7.0D-02, 3.2D+00, 1.7D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.468857 3 H s 21 -0.735195 4 H s - 17 -0.658480 2 H s 7 -0.627094 1 N px - 8 -0.615245 1 N py 3 -0.321229 1 N px - 4 -0.315174 1 N py 18 0.234658 3 H s - 9 0.182311 1 N pz + 6 1.660126 1 N s 23 -0.751965 5 H s + 17 -0.650634 2 H s 21 -0.650562 4 H s + 19 -0.646749 3 H s 2 0.309401 1 N s - Vector 8 Occ=0.000000E+00 E=-1.528018E-01 - MO Center= -5.6E-01, 3.1E+00, 2.2E+00, r^2= 2.4E+00 + Vector 7 Occ=0.000000D+00 E=-1.627647D-01 + MO Center= 1.1D-01, 2.9D+00, 1.3D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -1.282031 2 H s 21 1.238399 4 H s - 9 0.572109 1 N pz 7 0.566295 1 N px - 8 -0.407982 1 N py 5 0.291386 1 N pz - 3 0.288454 1 N px 4 -0.207868 1 N py - 16 -0.201008 2 H s 20 0.193948 4 H s + 23 -1.418373 5 H s 9 -0.628761 1 N pz + 19 0.598156 3 H s 8 -0.551816 1 N py + 17 0.528684 2 H s 21 0.520673 4 H s + 5 -0.333036 1 N pz 4 -0.292150 1 N py + 22 -0.249552 5 H s 7 0.234236 1 N px - Vector 9 Occ=0.000000E+00 E=-1.456818E-01 - MO Center= 1.1E-01, 2.7E+00, 1.2E+00, r^2= 2.2E+00 + Vector 8 Occ=0.000000D+00 E=-1.517194D-01 + MO Center= 2.0D-01, 3.7D+00, 1.9D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.636724 5 H s 9 0.682390 1 N pz - 21 -0.531836 4 H s 17 -0.526662 2 H s - 8 0.519698 1 N py 19 -0.380326 3 H s - 5 0.339751 1 N pz 7 -0.314722 1 N px - 4 0.258848 1 N py 22 0.236277 5 H s + 19 -1.431508 3 H s 17 0.849058 2 H s + 21 0.634377 4 H s 8 0.604502 1 N py + 7 0.589727 1 N px 9 -0.312576 1 N pz + 4 0.308658 1 N py 3 0.301195 1 N px + 18 -0.223519 3 H s 5 -0.159658 1 N pz - Vector 10 Occ=0.000000E+00 E= 2.895531E-01 - MO Center= -1.7E-01, 3.4E+00, 1.9E+00, r^2= 1.6E+00 + Vector 9 Occ=0.000000D+00 E=-1.511304D-01 + MO Center= -6.4D-01, 3.1D+00, 2.1D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.949487 1 N pz 8 -0.848987 1 N py - 22 -0.697259 5 H s 5 0.362524 1 N pz - 7 0.343916 1 N px 4 0.327131 1 N py - 18 0.278588 3 H s 14 -0.234636 1 N dyz - 16 0.226898 2 H s 20 0.223130 4 H s + 21 -1.322630 4 H s 17 1.191866 2 H s + 7 -0.638171 1 N px 9 -0.539326 1 N pz + 8 0.343875 1 N py 3 -0.325019 1 N px + 5 -0.274653 1 N pz 20 -0.205613 4 H s + 16 0.185132 2 H s 4 0.175113 1 N py - Vector 11 Occ=0.000000E+00 E= 2.973153E-01 - MO Center= -1.0E-01, 3.1E+00, 1.8E+00, r^2= 1.6E+00 + Vector 10 Occ=0.000000D+00 E= 2.980076D-01 + MO Center= -2.1D-01, 3.1D+00, 1.7D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.141979 1 N px 18 -0.624161 3 H s - 8 0.607308 1 N py 20 0.506033 4 H s - 3 -0.448495 1 N px 11 -0.242202 1 N dxy - 4 -0.242069 1 N py 16 0.164223 2 H s + 8 -1.090627 1 N py 18 0.707865 3 H s + 7 -0.703626 1 N px 4 0.436802 1 N py + 3 0.271976 1 N px 22 -0.262974 5 H s + 11 0.257528 1 N dxy 16 -0.238090 2 H s + 20 -0.213180 4 H s - Vector 12 Occ=0.000000E+00 E= 2.980816E-01 - MO Center= -4.8E-02, 3.3E+00, 1.6E+00, r^2= 1.6E+00 + Vector 11 Occ=0.000000D+00 E= 2.998714D-01 + MO Center= 7.3D-03, 3.3D+00, 1.6D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.903992 1 N pz 8 -0.785639 1 N py - 16 -0.657750 2 H s 7 0.541598 1 N px - 20 0.451430 4 H s 5 -0.352095 1 N pz - 4 0.307496 1 N py 3 -0.210417 1 N px - 18 0.192923 3 H s + 9 -0.890110 1 N pz 7 -0.825908 1 N px + 16 0.596081 2 H s 20 -0.561018 4 H s + 8 0.524624 1 N py 5 0.348038 1 N pz + 3 0.320301 1 N px 4 -0.202418 1 N py - Vector 13 Occ=0.000000E+00 E= 5.287585E-01 - MO Center= 1.4E-01, 3.7E+00, 1.8E+00, r^2= 2.1E+00 + Vector 12 Occ=0.000000D+00 E= 3.011287D-01 + MO Center= -1.2D-01, 3.3D+00, 1.8D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.707460 3 H s 8 0.974040 1 N py - 7 0.946586 1 N px 21 0.771421 4 H s - 17 0.734714 2 H s 18 0.647967 3 H s - 4 -0.611642 1 N py 3 -0.594919 1 N px - 9 -0.281499 1 N pz 20 -0.278889 4 H s + 9 -0.926143 1 N pz 7 0.742506 1 N px + 22 -0.652928 5 H s 8 -0.428533 1 N py + 20 0.389609 4 H s 5 0.383419 1 N pz + 16 0.314713 2 H s 3 -0.297188 1 N px + 14 -0.256226 1 N dyz 4 0.186981 1 N py - Vector 14 Occ=0.000000E+00 E= 5.306070E-01 - MO Center= -4.5E-01, 3.1E+00, 2.1E+00, r^2= 2.1E+00 + Vector 13 Occ=0.000000D+00 E= 5.163108D-01 + MO Center= 1.3D-01, 2.8D+00, 1.2D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -1.440157 2 H s 21 1.413387 4 H s - 7 0.887378 1 N px 9 0.876921 1 N pz - 8 -0.609141 1 N py 3 -0.558187 1 N px - 5 -0.551537 1 N pz 16 0.540474 2 H s - 20 -0.528403 4 H s 4 0.383171 1 N py + 23 1.806256 5 H s 9 0.987009 1 N pz + 8 0.850007 1 N py 22 -0.736757 5 H s + 5 -0.616514 1 N pz 4 -0.530029 1 N py + 19 -0.491799 3 H s 17 -0.448034 2 H s + 21 -0.442704 4 H s 7 -0.381372 1 N px - Vector 15 Occ=0.000000E+00 E= 5.389930E-01 - MO Center= -6.8E-02, 3.0E+00, 1.6E+00, r^2= 2.2E+00 + Vector 14 Occ=0.000000D+00 E= 5.314221D-01 + MO Center= 1.4D-01, 3.6D+00, 1.9D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.596612 5 H s 9 1.020988 1 N pz - 21 -0.780277 4 H s 17 -0.767759 2 H s - 8 0.756534 1 N py 5 -0.642336 1 N pz - 19 -0.563122 3 H s 22 -0.507986 5 H s - 7 -0.489834 1 N px 4 -0.476592 1 N py + 19 1.626230 3 H s 17 -0.985238 2 H s + 8 -0.956268 1 N py 7 -0.874414 1 N px + 21 -0.670137 4 H s 18 -0.608348 3 H s + 4 0.603039 1 N py 3 0.551341 1 N px + 9 0.484281 1 N pz 16 0.373224 2 H s + + Vector 15 Occ=0.000000D+00 E= 5.318514D-01 + MO Center= -5.1D-01, 3.2D+00, 2.0D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.507960 4 H s 17 -1.323391 2 H s + 7 0.998527 1 N px 9 0.816646 1 N pz + 3 -0.629832 1 N px 20 -0.568423 4 H s + 5 -0.515118 1 N pz 8 -0.499441 1 N py + 16 0.498638 2 H s 4 0.315019 1 N py center of mass -------------- - x = -0.19578255 y = 6.10560765 z = 3.30036039 + x = 0.03068959 y = 5.63397396 z = 2.73674021 moments of inertia (a.u.) ------------------ - 9.882479826563 -0.039025143467 -0.053991653784 - -0.039025143467 9.965083522419 0.125937251495 - -0.053991653784 0.125937251495 9.989941342869 + 34.481071474681 4.940203065101 5.904919548524 + 4.940203065101 26.960478540310 -11.971646805372 + 5.904919548524 -11.971646805372 22.518444114759 Multipole analysis of the density --------------------------------- @@ -18259,32 +15842,38 @@ QM/MM of Lys monomer - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 - 1 1 0 0 -0.191553 0.977380 0.977380 -2.146313 - 1 0 1 0 6.113032 -30.527843 -30.527843 67.168718 - 1 0 0 1 3.299589 -16.499692 -16.499692 36.298972 + 1 1 0 0 -0.177731 0.969216 0.969216 -2.116164 + 1 0 1 0 6.075191 -30.454445 -30.454445 66.984082 + 1 0 0 1 3.258360 -16.423404 -16.423404 36.105169 - 2 2 0 0 -3.203988 -4.309966 -4.309966 5.415944 - 2 1 1 0 -1.153157 5.957026 5.957026 -13.067209 - 2 1 0 1 -0.604358 3.212347 3.212347 -7.029052 - 2 0 2 0 34.084349 -190.489816 -190.489816 415.063982 - 2 0 1 1 20.105429 -100.710057 -100.710057 221.525543 - 2 0 0 2 7.593323 -58.540216 -58.540216 124.673755 + 2 2 0 0 -3.223016 -4.338072 -4.338072 5.453128 + 2 1 1 0 -1.097563 5.913230 5.913230 -12.924023 + 2 1 0 1 -0.585687 3.191070 3.191070 -6.967828 + 2 0 2 0 33.632366 -189.643641 -189.643641 412.919647 + 2 0 1 1 19.796562 -100.043306 -100.043306 219.883173 + 2 0 0 2 7.372091 -58.108852 -58.108852 123.589796 Parallel integral file used 1 records with 0 large values + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -56.401962 (-.148083E+06 kjoule/mol) - quantum energy adjusted -0.401962 (-.105535E+04 kjoule/mol) - classical energy 0.059500 (0.156217E+03 kjoule/mol) - total qmmm energy -0.342462 (-.899134E+03 kjoule/mol) + quantum energy -56.403058460 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403058460 (-.105823E+04 kjoule/mol) + classical energy 0.059487440 (0.156184E+03 kjoule/mol) + total qmmm energy -0.343571020 (-.902046E+03 kjoule/mol) ------------------------------------------------------------------------ + in mm_write_restart + out mm_write_restart Line search: - step= 1.00 grad=-2.6E-05 hess= 7.6E-06 energy= -0.342462 mode=downhill - new step= 1.72 predicted energy= -0.342466 + step= 1.00 grad=-1.6D-05 hess= 3.2D-06 energy= -0.343571 mode=downhill + new step= 2.60 predicted energy= -0.343579 -------- Step 10 @@ -18298,10 +15887,10 @@ QM/MM of Lys monomer No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.10351783 3.23241230 1.74814311 - 2 H 1.0000 0.00589057 2.75710344 2.64729345 - 3 H 1.0000 0.47571820 4.07810043 1.72745835 - 4 H 1.0000 -1.08400484 3.48161926 1.59685924 + 1 N 7.0000 -0.10154027 3.22635874 1.74113550 + 2 H 1.0000 0.00810476 2.74954185 2.63782809 + 3 H 1.0000 0.48018776 4.06745574 1.71888365 + 4 H 1.0000 -1.08045168 3.47622396 1.58652638 Atomic Mass ----------- @@ -18310,90 +15899,50 @@ QM/MM of Lys monomer H 1.007825 - Effective nuclear repulsion energy (a.u.) 11.8023885027 + Effective nuclear repulsion energy (a.u.) 11.8192092127 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -2.5077059003 62.2545835313 34.4092888354 + -2.4622015159 62.1299059630 34.2629745132 - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in mm_get_solute_force_quant - in mm_get_solute_force_gen - out mm_get_solute_force_gen - out mm_get_solute_force_quant - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.48966144 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.104 3.232 1.748 7.00 -ATOM 2 H 0.006 2.757 2.647 1.00 -ATOM 3 H 0.476 4.078 1.727 1.00 -ATOM 4 H -1.084 3.482 1.597 1.00 -ATOM 5 H_L 0.195 2.621 1.015 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "full_geometry" - -------------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.10351783 3.23241230 1.74814311 - 2 H 1.0000 0.00589057 2.75710344 2.64729345 - 3 H 1.0000 0.47571820 4.07810043 1.72745835 - 4 H 1.0000 -1.08400484 3.48161926 1.59685924 - 5 H_L 1.0000 0.19521973 2.62092282 1.01499457 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - H_L 1.007825 - - - Effective nuclear repulsion energy (a.u.) 16.4689036223 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -2.1387940994 67.2074095014 36.3273504549 + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 4 5 + i_ig 19 20 + 21 22 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 NWChem DFT Module ----------------- @@ -18418,9 +15967,9 @@ ATOM 5 H_L 0.195 2.621 1.015 1.00 Maximum number of iterations: 100 AO basis - number of functions: 23 number of shells: 14 - Convergence on energy requested: 1.00E-06 - Convergence on density requested: 1.00E-05 - Convergence on gradient requested: 5.00E-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -18446,7 +15995,7 @@ ATOM 5 H_L 0.195 2.621 1.015 1.00 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -18458,199 +16007,206 @@ ATOM 5 H_L 0.195 2.621 1.015 1.00 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00E-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-08 - Spatial weight screening/radius(au): 1.51E+01 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : QM/MM of Lys monomer - Time prior to 1st pass: 203.2 + Time after variat. SCF: 58.0 + Time prior to 1st pass: 58.0 - #quartets = 5.565E+03 #integrals = 3.621E+04 #direct = 0.0% #cached =100.0% + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% Integral file = ./lys.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 35196 + Max. records in memory = 3 Max. records in file = ****** No. of bits per label = 8 No. of bits per value = 64 Grid_pts file = ./lys.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 37 Max. recs in file = 187705 + Max. records in memory = 37 Max. recs in file = 47641900 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.10 32097685 - Stack Space remaining (MW): 32.76 32763015 + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.4019601071 -7.29E+01 6.38E-05 2.59E-06 205.1 - d= 0,ls=0.0,diis 2 -56.4019605989 -4.92E-07 1.59E-05 1.68E-07 205.7 - d= 0,ls=0.0,diis 3 -56.4019605958 3.03E-09 8.39E-06 2.12E-07 206.2 + d= 0,ls=0.0,diis 1 -56.4029865146 -7.27D+01 1.59D-04 1.58D-05 58.6 + d= 0,ls=0.0,diis 2 -56.4029879445 -1.43D-06 8.15D-05 1.05D-05 58.7 + d= 0,ls=0.0,diis 3 -56.4029887838 -8.39D-07 2.73D-05 2.24D-06 58.9 + d= 0,ls=0.0,diis 4 -56.4029890032 -2.19D-07 3.57D-06 2.29D-08 59.1 - Total DFT energy = -56.401960595848 - One electron energy = -105.062562236691 - Coulomb energy = 39.809775765209 - Exchange-Corr. energy = -7.618077746686 - Nuclear repulsion energy = 16.468903622320 + Total DFT energy = -56.402989003219 + One electron energy = -104.760072385882 + Coulomb energy = 39.668197699769 + Exchange-Corr. energy = -7.600895606411 + Nuclear repulsion energy = 16.289781289305 - Numeric. integr. density = 10.000000352053 + Numeric. integr. density = 10.000000502828 - Total iterative time = 3.1s + Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 2 Occ=2.000000E+00 E=-1.165246E+00 - MO Center= -9.9E-02, 3.2E+00, 1.7E+00, r^2= 7.0E-01 + Vector 1 Occ=2.000000D+00 E=-1.424149D+01 + MO Center= -1.0D-01, 3.2D+00, 1.7D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.452382 1 N s 2 0.433888 1 N s - 1 -0.208414 1 N s + 1 -0.989765 1 N s - Vector 3 Occ=2.000000E+00 E=-7.774622E-01 - MO Center= -6.3E-02, 3.1E+00, 1.6E+00, r^2= 8.6E-01 + Vector 2 Occ=2.000000D+00 E=-1.158576D+00 + MO Center= -1.0D-01, 3.2D+00, 1.7D+00, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.420377 1 N pz 22 -0.269595 5 H s - 4 0.255246 1 N py 9 0.242704 1 N pz - 3 -0.206820 1 N px + 6 0.458295 1 N s 2 0.433309 1 N s + 1 -0.208371 1 N s - Vector 4 Occ=2.000000E+00 E=-7.759452E-01 - MO Center= -2.3E-01, 3.2E+00, 1.9E+00, r^2= 8.8E-01 + Vector 3 Occ=2.000000D+00 E=-7.744302D-01 + MO Center= -2.2D-01, 3.2D+00, 1.9D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -0.324687 1 N pz 3 -0.308612 1 N px - 4 0.285309 1 N py 16 -0.231050 2 H s - 20 0.211759 4 H s 9 -0.190491 1 N pz - 7 -0.180736 1 N px 8 0.167069 1 N py + 5 -0.349161 1 N pz 3 -0.303288 1 N px + 4 0.260102 1 N py 16 -0.236240 2 H s + 20 0.208477 4 H s 9 -0.204136 1 N pz + 7 -0.177317 1 N px 8 0.152017 1 N py - Vector 5 Occ=2.000000E+00 E=-7.745475E-01 - MO Center= -2.2E-02, 3.4E+00, 1.7E+00, r^2= 8.7E-01 + Vector 4 Occ=2.000000D+00 E=-7.731012D-01 + MO Center= -5.5D-02, 3.4D+00, 1.8D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 -0.379927 1 N px 4 -0.369508 1 N py - 18 -0.267223 3 H s 7 -0.223115 1 N px - 8 -0.216371 1 N py + 3 -0.414353 1 N px 4 -0.303533 1 N py + 18 -0.250343 3 H s 7 -0.242441 1 N px + 8 -0.177314 1 N py 20 0.156126 4 H s - Vector 6 Occ=0.000000E+00 E=-2.262254E-01 - MO Center= -1.1E-01, 3.3E+00, 1.8E+00, r^2= 3.1E+00 + Vector 5 Occ=2.000000D+00 E=-7.652172D-01 + MO Center= -2.0D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.693137 1 N s 19 -0.710552 3 H s - 17 -0.703299 2 H s 21 -0.702556 4 H s - 23 -0.620115 5 H s 2 0.308424 1 N s + 5 0.375430 1 N pz 4 0.348419 1 N py + 22 -0.271735 5 H s 9 0.223573 1 N pz + 8 0.207166 1 N py - Vector 7 Occ=0.000000E+00 E=-1.541700E-01 - MO Center= 1.3E-01, 3.8E+00, 1.8E+00, r^2= 2.4E+00 + Vector 6 Occ=0.000000D+00 E=-2.295719D-01 + MO Center= -6.6D-02, 3.2D+00, 1.7D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.461983 3 H s 21 -0.786757 4 H s - 7 -0.652191 1 N px 17 -0.622470 2 H s - 8 -0.591604 1 N py 3 -0.333769 1 N px - 4 -0.302816 1 N py 18 0.232777 3 H s - 9 0.175948 1 N pz + 6 -1.661645 1 N s 23 0.755697 5 H s + 21 0.649118 4 H s 19 0.649041 3 H s + 17 0.647597 2 H s 2 -0.309247 1 N s - Vector 8 Occ=0.000000E+00 E=-1.529426E-01 - MO Center= -5.3E-01, 3.1E+00, 2.2E+00, r^2= 2.4E+00 + Vector 7 Occ=0.000000D+00 E=-1.626706D-01 + MO Center= 1.0D-01, 2.9D+00, 1.3D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -1.302649 2 H s 21 1.212377 4 H s - 9 0.576183 1 N pz 7 0.544971 1 N px - 8 -0.429741 1 N py 5 0.293619 1 N pz - 3 0.277748 1 N px 4 -0.219069 1 N py - 16 -0.204433 2 H s 20 0.190134 4 H s + 23 -1.416924 5 H s 9 -0.624994 1 N pz + 19 0.594886 3 H s 8 -0.553299 1 N py + 21 0.537075 4 H s 17 0.523529 2 H s + 5 -0.330773 1 N pz 4 -0.292843 1 N py + 22 -0.249366 5 H s 7 0.241861 1 N px - Vector 9 Occ=0.000000E+00 E=-1.456810E-01 - MO Center= 1.2E-01, 2.7E+00, 1.2E+00, r^2= 2.2E+00 + Vector 8 Occ=0.000000D+00 E=-1.515087D-01 + MO Center= 3.9D-02, 3.8D+00, 1.8D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -1.638474 5 H s 9 -0.680384 1 N pz - 8 -0.530868 1 N py 17 0.517258 2 H s - 21 0.513182 4 H s 19 0.410496 3 H s - 5 -0.338722 1 N pz 7 0.300198 1 N px - 4 -0.264420 1 N py 22 -0.236569 5 H s + 19 1.425860 3 H s 21 -0.907422 4 H s + 7 -0.712278 1 N px 17 -0.569949 2 H s + 8 -0.520127 1 N py 3 -0.363233 1 N px + 4 -0.265303 1 N py 18 0.222662 3 H s + 9 0.185500 1 N pz - Vector 10 Occ=0.000000E+00 E= 2.896078E-01 - MO Center= -1.7E-01, 3.4E+00, 1.9E+00, r^2= 1.6E+00 + Vector 9 Occ=0.000000D+00 E=-1.505593D-01 + MO Center= -4.7D-01, 3.0D+00, 2.2D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.955594 1 N pz 8 0.833827 1 N py - 22 0.698065 5 H s 7 -0.366933 1 N px - 5 -0.364894 1 N pz 4 -0.320377 1 N py - 18 -0.263517 3 H s 14 0.236378 1 N dyz - 20 -0.232998 4 H s 16 -0.232493 2 H s + 17 1.357748 2 H s 21 -1.149939 4 H s + 9 -0.600585 1 N pz 7 -0.494317 1 N px + 8 0.462390 1 N py 5 -0.305254 1 N pz + 3 -0.251245 1 N px 4 0.235057 1 N py + 16 0.209911 2 H s 19 -0.188923 3 H s - Vector 11 Occ=0.000000E+00 E= 2.971812E-01 - MO Center= -1.1E-01, 3.1E+00, 1.8E+00, r^2= 1.6E+00 + Vector 10 Occ=0.000000D+00 E= 2.979950D-01 + MO Center= -1.8D-01, 3.1D+00, 1.7D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -1.130784 1 N px 8 -0.632622 1 N py - 18 0.631664 3 H s 20 -0.498395 4 H s - 3 0.444357 1 N px 4 0.250873 1 N py - 11 0.244105 1 N dxy 16 -0.160677 2 H s + 8 0.954133 1 N py 7 0.883973 1 N px + 18 -0.697853 3 H s 4 -0.378036 1 N py + 3 -0.343970 1 N px 20 0.319306 4 H s + 16 0.257182 2 H s 11 -0.255242 1 N dxy - Vector 12 Occ=0.000000E+00 E= 2.980465E-01 - MO Center= -4.7E-02, 3.3E+00, 1.6E+00, r^2= 1.6E+00 + Vector 11 Occ=0.000000D+00 E= 2.994029D-01 + MO Center= 1.1D-02, 3.3D+00, 1.6D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.899629 1 N pz 8 0.785578 1 N py - 16 0.656418 2 H s 7 -0.547018 1 N px - 20 -0.454108 4 H s 5 0.350692 1 N pz - 4 -0.307331 1 N py 3 0.212939 1 N px - 18 -0.191423 3 H s + 9 0.841957 1 N pz 7 0.810969 1 N px + 8 -0.624545 1 N py 16 -0.595528 2 H s + 20 0.562345 4 H s 5 -0.325868 1 N pz + 3 -0.314636 1 N px 4 0.242234 1 N py + 10 0.153445 1 N dxx - Vector 13 Occ=0.000000E+00 E= 5.290807E-01 - MO Center= 1.1E-01, 3.7E+00, 1.8E+00, r^2= 2.1E+00 + Vector 12 Occ=0.000000D+00 E= 3.006745D-01 + MO Center= -1.3D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.690581 3 H s 7 -0.981133 1 N px - 8 -0.939910 1 N py 21 -0.831149 4 H s - 17 -0.715548 2 H s 18 -0.638757 3 H s - 3 0.616660 1 N px 4 0.590401 1 N py - 20 0.304008 4 H s 9 0.281642 1 N pz + 9 0.961709 1 N pz 22 0.693832 5 H s + 8 0.598444 1 N py 7 -0.533559 1 N px + 5 -0.398603 1 N pz 20 -0.302686 4 H s + 16 -0.299688 2 H s 14 0.262793 1 N dyz + 4 -0.254624 1 N py 3 0.217038 1 N px - Vector 14 Occ=0.000000E+00 E= 5.304467E-01 - MO Center= -4.4E-01, 3.1E+00, 2.1E+00, r^2= 2.1E+00 + Vector 13 Occ=0.000000D+00 E= 5.163368D-01 + MO Center= 1.3D-01, 2.8D+00, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -1.457183 2 H s 21 1.394143 4 H s - 9 0.880805 1 N pz 7 0.863384 1 N px - 8 -0.637410 1 N py 5 -0.553939 1 N pz - 16 0.546254 2 H s 3 -0.543015 1 N px - 20 -0.521616 4 H s 4 0.400888 1 N py + 23 1.807737 5 H s 9 0.983025 1 N pz + 8 0.850947 1 N py 22 -0.738382 5 H s + 5 -0.613890 1 N pz 4 -0.530606 1 N py + 19 -0.485576 3 H s 21 -0.449304 4 H s + 17 -0.440612 2 H s 7 -0.388181 1 N px - Vector 15 Occ=0.000000E+00 E= 5.390060E-01 - MO Center= -5.2E-02, 3.0E+00, 1.6E+00, r^2= 2.2E+00 + Vector 14 Occ=0.000000D+00 E= 5.317637D-01 + MO Center= 9.6D-03, 3.7D+00, 1.8D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.600064 5 H s 9 1.017541 1 N pz - 8 0.777583 1 N py 21 -0.755224 4 H s - 17 -0.754863 2 H s 5 -0.640232 1 N pz - 19 -0.603826 3 H s 22 -0.509658 5 H s - 4 -0.489877 1 N py 7 -0.463210 1 N px + 19 -1.625817 3 H s 7 1.100969 1 N px + 21 1.032607 4 H s 8 0.798916 1 N py + 3 -0.694340 1 N px 18 0.612111 3 H s + 17 0.599028 2 H s 4 -0.503886 1 N py + 20 -0.386759 4 H s 9 -0.252115 1 N pz + + Vector 15 Occ=0.000000D+00 E= 5.326946D-01 + MO Center= -3.7D-01, 3.1D+00, 2.1D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.532881 2 H s 21 -1.285476 4 H s + 9 -0.917687 1 N pz 7 -0.737688 1 N px + 8 0.726766 1 N py 5 0.579138 1 N pz + 16 -0.575531 2 H s 20 0.485950 4 H s + 3 0.465518 1 N px 4 -0.458666 1 N py center of mass -------------- - x = -0.19489220 y = 6.10922859 z = 3.30288134 + x = 0.03465030 y = 5.63602895 z = 2.73644316 moments of inertia (a.u.) ------------------ - 9.884378417098 -0.038970312618 -0.056534683680 - -0.038970312618 9.959792322933 0.123275590681 - -0.056534683680 0.123275590681 9.987993962553 + 34.503941633749 4.912485261680 5.862516390077 + 4.912485261680 26.892436850600 -11.996728413119 + 5.862516390077 -11.996728413119 22.508833754657 Multipole analysis of the density --------------------------------- @@ -18659,16 +16215,16 @@ QM/MM of Lys monomer - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 - 1 1 0 0 -0.192356 0.973219 0.973219 -2.138794 - 1 0 1 0 6.115782 -30.545814 -30.545814 67.207410 - 1 0 0 1 3.302587 -16.512382 -16.512382 36.327350 + 1 1 0 0 -0.174422 0.943035 0.943035 -2.060492 + 1 0 1 0 6.077759 -30.468368 -30.468368 67.014496 + 1 0 0 1 3.256959 -16.421201 -16.421201 36.099362 - 2 2 0 0 -3.205971 -4.307230 -4.307230 5.408489 - 2 1 1 0 -1.158177 5.935345 5.935345 -13.028868 - 2 1 0 1 -0.606280 3.200479 3.200479 -7.007238 - 2 0 2 0 34.120228 -190.709509 -190.709509 415.539245 - 2 0 1 1 20.134407 -100.847418 -100.847418 221.829244 - 2 0 0 2 7.612940 -58.623731 -58.623731 124.860402 + 2 2 0 0 -3.232547 -4.322038 -4.322038 5.411530 + 2 1 1 0 -1.074726 5.755272 5.755272 -12.585270 + 2 1 0 1 -0.572036 3.103621 3.103621 -6.779278 + 2 0 2 0 33.671378 -189.813424 -189.813424 413.298226 + 2 0 1 1 19.800689 -100.077675 -100.077675 219.956039 + 2 0 0 2 7.360489 -58.090203 -58.090203 123.540896 Parallel integral file used 1 records with 0 large values @@ -18692,112 +16248,73 @@ QM/MM of Lys monomer atom coordinates gradient x y z x y z - 1 N -0.195620 6.108374 3.303511 0.003537 -0.012860 -0.012088 - 2 H 0.011132 5.210170 5.002659 -0.000652 0.005144 -0.012284 - 3 H 0.898977 7.706492 3.264423 -0.005797 -0.010007 -0.001165 - 4 H -2.048472 6.579306 3.017626 0.012885 -0.003640 0.000558 - 5 H_L 0.368912 4.952826 1.918062 -0.009973 0.021363 0.024979 + 1 N -0.191883 6.096934 3.290269 -0.008413 0.013041 0.018604 + 2 H 0.015316 5.195881 4.984772 -0.000694 0.005962 -0.013075 + 3 H 0.907423 7.686377 3.248219 -0.006908 -0.011490 -0.000918 + 4 H -2.041758 6.569111 2.998100 0.013438 -0.003569 0.000860 + 5 H_L 0.401709 4.884590 1.836387 0.002577 -0.003944 -0.005471 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.19 | + | CPU | 0.00 | 0.11 | ---------------------------------------- - | WALL | 0.00 | 0.19 | + | WALL | 0.00 | 0.11 | ---------------------------------------- - in qmmm_link_forces - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - forces on link bond 1 5 - -0.0101634173 0.0211156607 0.0251082243 + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system + in mm_get_solute_force + out mm_get_solute_force ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -56.401961 (-.148083E+06 kjoule/mol) - quantum energy adjusted -0.401961 (-.105535E+04 kjoule/mol) - classical energy 0.059495 (0.156203E+03 kjoule/mol) - total qmmm energy -0.342466 (-.899144E+03 kjoule/mol) + quantum energy -56.402989003 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.402989003 (-.105805E+04 kjoule/mol) + classical energy 0.059409768 (0.155980E+03 kjoule/mol) + total qmmm energy -0.343579235 (-.902067E+03 kjoule/mol) ------------------------------------------------------------------------ + in mm_write_restart + out mm_write_restart Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 10 -0.34246596 -2.2E-05 0.00079 0.00031 0.00652 0.01063 218.4 +@ 10 -0.34357924 -2.1D-05 0.00143 0.00064 0.00687 0.01170 74.7 - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.10306881 3.23266889 1.74797655 - 2 H 1.0000 0.00813837 2.75799137 2.64714779 - 3 H 1.0000 0.47586049 4.07834224 1.72652696 - 4 H 1.0000 -1.08363864 3.48164606 1.59693969 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 11.8033510138 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -2.4965576034 62.2601631982 34.4052023071 - - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces + in task_qmmm_energy + in task_qmmm_energy_sp + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.48956225 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.103 3.233 1.748 7.00 -ATOM 2 H 0.008 2.758 2.647 1.00 -ATOM 3 H 0.476 4.078 1.727 1.00 -ATOM 4 H -1.084 3.482 1.597 1.00 -ATOM 5 H_L 0.195 2.621 1.015 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished + qmmm_energy_gradient doing energy + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + number of active qm atoms 0 + NWChem DFT Module ----------------- @@ -18821,9 +16338,9 @@ ATOM 5 H_L 0.195 2.621 1.015 1.00 Maximum number of iterations: 100 AO basis - number of functions: 23 number of shells: 14 - Convergence on energy requested: 1.00E-06 - Convergence on density requested: 1.00E-05 - Convergence on gradient requested: 5.00E-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -18849,7 +16366,7 @@ ATOM 5 H_L 0.195 2.621 1.015 1.00 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -18861,199 +16378,207 @@ ATOM 5 H_L 0.195 2.621 1.015 1.00 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00E-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-08 - Spatial weight screening/radius(au): 1.51E+01 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : QM/MM of Lys monomer - Time prior to 1st pass: 207.8 + Time after variat. SCF: 59.8 + Time prior to 1st pass: 59.8 - #quartets = 5.565E+03 #integrals = 3.621E+04 #direct = 0.0% #cached =100.0% + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% Integral file = ./lys.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 35196 + Max. records in memory = 3 Max. records in file = ****** No. of bits per label = 8 No. of bits per value = 64 Grid_pts file = ./lys.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 37 Max. recs in file = 187705 + Max. records in memory = 37 Max. recs in file = 47641992 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.10 32097731 - Stack Space remaining (MW): 32.76 32763015 + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.4019515278 -7.29E+01 4.72E-05 1.48E-06 209.7 - d= 0,ls=0.0,diis 2 -56.4019518310 -3.03E-07 1.01E-05 7.41E-08 210.3 - d= 0,ls=0.0,diis 3 -56.4019518315 -5.32E-10 5.37E-06 7.43E-08 210.8 + d= 0,ls=0.0,diis 1 -56.4030504846 -7.27D+01 1.28D-04 8.90D-06 60.3 + d= 0,ls=0.0,diis 2 -56.4030513051 -8.20D-07 6.55D-05 7.84D-06 60.5 + d= 0,ls=0.0,diis 3 -56.4030519860 -6.81D-07 1.77D-05 1.03D-06 60.7 + d= 0,ls=0.0,diis 4 -56.4030520872 -1.01D-07 1.49D-06 3.65D-09 60.8 - Total DFT energy = -56.401951831493 - One electron energy = -105.064724396868 - Coulomb energy = 39.811036500346 - Exchange-Corr. energy = -7.618226427528 - Nuclear repulsion energy = 16.469962492557 + Total DFT energy = -56.403052087210 + One electron energy = -104.740639753353 + Coulomb energy = 39.658957780816 + Exchange-Corr. energy = -7.599775168711 + Nuclear repulsion energy = 16.278405054038 - Numeric. integr. density = 9.999998711574 + Numeric. integr. density = 9.999999494782 - Total iterative time = 3.0s + Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 2 Occ=2.000000E+00 E=-1.165287E+00 - MO Center= -9.8E-02, 3.2E+00, 1.7E+00, r^2= 7.0E-01 + Vector 1 Occ=2.000000D+00 E=-1.424159D+01 + MO Center= -1.0D-01, 3.2D+00, 1.7D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.452347 1 N s 2 0.433892 1 N s - 1 -0.208414 1 N s + 1 -0.989767 1 N s - Vector 3 Occ=2.000000E+00 E=-7.774314E-01 - MO Center= -5.8E-02, 3.1E+00, 1.6E+00, r^2= 8.6E-01 + Vector 2 Occ=2.000000D+00 E=-1.158153D+00 + MO Center= -1.0D-01, 3.2D+00, 1.7D+00, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -0.421020 1 N pz 22 0.270488 5 H s - 4 -0.262546 1 N py 9 -0.243066 1 N pz - 3 0.196192 1 N px 8 -0.150867 1 N py + 6 -0.458661 1 N s 2 -0.433271 1 N s + 1 0.208367 1 N s - Vector 4 Occ=2.000000E+00 E=-7.760957E-01 - MO Center= -2.4E-01, 3.2E+00, 1.9E+00, r^2= 8.8E-01 + Vector 3 Occ=2.000000D+00 E=-7.742150D-01 + MO Center= -2.3D-01, 3.2D+00, 1.9D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.323348 1 N px 5 0.320682 1 N pz - 4 -0.273222 1 N py 16 0.227305 2 H s - 20 -0.217098 4 H s 7 0.189376 1 N px - 9 0.188127 1 N pz 8 -0.159965 1 N py + 5 -0.345559 1 N pz 3 -0.313644 1 N px + 4 0.252272 1 N py 16 -0.233539 2 H s + 20 0.212059 4 H s 9 -0.202125 1 N pz + 7 -0.183416 1 N px - Vector 5 Occ=2.000000E+00 E=-7.745204E-01 - MO Center= -1.8E-02, 3.4E+00, 1.8E+00, r^2= 8.7E-01 + Vector 4 Occ=2.000000D+00 E=-7.725526D-01 + MO Center= -4.6D-02, 3.4D+00, 1.8D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.373537 1 N py 3 0.373256 1 N px - 18 0.267127 3 H s 7 0.219158 1 N px - 8 0.218762 1 N py + 3 0.405068 1 N px 4 0.313467 1 N py + 18 0.251919 3 H s 7 0.237190 1 N px + 8 0.183394 1 N py 20 -0.150234 4 H s - Vector 6 Occ=0.000000E+00 E=-2.262065E-01 - MO Center= -1.1E-01, 3.3E+00, 1.8E+00, r^2= 3.1E+00 + Vector 5 Occ=2.000000D+00 E=-7.650140D-01 + MO Center= -2.0D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.693331 1 N s 19 -0.709948 3 H s - 17 -0.703401 2 H s 21 -0.703114 4 H s - 23 -0.620273 5 H s 2 0.308419 1 N s + 5 -0.376838 1 N pz 4 -0.345114 1 N py + 22 0.271870 5 H s 9 -0.224449 1 N pz + 8 -0.205323 1 N py - Vector 7 Occ=0.000000E+00 E=-1.541587E-01 - MO Center= 1.3E-01, 3.8E+00, 1.8E+00, r^2= 2.4E+00 + Vector 6 Occ=0.000000D+00 E=-2.297686D-01 + MO Center= -6.4D-02, 3.2D+00, 1.7D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.461648 3 H s 21 -0.777542 4 H s - 7 -0.648118 1 N px 17 -0.636334 2 H s - 8 -0.593234 1 N py 3 -0.331628 1 N px - 4 -0.303642 1 N py 18 0.232602 3 H s - 9 0.185131 1 N pz + 6 1.660146 1 N s 23 -0.753149 5 H s + 19 -0.651508 3 H s 21 -0.647837 4 H s + 17 -0.647397 2 H s 2 0.309371 1 N s - Vector 8 Occ=0.000000E+00 E=-1.528711E-01 - MO Center= -5.4E-01, 3.1E+00, 2.2E+00, r^2= 2.4E+00 + Vector 7 Occ=0.000000D+00 E=-1.627747D-01 + MO Center= 1.1D-01, 2.9D+00, 1.3D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -1.296720 2 H s 21 1.220280 4 H s - 9 0.573604 1 N pz 7 0.552233 1 N px - 8 -0.424520 1 N py 5 0.292256 1 N pz - 3 0.281402 1 N px 4 -0.216350 1 N py - 16 -0.203255 2 H s 20 0.191199 4 H s + 23 -1.417364 5 H s 9 -0.624311 1 N pz + 19 0.600148 3 H s 8 -0.555842 1 N py + 21 0.529149 4 H s 17 0.520114 2 H s + 5 -0.330604 1 N pz 4 -0.294438 1 N py + 22 -0.249463 5 H s 7 0.236900 1 N px - Vector 9 Occ=0.000000E+00 E=-1.456976E-01 - MO Center= 1.2E-01, 2.7E+00, 1.2E+00, r^2= 2.2E+00 + Vector 8 Occ=0.000000D+00 E=-1.520229D-01 + MO Center= 8.8D-02, 3.8D+00, 1.8D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -1.638733 5 H s 9 -0.680202 1 N pz - 8 -0.533340 1 N py 17 0.515973 2 H s - 21 0.508000 4 H s 19 0.417422 3 H s - 5 -0.338633 1 N pz 7 0.296026 1 N px - 4 -0.265693 1 N py 22 -0.236646 5 H s + 19 -1.426465 3 H s 21 0.835537 4 H s + 7 0.678731 1 N px 17 0.658052 2 H s + 8 0.545051 1 N py 3 0.346762 1 N px + 4 0.278569 1 N py 9 -0.227809 1 N pz + 18 -0.224059 3 H s - Vector 10 Occ=0.000000E+00 E= 2.895598E-01 - MO Center= -1.7E-01, 3.4E+00, 1.9E+00, r^2= 1.6E+00 + Vector 9 Occ=0.000000D+00 E=-1.507174D-01 + MO Center= -5.2D-01, 3.1D+00, 2.2D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.957551 1 N pz 8 0.826648 1 N py - 22 0.698111 5 H s 7 -0.377310 1 N px - 5 -0.365746 1 N pz 4 -0.317432 1 N py - 18 -0.256715 3 H s 20 -0.237853 4 H s - 14 0.237023 1 N dyz 16 -0.234984 2 H s + 17 1.316028 2 H s 21 -1.205554 4 H s + 9 -0.585826 1 N pz 7 -0.540112 1 N px + 8 0.427766 1 N py 5 -0.298038 1 N pz + 3 -0.274811 1 N px 4 0.217661 1 N py + 16 0.203752 2 H s 20 -0.186614 4 H s - Vector 11 Occ=0.000000E+00 E= 2.970276E-01 - MO Center= -1.4E-01, 3.1E+00, 1.7E+00, r^2= 1.6E+00 + Vector 10 Occ=0.000000D+00 E= 2.983218D-01 + MO Center= -1.6D-01, 3.1D+00, 1.7D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -1.043098 1 N px 8 -0.740434 1 N py - 18 0.653907 3 H s 20 -0.431303 4 H s - 3 0.410338 1 N px 4 0.293018 1 N py - 16 -0.244303 2 H s 11 0.243947 1 N dxy - 9 0.238513 1 N pz + 7 -0.953676 1 N px 8 -0.867482 1 N py + 18 0.680157 3 H s 3 0.373335 1 N px + 20 -0.364550 4 H s 4 0.342923 1 N py + 16 -0.271142 2 H s 11 0.249116 1 N dxy + 9 0.223592 1 N pz - Vector 12 Occ=0.000000E+00 E= 2.981712E-01 - MO Center= -1.6E-02, 3.3E+00, 1.6E+00, r^2= 1.6E+00 + Vector 11 Occ=0.000000D+00 E= 2.997695D-01 + MO Center= 1.0D-02, 3.3D+00, 1.6D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.875082 1 N pz 7 -0.694680 1 N px - 8 0.693635 1 N py 16 0.629251 2 H s - 20 -0.516474 4 H s 5 0.340880 1 N pz - 4 -0.270806 1 N py 3 0.270537 1 N px + 9 -0.820028 1 N pz 7 -0.799619 1 N px + 8 0.666354 1 N py 16 0.595313 2 H s + 20 -0.560144 4 H s 5 0.316810 1 N pz + 3 0.310549 1 N px 4 -0.259512 1 N py + 10 -0.154647 1 N dxx - Vector 13 Occ=0.000000E+00 E= 5.291312E-01 - MO Center= 1.1E-01, 3.7E+00, 1.8E+00, r^2= 2.1E+00 + Vector 12 Occ=0.000000D+00 E= 3.008203D-01 + MO Center= -1.5D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.687249 3 H s 7 -0.982482 1 N px - 8 -0.936492 1 N py 21 -0.835073 4 H s - 17 -0.720765 2 H s 18 -0.636495 3 H s - 3 0.617515 1 N px 4 0.588300 1 N py - 20 0.306328 4 H s 9 0.288487 1 N pz + 9 -0.964544 1 N pz 22 -0.703251 5 H s + 8 -0.678335 1 N py 7 0.412169 1 N px + 5 0.400463 1 N pz 16 0.287930 2 H s + 4 0.286236 1 N py 14 -0.262204 1 N dyz + 20 0.250898 4 H s 18 0.192929 3 H s - Vector 14 Occ=0.000000E+00 E= 5.305102E-01 - MO Center= -4.4E-01, 3.1E+00, 2.1E+00, r^2= 2.1E+00 + Vector 13 Occ=0.000000D+00 E= 5.162338D-01 + MO Center= 1.3D-01, 2.8D+00, 1.2D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.455106 2 H s 21 -1.396063 4 H s - 9 -0.878290 1 N pz 7 -0.865812 1 N px - 8 0.637773 1 N py 5 0.552392 1 N pz - 16 -0.545219 2 H s 3 0.544549 1 N px - 20 0.522829 4 H s 4 -0.401120 1 N py + 23 1.806494 5 H s 9 0.982559 1 N pz + 8 0.853743 1 N py 22 -0.737544 5 H s + 5 -0.613637 1 N pz 4 -0.532416 1 N py + 19 -0.491286 3 H s 21 -0.446967 4 H s + 17 -0.440795 2 H s 7 -0.383841 1 N px - Vector 15 Occ=0.000000E+00 E= 5.390088E-01 - MO Center= -4.7E-02, 3.0E+00, 1.6E+00, r^2= 2.2E+00 + Vector 14 Occ=0.000000D+00 E= 5.310407D-01 + MO Center= 7.3D-02, 3.7D+00, 1.8D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.601397 5 H s 9 1.018064 1 N pz - 8 0.781673 1 N py 17 -0.753729 2 H s - 21 -0.747692 4 H s 5 -0.640540 1 N pz - 19 -0.612130 3 H s 22 -0.510236 5 H s - 4 -0.492501 1 N py 7 -0.455897 1 N px + 19 1.644718 3 H s 7 -1.031034 1 N px + 21 -0.911158 4 H s 8 -0.858448 1 N py + 17 -0.725248 2 H s 3 0.650000 1 N px + 18 -0.622982 3 H s 4 0.541223 1 N py + 20 0.337595 4 H s 9 0.334887 1 N pz + + Vector 15 Occ=0.000000D+00 E= 5.324061D-01 + MO Center= -4.2D-01, 3.1D+00, 2.1D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.475005 2 H s 21 -1.369079 4 H s + 9 -0.890963 1 N pz 7 -0.833021 1 N px + 8 0.652718 1 N py 5 0.562217 1 N pz + 16 -0.555038 2 H s 3 0.525645 1 N px + 20 0.516704 4 H s 4 -0.411887 1 N py center of mass -------------- - x = -0.19392459 y = 6.10973182 z = 3.30252077 + x = 0.03671544 y = 5.63786443 z = 2.73647274 moments of inertia (a.u.) ------------------ - 9.882303904975 -0.036306967436 -0.060779236830 - -0.036306967436 9.959566974515 0.122824325764 - -0.060779236830 0.122824325764 9.986396176263 + 34.553150871143 4.900314761922 5.837567306036 + 4.900314761922 26.885115597179 -12.015325324981 + 5.837567306036 -12.015325324981 22.538952194891 Multipole analysis of the density --------------------------------- @@ -19062,32 +16587,38 @@ QM/MM of Lys monomer - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 - 1 1 0 0 -0.190792 0.968269 0.968269 -2.127329 - 1 0 1 0 6.116361 -30.548355 -30.548355 67.213072 - 1 0 0 1 3.301980 -16.510544 -16.510544 36.323068 + 1 1 0 0 -0.171567 0.928983 0.928983 -2.029533 + 1 0 1 0 6.080917 -30.481038 -30.481038 67.042993 + 1 0 0 1 3.257283 -16.421445 -16.421445 36.100174 - 2 2 0 0 -3.206168 -4.305166 -4.305166 5.404165 - 2 1 1 0 -1.150214 5.906173 5.906173 -12.962559 - 2 1 0 1 -0.598631 3.182852 3.182852 -6.964334 - 2 0 2 0 34.126601 -190.740062 -190.740062 415.606725 - 2 0 1 1 20.132802 -100.844712 -100.844712 221.822225 - 2 0 0 2 7.609004 -58.611383 -58.611383 124.831771 + 2 2 0 0 -3.234877 -4.318878 -4.318878 5.402880 + 2 1 1 0 -1.056576 5.671187 5.671187 -12.398950 + 2 1 0 1 -0.559906 3.056296 3.056296 -6.672498 + 2 0 2 0 33.713943 -189.972354 -189.972354 413.658651 + 2 0 1 1 19.813211 -100.120754 -100.120754 220.054719 + 2 0 0 2 7.362625 -58.094273 -58.094273 123.551170 Parallel integral file used 1 records with 0 large values + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -56.401952 (-.148083E+06 kjoule/mol) - quantum energy adjusted -0.401952 (-.105532E+04 kjoule/mol) - classical energy 0.059484 (0.156175E+03 kjoule/mol) - total qmmm energy -0.342468 (-.899149E+03 kjoule/mol) + quantum energy -56.403052087 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403052087 (-.105821E+04 kjoule/mol) + classical energy 0.059466463 (0.156129E+03 kjoule/mol) + total qmmm energy -0.343585624 (-.902084E+03 kjoule/mol) ------------------------------------------------------------------------ + in mm_write_restart + out mm_write_restart Line search: - step= 1.00 grad=-2.5E-06 hess= 6.3E-07 energy= -0.342468 mode=accept - new step= 1.00 predicted energy= -0.342468 + step= 1.00 grad=-9.6D-06 hess= 3.2D-06 energy= -0.343586 mode=downhill + new step= 1.48 predicted energy= -0.343586 -------- Step 11 @@ -19101,10 +16632,10 @@ QM/MM of Lys monomer No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.10306881 3.23266889 1.74797655 - 2 H 1.0000 0.00813837 2.75799137 2.64714779 - 3 H 1.0000 0.47586049 4.07834224 1.72652696 - 4 H 1.0000 -1.08363864 3.48164606 1.59693969 + 1 N 7.0000 -0.09931508 3.22825992 1.74113862 + 2 H 1.0000 0.01363517 2.75238841 2.63913228 + 3 H 1.0000 0.48169379 4.07246516 1.71697635 + 4 H 1.0000 -1.07939176 3.47689275 1.58774439 Atomic Mass ----------- @@ -19113,228 +16644,51 @@ QM/MM of Lys monomer H 1.007825 - Effective nuclear repulsion energy (a.u.) 11.8033510138 + Effective nuclear repulsion energy (a.u.) 11.8043138545 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -2.4965576034 62.2601631982 34.4052023071 + -2.4174666311 62.1711644908 34.2641778566 - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in mm_get_solute_force_quant - in mm_get_solute_force_gen - out mm_get_solute_force_gen - out mm_get_solute_force_quant - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.48956225 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.103 3.233 1.748 7.00 -ATOM 2 H 0.008 2.758 2.647 1.00 -ATOM 3 H 0.476 4.078 1.727 1.00 -ATOM 4 H -1.084 3.482 1.597 1.00 -ATOM 5 H_L 0.195 2.621 1.015 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished - Current QM/MM geometry - ---------------------- + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 4 5 + i_ig 19 20 + 21 22 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 - - Geometry "geometry" -> "full_geometry" - -------------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.10306881 3.23266889 1.74797655 - 2 H 1.0000 0.00813837 2.75799137 2.64714779 - 3 H 1.0000 0.47586049 4.07834224 1.72652696 - 4 H 1.0000 -1.08363864 3.48164606 1.59693969 - 5 H_L 1.0000 0.19538720 2.62096643 1.01489101 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - H_L 1.007825 - - - Effective nuclear repulsion energy (a.u.) 16.4699624926 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -2.1273293331 67.2130715803 36.3230682251 - - NWChem DFT Module - ----------------- - - - QM/MM of Lys monomer - - - - The DFT is already converged - - Total DFT energy = -56.401951831493 - - - - NWChem DFT Gradient Module - -------------------------- - - - QM/MM of Lys monomer - - - - charge = 1.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 N -0.194772 6.108858 3.303197 0.003464 -0.012813 -0.011990 - 2 H 0.015379 5.211848 5.002384 -0.000545 0.005185 -0.012354 - 3 H 0.899246 7.706949 3.262663 -0.005866 -0.010142 -0.001103 - 4 H -2.047780 6.579357 3.017778 0.012914 -0.003597 0.000461 - 5 H_L 0.369228 4.952908 1.917866 -0.009966 0.021367 0.024985 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.18 | - ---------------------------------------- - | WALL | 0.00 | 0.19 | - ---------------------------------------- - in qmmm_link_forces - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - forces on link bond 1 5 - -0.0101556728 0.0211235742 0.0251111059 ------------------------------------------------------------------------- - QM/MM Energy ------------------------------------------------------------------------- - quantum energy -56.401952 (-.148083E+06 kjoule/mol) - quantum energy adjusted -0.401952 (-.105532E+04 kjoule/mol) - classical energy 0.059484 (0.156175E+03 kjoule/mol) - total qmmm energy -0.342468 (-.899149E+03 kjoule/mol) ------------------------------------------------------------------------- - - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 11 -0.34246783 -1.9E-06 0.00063 0.00026 0.00147 0.00425 223.4 - ok - - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.10219232 3.23305529 1.74770811 - 2 H 1.0000 0.01594594 2.76075349 2.64708462 - 3 H 1.0000 0.47483958 4.07944099 1.72448622 - 4 H 1.0000 -1.08331854 3.48104332 1.59776978 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 11.8050782730 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -2.4715334130 62.2714315667 34.3992441700 - - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces - exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.4893407 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.102 3.233 1.748 7.00 -ATOM 2 H 0.016 2.761 2.647 1.00 -ATOM 3 H 0.475 4.079 1.724 1.00 -ATOM 4 H -1.083 3.481 1.598 1.00 -ATOM 5 H_L 0.196 2.621 1.015 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished NWChem DFT Module ----------------- @@ -19358,9 +16712,9 @@ ATOM 5 H_L 0.196 2.621 1.015 1.00 Maximum number of iterations: 100 AO basis - number of functions: 23 number of shells: 14 - Convergence on energy requested: 1.00E-06 - Convergence on density requested: 1.00E-05 - Convergence on gradient requested: 5.00E-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -19386,7 +16740,7 @@ ATOM 5 H_L 0.196 2.621 1.015 1.00 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -19398,201 +16752,206 @@ ATOM 5 H_L 0.196 2.621 1.015 1.00 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00E-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-08 - Spatial weight screening/radius(au): 1.51E+01 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : QM/MM of Lys monomer - Time prior to 1st pass: 212.5 + Time after variat. SCF: 60.9 + Time prior to 1st pass: 60.9 - #quartets = 5.565E+03 #integrals = 3.621E+04 #direct = 0.0% #cached =100.0% + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% Integral file = ./lys.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 35196 + Max. records in memory = 3 Max. records in file = ****** No. of bits per label = 8 No. of bits per value = 64 Grid_pts file = ./lys.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 37 Max. recs in file = 187705 + Max. records in memory = 37 Max. recs in file = 47641850 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.10 32097731 - Stack Space remaining (MW): 32.76 32763015 + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.4019296659 -7.29E+01 1.75E-04 2.06E-05 214.4 - d= 0,ls=0.0,diis 2 -56.4019338562 -4.19E-06 3.01E-05 7.29E-07 214.9 - d= 0,ls=0.0,diis 3 -56.4019339062 -5.00E-08 1.33E-05 3.17E-07 215.5 - d= 0,ls=0.0,diis 4 -56.4019339346 -2.84E-08 4.00E-06 5.00E-08 216.1 + d= 0,ls=0.0,diis 1 -56.4030805701 -7.27D+01 6.23D-05 2.09D-06 61.5 + d= 0,ls=0.0,diis 2 -56.4030807618 -1.92D-07 3.18D-05 1.85D-06 61.6 + d= 0,ls=0.0,diis 3 -56.4030809229 -1.61D-07 8.58D-06 2.40D-07 61.8 - Total DFT energy = -56.401933934572 - One electron energy = -105.068733979522 - Coulomb energy = 39.813528870283 - Exchange-Corr. energy = -7.618519101475 - Nuclear repulsion energy = 16.471790276142 + Total DFT energy = -56.403080922930 + One electron energy = -104.732255765711 + Coulomb energy = 39.655653951852 + Exchange-Corr. energy = -7.599361919563 + Nuclear repulsion energy = 16.272882810492 - Numeric. integr. density = 9.999999943462 + Numeric. integr. density = 9.999999783104 - Total iterative time = 3.6s + Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 2 Occ=2.000000E+00 E=-1.165351E+00 - MO Center= -9.7E-02, 3.2E+00, 1.7E+00, r^2= 7.0E-01 + Vector 1 Occ=2.000000D+00 E=-1.424163D+01 + MO Center= -9.9D-02, 3.2D+00, 1.7D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.452286 1 N s 2 0.433894 1 N s - 1 -0.208414 1 N s + 1 0.989768 1 N s - Vector 3 Occ=2.000000E+00 E=-7.773971E-01 - MO Center= -3.3E-02, 3.1E+00, 1.6E+00, r^2= 8.6E-01 + Vector 2 Occ=2.000000D+00 E=-1.157947D+00 + MO Center= -1.0D-01, 3.2D+00, 1.7D+00, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.428125 1 N pz 4 0.287451 1 N py - 22 -0.272002 5 H s 9 0.247206 1 N pz - 8 0.165434 1 N py + 6 -0.458839 1 N s 2 -0.433252 1 N s + 1 0.208365 1 N s - Vector 4 Occ=2.000000E+00 E=-7.765813E-01 - MO Center= -2.6E-01, 3.2E+00, 1.9E+00, r^2= 8.8E-01 + Vector 3 Occ=2.000000D+00 E=-7.741086D-01 + MO Center= -2.3D-01, 3.2D+00, 1.9D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.361652 1 N px 5 0.289425 1 N pz - 4 -0.259580 1 N py 20 -0.231654 4 H s - 16 0.212576 2 H s 7 0.211793 1 N px - 9 0.169956 1 N pz 8 -0.151803 1 N py + 5 0.344272 1 N pz 3 0.317228 1 N px + 4 -0.249415 1 N py 16 0.232591 2 H s + 20 -0.213243 4 H s 9 0.201419 1 N pz + 7 0.185538 1 N px - Vector 5 Occ=2.000000E+00 E=-7.742116E-01 - MO Center= -1.7E-02, 3.4E+00, 1.8E+00, r^2= 8.7E-01 + Vector 4 Occ=2.000000D+00 E=-7.722869D-01 + MO Center= -4.2D-02, 3.4D+00, 1.8D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.364878 1 N py 3 0.364379 1 N px - 18 0.261301 3 H s 8 0.213883 1 N py - 7 0.213792 1 N px + 3 0.401456 1 N px 4 0.317518 1 N py + 18 0.252613 3 H s 7 0.235162 1 N px + 8 0.185896 1 N py - Vector 6 Occ=0.000000E+00 E=-2.261717E-01 - MO Center= -1.1E-01, 3.3E+00, 1.8E+00, r^2= 3.1E+00 + Vector 5 Occ=2.000000D+00 E=-7.649126D-01 + MO Center= -2.1D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.693685 1 N s 19 -0.707926 3 H s - 21 -0.704896 4 H s 17 -0.703625 2 H s - 23 -0.620682 5 H s 2 0.308409 1 N s + 5 0.377569 1 N pz 4 0.343359 1 N py + 22 -0.271929 5 H s 9 0.224904 1 N pz + 8 0.204339 1 N py - Vector 7 Occ=0.000000E+00 E=-1.542371E-01 - MO Center= 1.5E-01, 3.8E+00, 1.8E+00, r^2= 2.4E+00 + Vector 6 Occ=0.000000D+00 E=-2.298641D-01 + MO Center= -6.2D-02, 3.2D+00, 1.7D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.457036 3 H s 21 0.748747 4 H s - 17 0.682926 2 H s 7 0.634635 1 N px - 8 0.596007 1 N py 3 0.324632 1 N px - 4 0.305169 1 N py 18 -0.231693 3 H s - 9 -0.217662 1 N pz + 6 -1.659412 1 N s 23 0.751893 5 H s + 19 0.652750 3 H s 17 0.647297 2 H s + 21 0.647183 4 H s 2 -0.309431 1 N s - Vector 8 Occ=0.000000E+00 E=-1.526589E-01 - MO Center= -5.6E-01, 3.1E+00, 2.2E+00, r^2= 2.4E+00 + Vector 7 Occ=0.000000D+00 E=-1.628245D-01 + MO Center= 1.1D-01, 2.9D+00, 1.3D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -1.275973 2 H s 21 1.245396 4 H s - 7 0.576223 1 N px 9 0.563694 1 N pz - 8 -0.407529 1 N py 3 0.293511 1 N px - 5 0.287124 1 N pz 4 -0.207545 1 N py - 16 -0.199145 2 H s 20 0.194613 4 H s + 23 1.417567 5 H s 9 0.623930 1 N pz + 19 -0.602925 3 H s 8 0.557165 1 N py + 21 -0.525127 4 H s 17 -0.518326 2 H s + 5 0.330495 1 N pz 4 0.295260 1 N py + 22 0.249505 5 H s 7 -0.234370 1 N px - Vector 9 Occ=0.000000E+00 E=-1.457140E-01 - MO Center= 1.4E-01, 2.7E+00, 1.2E+00, r^2= 2.2E+00 + Vector 8 Occ=0.000000D+00 E=-1.522746D-01 + MO Center= 1.0D-01, 3.8D+00, 1.8D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -1.639590 5 H s 9 -0.679065 1 N pz - 8 -0.543595 1 N py 17 0.509277 2 H s - 21 0.486744 4 H s 19 0.446717 3 H s - 5 -0.338029 1 N pz 7 0.279422 1 N px - 4 -0.270946 1 N py 22 -0.236826 5 H s + 19 -1.423904 3 H s 21 0.812642 4 H s + 17 0.685957 2 H s 7 0.667393 1 N px + 8 0.551791 1 N py 3 0.341272 1 N px + 4 0.282290 1 N py 9 -0.241849 1 N pz + 18 -0.224291 3 H s - Vector 10 Occ=0.000000E+00 E= 2.895124E-01 - MO Center= -1.6E-01, 3.4E+00, 1.9E+00, r^2= 1.6E+00 + Vector 9 Occ=0.000000D+00 E=-1.507909D-01 + MO Center= -5.4D-01, 3.1D+00, 2.2D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.971654 1 N pz 8 -0.785412 1 N py - 22 -0.697616 5 H s 7 0.426251 1 N px - 5 0.371517 1 N pz 4 0.300426 1 N py - 20 0.258418 4 H s 16 0.249921 2 H s - 14 -0.240424 1 N dyz 18 0.221576 3 H s + 17 1.301123 2 H s 21 -1.222316 4 H s + 9 -0.580215 1 N pz 7 -0.554411 1 N px + 8 0.416430 1 N py 5 -0.295321 1 N pz + 3 -0.282222 1 N px 4 0.211990 1 N py + 16 0.201591 2 H s 20 -0.189283 4 H s - Vector 11 Occ=0.000000E+00 E= 2.962866E-01 - MO Center= -1.8E-01, 3.1E+00, 1.7E+00, r^2= 1.6E+00 + Vector 10 Occ=0.000000D+00 E= 2.984591D-01 + MO Center= -1.5D-01, 3.1D+00, 1.7D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.896753 1 N py 7 0.872372 1 N px - 18 -0.673483 3 H s 4 -0.354049 1 N py - 3 -0.345024 1 N px 9 -0.342672 1 N pz - 16 0.342422 2 H s 20 0.318052 4 H s - 11 -0.239746 1 N dxy + 7 0.985690 1 N px 8 0.817627 1 N py + 18 -0.667492 3 H s 3 -0.386948 1 N px + 20 0.386500 4 H s 4 -0.322715 1 N py + 16 0.277444 2 H s 9 -0.264658 1 N pz + 11 -0.244620 1 N dxy - Vector 12 Occ=0.000000E+00 E= 2.988439E-01 - MO Center= 1.9E-02, 3.3E+00, 1.6E+00, r^2= 1.6E+00 + Vector 11 Occ=0.000000D+00 E= 2.999484D-01 + MO Center= 9.2D-03, 3.3D+00, 1.6D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -0.877701 1 N px 9 -0.823969 1 N pz - 20 -0.585582 4 H s 16 0.575610 2 H s - 8 0.540543 1 N py 3 0.341173 1 N px - 5 0.319687 1 N pz 4 -0.210022 1 N py - 10 -0.156245 1 N dxx + 9 0.810798 1 N pz 7 0.790243 1 N px + 8 -0.688082 1 N py 16 -0.596043 2 H s + 20 0.557312 4 H s 5 -0.312999 1 N pz + 3 -0.307028 1 N px 4 0.268466 1 N py + 10 0.154943 1 N dxx - Vector 13 Occ=0.000000E+00 E= 5.291792E-01 - MO Center= 9.9E-02, 3.7E+00, 1.8E+00, r^2= 2.1E+00 + Vector 12 Occ=0.000000D+00 E= 3.009148D-01 + MO Center= -1.5D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.674006 3 H s 7 -0.986577 1 N px - 8 -0.923693 1 N py 21 -0.849056 4 H s - 17 -0.741253 2 H s 18 -0.627790 3 H s - 3 0.620058 1 N px 4 0.580390 1 N py - 9 0.314894 1 N pz 20 0.314565 4 H s + 9 0.961478 1 N pz 8 0.716797 1 N py + 22 0.704822 5 H s 5 -0.399480 1 N pz + 7 -0.346867 1 N px 4 -0.301447 1 N py + 16 -0.280502 2 H s 14 0.260731 1 N dyz + 18 -0.229648 3 H s 20 -0.222534 4 H s - Vector 14 Occ=0.000000E+00 E= 5.306634E-01 - MO Center= -4.4E-01, 3.1E+00, 2.1E+00, r^2= 2.1E+00 + Vector 13 Occ=0.000000D+00 E= 5.161850D-01 + MO Center= 1.3D-01, 2.8D+00, 1.2D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -1.446860 2 H s 21 1.403312 4 H s - 7 0.875348 1 N px 9 0.868513 1 N pz - 8 -0.638586 1 N py 3 -0.550546 1 N px - 5 -0.546355 1 N pz 16 0.541182 2 H s - 20 -0.527490 4 H s 4 0.401633 1 N py + 23 1.805856 5 H s 9 0.982288 1 N pz + 8 0.855215 1 N py 22 -0.737107 5 H s + 5 -0.613488 1 N pz 4 -0.533365 1 N py + 19 -0.494308 3 H s 21 -0.445747 4 H s + 17 -0.440830 2 H s 7 -0.381597 1 N px - Vector 15 Occ=0.000000E+00 E= 5.390259E-01 - MO Center= -2.9E-02, 3.0E+00, 1.6E+00, r^2= 2.2E+00 + Vector 14 Occ=0.000000D+00 E= 5.306845D-01 + MO Center= 9.1D-02, 3.7D+00, 1.8D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.604188 5 H s 9 1.019077 1 N pz - 8 0.796576 1 N py 17 -0.749183 2 H s - 21 -0.719223 4 H s 19 -0.645166 3 H s - 5 -0.641196 1 N pz 22 -0.511594 5 H s - 4 -0.502141 1 N py 7 -0.428059 1 N px + 19 -1.648308 3 H s 7 1.009466 1 N px + 21 0.874456 4 H s 8 0.873753 1 N py + 17 0.758913 2 H s 3 -0.636287 1 N px + 18 0.626122 3 H s 4 -0.550765 1 N py + 9 -0.358671 1 N pz 20 -0.322132 4 H s + + Vector 15 Occ=0.000000D+00 E= 5.322713D-01 + MO Center= -4.4D-01, 3.1D+00, 2.1D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.456877 2 H s 21 -1.390265 4 H s + 9 -0.881786 1 N pz 7 -0.859205 1 N px + 8 0.630569 1 N py 5 0.556399 1 N pz + 16 -0.548955 2 H s 3 0.542152 1 N px + 20 0.524219 4 H s 4 -0.397890 1 N py center of mass -------------- - x = -0.19185289 y = 6.11064666 z = 3.30197153 + x = 0.03771599 y = 5.63875372 z = 2.73648707 moments of inertia (a.u.) ------------------ - 9.878359957162 -0.024986251924 -0.077703545977 - -0.024986251924 9.960185878797 0.118649838382 - -0.077703545977 0.118649838382 9.982977053058 + 34.577033005246 4.894395096863 5.825474111768 + 4.894395096863 26.881614022866 -12.024328521069 + 5.825474111768 -12.024328521069 22.553614466191 Multipole analysis of the density --------------------------------- @@ -19601,32 +16960,409 @@ QM/MM of Lys monomer - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 - 1 1 0 0 -0.186864 0.957407 0.957407 -2.101677 - 1 0 1 0 6.118093 -30.553157 -30.553157 67.224408 - 1 0 0 1 3.301211 -16.507763 -16.507763 36.316737 + 1 1 0 0 -0.170205 0.922164 0.922164 -2.014534 + 1 0 1 0 6.082430 -30.487185 -30.487185 67.056800 + 1 0 0 1 3.257432 -16.421568 -16.421568 36.100567 - 2 2 0 0 -3.206751 -4.300805 -4.300805 5.394860 - 2 1 1 0 -1.132961 5.843131 5.843131 -12.819222 - 2 1 0 1 -0.576130 3.142746 3.142746 -6.861622 - 2 0 2 0 34.145767 -190.797771 -190.797771 415.741309 - 2 0 1 1 20.136033 -100.844540 -100.844540 221.825113 - 2 0 0 2 7.604396 -58.592807 -58.592807 124.790010 + 2 2 0 0 -3.235992 -4.317381 -4.317381 5.398770 + 2 1 1 0 -1.047907 5.630354 5.630354 -12.308615 + 2 1 0 1 -0.554094 3.033331 3.033331 -6.620756 + 2 0 2 0 33.734369 -190.049488 -190.049488 413.833344 + 2 0 1 1 19.819175 -100.141674 -100.141674 220.102523 + 2 0 0 2 7.363597 -58.096279 -58.096279 123.556156 Parallel integral file used 1 records with 0 large values + + + NWChem DFT Gradient Module + -------------------------- + + + QM/MM of Lys monomer + + + + charge = 1.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 N -0.187678 6.100527 3.290275 -0.008951 0.012005 0.018125 + 2 H 0.025767 5.201260 4.987237 -0.000537 0.005501 -0.012297 + 3 H 0.910269 7.695843 3.244615 -0.005949 -0.009891 -0.000806 + 4 H -2.039755 6.570375 3.000402 0.012962 -0.003380 0.000623 + 5 H_L 0.402933 4.885635 1.836389 0.002476 -0.004234 -0.005645 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system + in mm_get_solute_force + out mm_get_solute_force ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -56.401934 (-.148083E+06 kjoule/mol) - quantum energy adjusted -0.401934 (-.105528E+04 kjoule/mol) - classical energy 0.059460 (0.156113E+03 kjoule/mol) - total qmmm energy -0.342474 (-.899165E+03 kjoule/mol) + quantum energy -56.403080923 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403080923 (-.105829E+04 kjoule/mol) + classical energy 0.059494382 (0.156202E+03 kjoule/mol) + total qmmm energy -0.343586541 (-.902086E+03 kjoule/mol) ------------------------------------------------------------------------ + in mm_write_restart + out mm_write_restart + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 11 -0.34358654 -7.3D-06 0.00046 0.00024 0.00497 0.01045 78.1 + ok + + in task_qmmm_energy + in task_qmmm_energy_sp + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main + exiting out of qmmm_forces since interface is set qm + qmmm_energy_gradient doing energy + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + number of active qm atoms 0 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 5.0 434 + H 0.35 45 6.0 434 + H_L 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 62.5 + Time prior to 1st pass: 62.5 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47641941 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.4030859828 -7.27D+01 4.25D-05 1.11D-06 63.1 + d= 0,ls=0.0,diis 2 -56.4030862306 -2.48D-07 1.20D-05 9.29D-08 63.3 + d= 0,ls=0.0,diis 3 -56.4030862251 5.49D-09 6.72D-06 1.50D-07 63.4 + + + Total DFT energy = -56.403086225069 + One electron energy = -104.729900648636 + Coulomb energy = 39.654427360814 + Exchange-Corr. energy = -7.599216873323 + Nuclear repulsion energy = 16.271603936076 + + Numeric. integr. density = 9.999999815187 + + Total iterative time = 0.9s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.424164D+01 + MO Center= -1.0D-01, 3.2D+00, 1.7D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 -0.989768 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.157899D+00 + MO Center= -1.0D-01, 3.2D+00, 1.7D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.458880 1 N s 2 -0.433248 1 N s + 1 0.208365 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.740980D-01 + MO Center= -2.3D-01, 3.2D+00, 1.9D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.341973 1 N pz 3 -0.322460 1 N px + 4 0.245795 1 N py 16 -0.230971 2 H s + 20 0.215220 4 H s 9 -0.200081 1 N pz + 7 -0.188608 1 N px + + Vector 4 Occ=2.000000D+00 E=-7.721896D-01 + MO Center= -3.8D-02, 3.4D+00, 1.8D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.395598 1 N px 4 0.324996 1 N py + 18 0.253966 3 H s 7 0.231733 1 N px + 8 0.190320 1 N py + + Vector 5 Occ=2.000000D+00 E=-7.649093D-01 + MO Center= -2.3D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.379803 1 N pz 4 0.338905 1 N py + 22 -0.272066 5 H s 9 0.226234 1 N pz + 8 0.201733 1 N py + + Vector 6 Occ=0.000000D+00 E=-2.298889D-01 + MO Center= -6.3D-02, 3.2D+00, 1.7D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.659185 1 N s 23 0.751959 5 H s + 19 0.652569 3 H s 17 0.647309 2 H s + 21 0.647025 4 H s 2 -0.309440 1 N s + + Vector 7 Occ=0.000000D+00 E=-1.628400D-01 + MO Center= 1.1D-01, 2.9D+00, 1.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.417494 5 H s 9 -0.625712 1 N pz + 19 0.596821 3 H s 8 -0.553874 1 N py + 21 0.527519 4 H s 17 0.522437 2 H s + 5 -0.331454 1 N pz 4 -0.293573 1 N py + 22 -0.249535 5 H s 7 0.237328 1 N px + + Vector 8 Occ=0.000000D+00 E=-1.523208D-01 + MO Center= 1.1D-01, 3.8D+00, 1.8D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.427119 3 H s 21 -0.795750 4 H s + 17 -0.698595 2 H s 7 -0.659479 1 N px + 8 -0.559608 1 N py 3 -0.337249 1 N px + 4 -0.286346 1 N py 9 0.244962 1 N pz + 18 0.224893 3 H s + + Vector 9 Occ=0.000000D+00 E=-1.508127D-01 + MO Center= -5.5D-01, 3.1D+00, 2.2D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.292181 2 H s 21 -1.232204 4 H s + 9 -0.576716 1 N pz 7 -0.562347 1 N px + 8 0.410441 1 N py 5 -0.293598 1 N pz + 3 -0.286318 1 N px 4 0.208979 1 N py + 16 0.200226 2 H s 20 -0.190808 4 H s + + Vector 10 Occ=0.000000D+00 E= 2.983976D-01 + MO Center= -1.5D-01, 3.1D+00, 1.7D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.992151 1 N px 8 -0.789836 1 N py + 18 0.656326 3 H s 20 -0.390870 4 H s + 3 0.390206 1 N px 9 0.317599 1 N pz + 4 0.310836 1 N py 16 -0.296876 2 H s + 11 0.238945 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 3.000387D-01 + MO Center= 1.0D-02, 3.3D+00, 1.6D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.815675 1 N pz 7 0.798272 1 N px + 8 -0.673297 1 N py 16 -0.595272 2 H s + 20 0.559745 4 H s 5 -0.315147 1 N pz + 3 -0.310020 1 N px 4 0.262478 1 N py + 10 0.154923 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 3.009840D-01 + MO Center= -1.6D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.940582 1 N pz 8 -0.761389 1 N py + 22 -0.705191 5 H s 5 0.391458 1 N pz + 4 0.318743 1 N py 7 0.306076 1 N px + 18 0.262354 3 H s 16 0.261345 2 H s + 14 -0.256137 1 N dyz 20 0.208285 4 H s + + Vector 13 Occ=0.000000D+00 E= 5.161438D-01 + MO Center= 1.3D-01, 2.8D+00, 1.2D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.805905 5 H s 9 -0.983839 1 N pz + 8 -0.852090 1 N py 22 0.737348 5 H s + 5 0.614413 1 N pz 4 0.531393 1 N py + 19 0.490396 3 H s 21 0.446689 4 H s + 17 0.442954 2 H s 7 0.384282 1 N px + + Vector 14 Occ=0.000000D+00 E= 5.306364D-01 + MO Center= 9.6D-02, 3.7D+00, 1.8D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.649555 3 H s 7 0.998521 1 N px + 8 0.883415 1 N py 21 0.858182 4 H s + 17 0.774929 2 H s 3 -0.629374 1 N px + 18 0.626276 3 H s 4 -0.556838 1 N py + 9 -0.365445 1 N pz 20 -0.316260 4 H s + + Vector 15 Occ=0.000000D+00 E= 5.322282D-01 + MO Center= -4.4D-01, 3.1D+00, 2.1D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.448262 2 H s 21 -1.399742 4 H s + 9 -0.877319 1 N pz 7 -0.870603 1 N px + 8 0.621056 1 N py 5 0.553569 1 N pz + 3 0.549337 1 N px 16 -0.546044 2 H s + 20 0.527568 4 H s 4 -0.391878 1 N py + + + center of mass + -------------- + x = 0.03655466 y = 5.63799294 z = 2.73693125 + + moments of inertia (a.u.) + ------------------ + 34.576928519036 4.901647672032 5.835988337110 + 4.901647672032 26.899349491831 -12.022371101669 + 5.835988337110 -12.022371101669 22.552463796231 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.171834 0.930128 0.930128 -2.032090 + 1 0 1 0 6.081390 -30.481983 -30.481983 67.045357 + 1 0 0 1 3.258327 -16.424695 -16.424695 36.107717 + + 2 2 0 0 -3.236157 -4.320328 -4.320328 5.404499 + 2 1 1 0 -1.058090 5.678148 5.678148 -12.414385 + 2 1 0 1 -0.558200 3.059516 3.059516 -6.677232 + 2 0 2 0 33.722917 -189.986809 -189.986809 413.696534 + 2 0 1 1 19.822170 -100.143983 -100.143983 220.110137 + 2 0 0 2 7.369318 -58.117108 -58.117108 123.603534 + + + Parallel integral file used 1 records with 0 large values + + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.403086225 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403086225 (-.105830E+04 kjoule/mol) + classical energy 0.059498101 (0.156212E+03 kjoule/mol) + total qmmm energy -0.343588124 (-.902091E+03 kjoule/mol) +------------------------------------------------------------------------ + + in mm_write_restart + out mm_write_restart Line search: - step= 1.00 grad=-9.3E-06 hess= 3.5E-06 energy= -0.342474 mode=downhill - new step= 1.34 predicted energy= -0.342474 + step= 1.00 grad=-1.9D-06 hess= 3.0D-07 energy= -0.343588 mode=accept + new step= 1.00 predicted energy= -0.343588 -------- Step 12 @@ -19640,10 +17376,10 @@ QM/MM of Lys monomer No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.10189573 3.23318605 1.74761727 - 2 H 1.0000 0.01858790 2.76168814 2.64706325 - 3 H 1.0000 0.47449412 4.07981279 1.72379566 - 4 H 1.0000 -1.08321023 3.48083937 1.59805067 + 1 N 7.0000 -0.10015032 3.22770971 1.74143518 + 2 H 1.0000 0.01281738 2.75126872 2.63927530 + 3 H 1.0000 0.48022559 4.07243916 1.71858986 + 4 H 1.0000 -1.08030647 3.47599476 1.58760955 Atomic Mass ----------- @@ -19652,90 +17388,50 @@ QM/MM of Lys monomer H 1.007825 - Effective nuclear repulsion energy (a.u.) 11.8056105689 + Effective nuclear repulsion energy (a.u.) 11.8034684356 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -2.4630656075 62.2752446113 34.3972280270 + -2.4345637031 62.1600242427 34.2711652996 - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in mm_get_solute_force_quant - in mm_get_solute_force_gen - out mm_get_solute_force_gen - out mm_get_solute_force_quant - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.48926587 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.102 3.233 1.748 7.00 -ATOM 2 H 0.019 2.762 2.647 1.00 -ATOM 3 H 0.474 4.080 1.724 1.00 -ATOM 4 H -1.083 3.481 1.598 1.00 -ATOM 5 H_L 0.196 2.621 1.015 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "full_geometry" - -------------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.10189573 3.23318605 1.74761727 - 2 H 1.0000 0.01858790 2.76168814 2.64706325 - 3 H 1.0000 0.47449412 4.07981279 1.72379566 - 4 H 1.0000 -1.08321023 3.48083937 1.59805067 - 5 H_L 1.0000 0.19583199 2.62101459 1.01462708 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - H_L 1.007825 - - - Effective nuclear repulsion energy (a.u.) 16.4723547464 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -2.0929968053 67.2282440075 36.3145951925 + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 4 5 + i_ig 19 20 + 21 22 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 NWChem DFT Module ----------------- @@ -19744,277 +17440,10 @@ ATOM 5 H_L 0.196 2.621 1.015 1.00 QM/MM of Lys monomer - Caching 1-el integrals - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 5 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 1 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - AO basis - number of functions: 23 - number of shells: 14 - Convergence on energy requested: 1.00E-06 - Convergence on density requested: 1.00E-05 - Convergence on gradient requested: 5.00E-04 + The DFT is already converged - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 5.0 434 - H 0.35 45 6.0 434 - H_L 0.35 45 6.0 434 - Grid pruning is: on - Number of quadrature shells: 229 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00E-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-08 - Spatial weight screening/radius(au): 1.51E+01 - - - Loading old vectors from job with title : - -QM/MM of Lys monomer - - Time prior to 1st pass: 216.2 - - #quartets = 5.565E+03 #integrals = 3.621E+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./lys.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 35196 - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = ./lys.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 37 Max. recs in file = 187705 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.10 32097685 - Stack Space remaining (MW): 32.76 32763015 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.4019262302 -7.29E+01 5.90E-05 2.35E-06 218.2 - d= 0,ls=0.0,diis 2 -56.4019267092 -4.79E-07 1.02E-05 8.34E-08 218.8 - d= 0,ls=0.0,diis 3 -56.4019267144 -5.16E-09 4.72E-06 4.15E-08 219.3 - - - Total DFT energy = -56.401926714399 - One electron energy = -105.068925628625 - Coulomb energy = 39.813120434994 - Exchange-Corr. energy = -7.618476267162 - Nuclear repulsion energy = 16.472354746394 - - Numeric. integr. density = 9.999999716007 - - Total iterative time = 3.1s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 2 Occ=2.000000E+00 E=-1.165381E+00 - MO Center= -9.6E-02, 3.2E+00, 1.7E+00, r^2= 7.0E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.452267 1 N s 2 0.433900 1 N s - 1 -0.208415 1 N s - - Vector 3 Occ=2.000000E+00 E=-7.774099E-01 - MO Center= -2.3E-02, 3.1E+00, 1.6E+00, r^2= 8.6E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.436858 1 N pz 4 0.286598 1 N py - 22 -0.270630 5 H s 9 0.252335 1 N pz - 8 0.164938 1 N py - - Vector 4 Occ=2.000000E+00 E=-7.767531E-01 - MO Center= -2.7E-01, 3.2E+00, 1.8E+00, r^2= 8.8E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 -0.372475 1 N px 4 0.268030 1 N py - 5 -0.267132 1 N pz 20 0.236382 4 H s - 7 -0.218075 1 N px 16 -0.205235 2 H s - 9 -0.157051 1 N pz 8 0.156609 1 N py - - Vector 5 Occ=2.000000E+00 E=-7.740946E-01 - MO Center= -1.8E-02, 3.4E+00, 1.8E+00, r^2= 8.8E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.363208 1 N px 4 0.359426 1 N py - 18 0.258767 3 H s 7 0.213055 1 N px - 8 0.210742 1 N py - - Vector 6 Occ=0.000000E+00 E=-2.261649E-01 - MO Center= -1.1E-01, 3.3E+00, 1.8E+00, r^2= 3.1E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.693779 1 N s 19 -0.707175 3 H s - 21 -0.705522 4 H s 17 -0.703743 2 H s - 23 -0.620792 5 H s 2 0.308410 1 N s - - Vector 7 Occ=0.000000E+00 E=-1.542702E-01 - MO Center= 1.5E-01, 3.8E+00, 1.9E+00, r^2= 2.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -1.454982 3 H s 21 0.741258 4 H s - 17 0.695945 2 H s 7 0.630993 1 N px - 8 0.595907 1 N py 3 0.322740 1 N px - 4 0.305162 1 N py 18 -0.231319 3 H s - 9 -0.227496 1 N pz - - Vector 8 Occ=0.000000E+00 E=-1.525945E-01 - MO Center= -5.6E-01, 3.1E+00, 2.2E+00, r^2= 2.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.269976 2 H s 21 -1.252213 4 H s - 7 -0.582955 1 N px 9 -0.560484 1 N pz - 8 0.403011 1 N py 3 -0.296907 1 N px - 5 -0.285474 1 N pz 4 0.205203 1 N py - 16 0.197916 2 H s 20 -0.195515 4 H s - - Vector 9 Occ=0.000000E+00 E=-1.457225E-01 - MO Center= 1.4E-01, 2.7E+00, 1.2E+00, r^2= 2.2E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -1.639724 5 H s 9 -0.678535 1 N pz - 8 -0.547098 1 N py 17 0.506831 2 H s - 21 0.479477 4 H s 19 0.456744 3 H s - 5 -0.337761 1 N pz 7 0.273744 1 N px - 4 -0.272746 1 N py 22 -0.236867 5 H s - - Vector 10 Occ=0.000000E+00 E= 2.894828E-01 - MO Center= -1.6E-01, 3.4E+00, 1.9E+00, r^2= 1.6E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.977141 1 N pz 8 0.768390 1 N py - 22 0.696862 5 H s 7 -0.443927 1 N px - 5 -0.373806 1 N pz 4 -0.293457 1 N py - 20 -0.265604 4 H s 16 -0.256034 2 H s - 14 0.241629 1 N dyz 18 -0.207943 3 H s - - Vector 11 Occ=0.000000E+00 E= 2.960302E-01 - MO Center= -1.8E-01, 3.1E+00, 1.7E+00, r^2= 1.6E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -0.924476 1 N py 7 -0.841539 1 N px - 18 0.676834 3 H s 4 0.364841 1 N py - 16 -0.350411 2 H s 9 0.341465 1 N pz - 3 0.333437 1 N px 20 -0.299748 4 H s - 11 0.239643 1 N dxy - - Vector 12 Occ=0.000000E+00 E= 2.990856E-01 - MO Center= 2.2E-02, 3.3E+00, 1.6E+00, r^2= 1.6E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -0.898852 1 N px 9 -0.818133 1 N pz - 20 -0.592418 4 H s 16 0.568112 2 H s - 8 0.518025 1 N py 3 0.349060 1 N px - 5 0.316940 1 N pz 4 -0.201042 1 N py - 10 -0.156858 1 N dxx - - Vector 13 Occ=0.000000E+00 E= 5.291860E-01 - MO Center= 9.5E-02, 3.7E+00, 1.8E+00, r^2= 2.1E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -1.669176 3 H s 7 0.987643 1 N px - 8 0.919269 1 N py 21 0.853440 4 H s - 17 0.748875 2 H s 18 0.624668 3 H s - 3 -0.620705 1 N px 4 -0.577647 1 N py - 9 -0.324378 1 N pz 20 -0.317254 4 H s - - Vector 14 Occ=0.000000E+00 E= 5.307033E-01 - MO Center= -4.5E-01, 3.1E+00, 2.1E+00, r^2= 2.1E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.443964 2 H s 21 -1.405869 4 H s - 7 -0.878776 1 N px 9 -0.865239 1 N pz - 8 0.638464 1 N py 3 0.552695 1 N px - 5 0.544328 1 N pz 16 -0.539803 2 H s - 20 0.529080 4 H s 4 -0.401556 1 N py - - Vector 15 Occ=0.000000E+00 E= 5.390257E-01 - MO Center= -2.3E-02, 3.0E+00, 1.6E+00, r^2= 2.2E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 1.604969 5 H s 9 1.019010 1 N pz - 8 0.801932 1 N py 17 -0.747084 2 H s - 21 -0.709521 4 H s 19 -0.656776 3 H s - 5 -0.641155 1 N pz 22 -0.512014 5 H s - 4 -0.505598 1 N py 7 -0.418478 1 N px - - - center of mass - -------------- - x = -0.19115186 y = 6.11095624 z = 3.30178568 - - moments of inertia (a.u.) - ------------------ - 9.877043526327 -0.021180892878 -0.083437610226 - -0.021180892878 9.960485668759 0.117240525066 - -0.083437610226 0.117240525066 9.981915070870 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 - - 1 1 0 0 -0.185507 0.953745 0.953745 -2.092997 - 1 0 1 0 6.118692 -30.554776 -30.554776 67.228244 - 1 0 0 1 3.300953 -16.506821 -16.506821 36.314595 - - 2 2 0 0 -3.206829 -4.299325 -4.299325 5.391821 - 2 1 1 0 -1.126931 5.821876 5.821876 -12.770683 - 2 1 0 1 -0.568425 3.129220 3.129220 -6.826865 - 2 0 2 0 34.152507 -190.817180 -190.817180 415.786867 - 2 0 1 1 20.137179 -100.844453 -100.844453 221.826085 - 2 0 0 2 7.602927 -58.586481 -58.586481 124.775888 - - - Parallel integral file used 1 records with 0 large values + Total DFT energy = -56.403086225069 @@ -20035,112 +17464,73 @@ QM/MM of Lys monomer atom coordinates gradient x y z x y z - 1 N -0.192555 6.109836 3.302518 0.003257 -0.012814 -0.011804 - 2 H 0.035126 5.218834 5.002224 0.000022 0.005382 -0.012498 - 3 H 0.896664 7.709728 3.257501 -0.006157 -0.010620 -0.000711 - 4 H -2.046971 6.577833 3.019878 0.012855 -0.003256 -0.000020 - 5 H_L 0.370069 4.952999 1.917367 -0.009978 0.021309 0.025034 + 1 N -0.189257 6.099487 3.290835 -0.008958 0.012034 0.018030 + 2 H 0.024221 5.199144 4.987507 -0.000474 0.005465 -0.012199 + 3 H 0.907495 7.695794 3.247664 -0.005953 -0.009837 -0.000749 + 4 H -2.041483 6.568678 3.000147 0.012929 -0.003340 0.000592 + 5 H_L 0.402473 4.885333 1.836552 0.002457 -0.004323 -0.005674 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.18 | + | CPU | 0.00 | 0.11 | ---------------------------------------- - | WALL | 0.00 | 0.19 | + | WALL | 0.00 | 0.11 | ---------------------------------------- - in qmmm_link_forces - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - forces on link bond 1 5 - -0.0101435199 0.0211171067 0.0251270069 + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system + in mm_get_solute_force + out mm_get_solute_force ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -56.401927 (-.148083E+06 kjoule/mol) - quantum energy adjusted -0.401927 (-.105526E+04 kjoule/mol) - classical energy 0.059453 (0.156094E+03 kjoule/mol) - total qmmm energy -0.342474 (-.899165E+03 kjoule/mol) + quantum energy -56.403086225 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403086225 (-.105830E+04 kjoule/mol) + classical energy 0.059498101 (0.156212E+03 kjoule/mol) + total qmmm energy -0.343588124 (-.902091E+03 kjoule/mol) ------------------------------------------------------------------------ + in mm_write_restart + out mm_write_restart Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 12 -0.34247375 -5.9E-06 0.00059 0.00031 0.00641 0.01975 232.2 - +@ 12 -0.34358812 -1.6D-06 0.00041 0.00023 0.00168 0.00305 80.2 + ok ok - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.10239867 3.23277734 1.74785918 - 2 H 1.0000 0.01796289 2.76101371 2.64723433 - 3 H 1.0000 0.47362481 4.07987490 1.72436372 - 4 H 1.0000 -1.08385132 3.47997643 1.59841928 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 11.8047688359 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -2.4737539420 62.2670503638 34.4025212569 - - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces + in task_qmmm_energy + in task_qmmm_energy_sp + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.48934283 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.102 3.233 1.748 7.00 -ATOM 2 H 0.018 2.761 2.647 1.00 -ATOM 3 H 0.474 4.080 1.724 1.00 -ATOM 4 H -1.084 3.480 1.598 1.00 -ATOM 5 H_L 0.196 2.621 1.015 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished + qmmm_energy_gradient doing energy + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + number of active qm atoms 0 + NWChem DFT Module ----------------- @@ -20164,9 +17554,9 @@ ATOM 5 H_L 0.196 2.621 1.015 1.00 Maximum number of iterations: 100 AO basis - number of functions: 23 number of shells: 14 - Convergence on energy requested: 1.00E-06 - Convergence on density requested: 1.00E-05 - Convergence on gradient requested: 5.00E-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -20192,7 +17582,7 @@ ATOM 5 H_L 0.196 2.621 1.015 1.00 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -20204,200 +17594,207 @@ ATOM 5 H_L 0.196 2.621 1.015 1.00 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00E-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-08 - Spatial weight screening/radius(au): 1.51E+01 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : QM/MM of Lys monomer - Time prior to 1st pass: 220.9 + Time after variat. SCF: 64.1 + Time prior to 1st pass: 64.1 - #quartets = 5.565E+03 #integrals = 3.621E+04 #direct = 0.0% #cached =100.0% + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% Integral file = ./lys.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 35196 + Max. records in memory = 3 Max. records in file = ****** No. of bits per label = 8 No. of bits per value = 64 Grid_pts file = ./lys.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 37 Max. recs in file = 187705 + Max. records in memory = 37 Max. recs in file = 47641870 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.10 32097731 - Stack Space remaining (MW): 32.76 32763015 + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.4019334888 -7.29E+01 2.47E-05 3.84E-07 222.8 - d= 0,ls=0.0,diis 2 -56.4019335574 -6.86E-08 1.05E-05 1.16E-07 223.4 - d= 0,ls=0.0,diis 3 -56.4019335617 -4.35E-09 4.74E-06 7.29E-08 223.9 + d= 0,ls=0.0,diis 1 -56.4030896920 -7.27D+01 1.11D-04 7.83D-06 64.7 + d= 0,ls=0.0,diis 2 -56.4030914436 -1.75D-06 2.41D-05 3.56D-07 64.9 + d= 0,ls=0.0,diis 3 -56.4030914190 2.46D-08 1.39D-05 6.13D-07 65.0 + d= 0,ls=0.0,diis 4 -56.4030914796 -6.07D-08 1.23D-06 2.82D-09 65.2 - Total DFT energy = -56.401933561725 - One electron energy = -105.068255719966 - Coulomb energy = 39.813371386903 - Exchange-Corr. energy = -7.618498591258 - Nuclear repulsion energy = 16.471449362595 + Total DFT energy = -56.403091479640 + One electron energy = -104.725196480940 + Coulomb energy = 39.651688383506 + Exchange-Corr. energy = -7.598892861119 + Nuclear repulsion energy = 16.269309478914 - Numeric. integr. density = 9.999999714636 + Numeric. integr. density = 10.000000306074 - Total iterative time = 3.0s + Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 2 Occ=2.000000E+00 E=-1.165339E+00 - MO Center= -9.7E-02, 3.2E+00, 1.7E+00, r^2= 7.0E-01 + Vector 1 Occ=2.000000D+00 E=-1.424165D+01 + MO Center= -1.0D-01, 3.2D+00, 1.7D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.452296 1 N s 2 0.433892 1 N s - 1 -0.208414 1 N s + 1 0.989769 1 N s - Vector 3 Occ=2.000000E+00 E=-7.773985E-01 - MO Center= -2.6E-02, 3.1E+00, 1.6E+00, r^2= 8.6E-01 + Vector 2 Occ=2.000000D+00 E=-1.157815D+00 + MO Center= -1.0D-01, 3.2D+00, 1.7D+00, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -0.430585 1 N pz 4 -0.291522 1 N py - 22 0.271564 5 H s 9 -0.248653 1 N pz - 8 -0.167824 1 N py + 6 -0.458951 1 N s 2 -0.433241 1 N s + 1 0.208364 1 N s - Vector 4 Occ=2.000000E+00 E=-7.766920E-01 - MO Center= -2.6E-01, 3.2E+00, 1.8E+00, r^2= 8.8E-01 + Vector 3 Occ=2.000000D+00 E=-7.741907D-01 + MO Center= -2.4D-01, 3.2D+00, 1.9D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.368625 1 N px 5 0.278648 1 N pz - 4 -0.261509 1 N py 20 -0.234421 4 H s - 7 0.215859 1 N px 16 0.208758 2 H s - 9 0.163714 1 N pz 8 -0.152871 1 N py + 3 -0.338149 1 N px 5 -0.335541 1 N pz + 4 0.233087 1 N py 16 -0.226136 2 H s + 20 0.220718 4 H s 7 -0.197819 1 N px + 9 -0.196328 1 N pz - Vector 5 Occ=2.000000E+00 E=-7.740693E-01 - MO Center= -1.9E-02, 3.4E+00, 1.8E+00, r^2= 8.8E-01 + Vector 4 Occ=2.000000D+00 E=-7.719204D-01 + MO Center= -2.7D-02, 3.4D+00, 1.8D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.363543 1 N px 4 0.360231 1 N py - 18 0.259149 3 H s 7 0.213277 1 N px - 8 0.211232 1 N py + 3 -0.376794 1 N px 4 -0.346984 1 N py + 18 -0.257586 3 H s 7 -0.220702 1 N px + 8 -0.203290 1 N py - Vector 6 Occ=0.000000E+00 E=-2.261791E-01 - MO Center= -1.1E-01, 3.3E+00, 1.8E+00, r^2= 3.1E+00 + Vector 5 Occ=2.000000D+00 E=-7.648871D-01 + MO Center= -3.0D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.693620 1 N s 19 -0.707699 3 H s - 21 -0.705149 4 H s 17 -0.703595 2 H s - 23 -0.620610 5 H s 2 0.308410 1 N s + 5 0.385728 1 N pz 4 0.325760 1 N py + 22 -0.272250 5 H s 9 0.229756 1 N pz + 8 0.194032 1 N py 3 -0.158250 1 N px - Vector 7 Occ=0.000000E+00 E=-1.543109E-01 - MO Center= 1.5E-01, 3.8E+00, 1.9E+00, r^2= 2.4E+00 + Vector 6 Occ=0.000000D+00 E=-2.299362D-01 + MO Center= -6.5D-02, 3.2D+00, 1.7D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.455294 3 H s 21 -0.739572 4 H s - 17 -0.695947 2 H s 7 -0.629653 1 N px - 8 -0.597726 1 N py 3 -0.322111 1 N px - 4 -0.306139 1 N py 18 0.231522 3 H s - 9 0.226084 1 N pz + 6 -1.658738 1 N s 23 0.752274 5 H s + 19 0.651680 3 H s 17 0.647322 2 H s + 21 0.647063 4 H s 2 -0.309453 1 N s - Vector 8 Occ=0.000000E+00 E=-1.526125E-01 - MO Center= -5.7E-01, 3.1E+00, 2.2E+00, r^2= 2.4E+00 + Vector 7 Occ=0.000000D+00 E=-1.628854D-01 + MO Center= 1.0D-01, 2.8D+00, 1.3D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.269837 2 H s 21 -1.252205 4 H s - 7 -0.583141 1 N px 9 -0.560964 1 N pz - 8 0.401860 1 N py 3 -0.297020 1 N px - 5 -0.285733 1 N pz 4 0.204636 1 N py - 16 0.197980 2 H s 20 -0.195554 4 H s + 23 -1.417168 5 H s 9 -0.630202 1 N pz + 19 0.577472 3 H s 8 -0.544378 1 N py + 21 0.537056 4 H s 17 0.533567 2 H s + 5 -0.333864 1 N pz 4 -0.288704 1 N py + 22 -0.249614 5 H s 7 0.246873 1 N px - Vector 9 Occ=0.000000E+00 E=-1.457116E-01 - MO Center= 1.4E-01, 2.7E+00, 1.2E+00, r^2= 2.2E+00 + Vector 8 Occ=0.000000D+00 E=-1.524264D-01 + MO Center= 1.4D-01, 3.8D+00, 1.9D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.639766 5 H s 9 0.678576 1 N pz - 8 0.545831 1 N py 17 -0.506926 2 H s - 21 -0.482574 4 H s 19 -0.453181 3 H s - 5 0.337774 1 N pz 7 -0.276243 1 N px - 4 0.272104 1 N py 22 0.236844 5 H s + 19 1.436548 3 H s 21 -0.755085 4 H s + 17 -0.723611 2 H s 7 -0.639388 1 N px + 8 -0.579662 1 N py 3 -0.326985 1 N px + 4 -0.296748 1 N py 9 0.249931 1 N pz + 18 0.226523 3 H s - Vector 10 Occ=0.000000E+00 E= 2.895178E-01 - MO Center= -1.6E-01, 3.4E+00, 1.9E+00, r^2= 1.6E+00 + Vector 9 Occ=0.000000D+00 E=-1.508147D-01 + MO Center= -5.7D-01, 3.1D+00, 2.2D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.977886 1 N pz 8 -0.768230 1 N py - 22 -0.696974 5 H s 7 0.443008 1 N px - 5 0.374066 1 N pz 4 0.293408 1 N py - 20 0.264737 4 H s 16 0.256220 2 H s - 14 -0.241632 1 N dyz 18 0.208502 3 H s + 17 -1.272725 2 H s 21 1.252818 4 H s + 7 0.580745 1 N px 9 0.569065 1 N pz + 8 -0.395321 1 N py 3 0.295779 1 N px + 5 0.289812 1 N pz 4 -0.201329 1 N py + 16 -0.197048 2 H s 20 0.193886 4 H s - Vector 11 Occ=0.000000E+00 E= 2.961116E-01 - MO Center= -1.8E-01, 3.1E+00, 1.7E+00, r^2= 1.6E+00 + Vector 10 Occ=0.000000D+00 E= 2.980400D-01 + MO Center= -1.5D-01, 3.1D+00, 1.7D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.921327 1 N py 7 0.846535 1 N px - 18 -0.676972 3 H s 4 -0.363694 1 N py - 16 0.347385 2 H s 9 -0.337505 1 N pz - 3 -0.335406 1 N px 20 0.303191 4 H s - 11 -0.239919 1 N dxy + 7 -0.973098 1 N px 8 -0.740895 1 N py + 18 0.627183 3 H s 9 0.452701 1 N pz + 3 0.384684 1 N px 20 -0.381571 4 H s + 16 -0.352664 2 H s 4 0.289611 1 N py + 11 0.222900 1 N dxy 5 -0.181383 1 N pz - Vector 12 Occ=0.000000E+00 E= 2.990450E-01 - MO Center= 2.1E-02, 3.3E+00, 1.6E+00, r^2= 1.6E+00 + Vector 11 Occ=0.000000D+00 E= 3.003888D-01 + MO Center= 1.8D-02, 3.3D+00, 1.6D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -0.894392 1 N px 9 -0.818746 1 N pz - 20 -0.590935 4 H s 16 0.569837 2 H s - 8 0.523693 1 N py 3 0.347413 1 N px - 5 0.317332 1 N pz 4 -0.203292 1 N py - 10 -0.156803 1 N dxx + 7 -0.851971 1 N px 9 -0.794077 1 N pz + 8 0.634753 1 N py 20 -0.580216 4 H s + 16 0.578184 2 H s 3 0.330698 1 N px + 5 0.306356 1 N pz 4 -0.247306 1 N py + 10 -0.157494 1 N dxx - Vector 13 Occ=0.000000E+00 E= 5.291204E-01 - MO Center= 9.9E-02, 3.7E+00, 1.8E+00, r^2= 2.1E+00 + Vector 12 Occ=0.000000D+00 E= 3.011746D-01 + MO Center= -1.7D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.672239 3 H s 7 -0.982120 1 N px - 8 -0.925312 1 N py 21 -0.844466 4 H s - 17 -0.751250 2 H s 18 -0.626569 3 H s - 3 0.617231 1 N px 4 0.581405 1 N py - 9 0.323724 1 N pz 20 0.313220 4 H s + 9 -0.901840 1 N pz 8 -0.841154 1 N py + 22 -0.699667 5 H s 5 0.376276 1 N pz + 4 0.349357 1 N py 18 0.330233 3 H s + 14 -0.246041 1 N dyz 16 0.227695 2 H s + 7 0.201154 1 N px 20 0.166081 4 H s - Vector 14 Occ=0.000000E+00 E= 5.306872E-01 - MO Center= -4.5E-01, 3.1E+00, 2.1E+00, r^2= 2.1E+00 + Vector 13 Occ=0.000000D+00 E= 5.160377D-01 + MO Center= 1.3D-01, 2.8D+00, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.441974 2 H s 21 -1.408322 4 H s - 7 -0.882386 1 N px 9 -0.865101 1 N pz - 8 0.633577 1 N py 3 0.554973 1 N px - 5 0.544232 1 N pz 16 -0.539219 2 H s - 20 0.529785 4 H s 4 -0.398485 1 N py + 23 -1.806101 5 H s 9 -0.987696 1 N pz + 8 -0.843562 1 N py 22 0.737976 5 H s + 5 0.616720 1 N pz 4 0.525976 1 N py + 19 0.478346 3 H s 21 0.450861 4 H s + 17 0.448479 2 H s 7 0.392174 1 N px - Vector 15 Occ=0.000000E+00 E= 5.390202E-01 - MO Center= -2.7E-02, 3.0E+00, 1.6E+00, r^2= 2.2E+00 + Vector 14 Occ=0.000000D+00 E= 5.305609D-01 + MO Center= 1.0D-01, 3.7D+00, 1.8D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.603991 5 H s 9 1.019146 1 N pz - 8 0.798547 1 N py 17 -0.748501 2 H s - 21 -0.714984 4 H s 19 -0.650738 3 H s - 5 -0.641248 1 N pz 22 -0.511449 5 H s - 4 -0.503436 1 N py 7 -0.423806 1 N px + 19 1.651379 3 H s 7 -0.975861 1 N px + 8 -0.904022 1 N py 21 -0.829064 4 H s + 17 -0.803899 2 H s 18 -0.625166 3 H s + 3 0.615076 1 N px 4 0.569795 1 N py + 9 0.376051 1 N pz 20 0.306781 4 H s + + Vector 15 Occ=0.000000D+00 E= 5.321657D-01 + MO Center= -4.5D-01, 3.1D+00, 2.1D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.431797 2 H s 21 1.416479 4 H s + 7 0.892487 1 N px 9 0.868480 1 N pz + 8 -0.602131 1 N py 3 -0.563136 1 N px + 5 -0.547982 1 N pz 16 0.540164 2 H s + 20 -0.534032 4 H s 4 0.379928 1 N py center of mass -------------- - x = -0.19213442 y = 6.11018990 z = 3.30227000 + x = 0.03404092 y = 5.63615838 z = 2.73810974 moments of inertia (a.u.) ------------------ - 9.878665583128 -0.022232648565 -0.082361182491 - -0.022232648565 9.960536396385 0.117202838426 - -0.082361182491 0.117202838426 9.983572851554 + 34.576588496309 4.919163631680 5.855544784245 + 4.919163631680 26.941859663991 -12.019098890541 + 5.855544784245 -12.019098890541 22.546244603927 Multipole analysis of the density --------------------------------- @@ -20406,32 +17803,38 @@ QM/MM of Lys monomer - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 - 1 1 0 0 -0.186651 0.958688 0.958688 -2.104026 - 1 0 1 0 6.117962 -30.550947 -30.550947 67.219856 - 1 0 0 1 3.301576 -16.509267 -16.509267 36.320110 + 1 1 0 0 -0.174933 0.947166 0.947166 -2.069266 + 1 0 1 0 6.078961 -30.469518 -30.469518 67.017997 + 1 0 0 1 3.260433 -16.432948 -16.432948 36.126328 - 2 2 0 0 -3.206699 -4.301386 -4.301386 5.396073 - 2 1 1 0 -1.133250 5.851097 5.851097 -12.835444 - 2 1 0 1 -0.572930 3.146236 3.146236 -6.865401 - 2 0 2 0 34.144127 -190.770908 -190.770908 415.685944 - 2 0 1 1 20.138634 -100.846749 -100.846749 221.832131 - 2 0 0 2 7.606757 -58.602777 -58.602777 124.812312 + 2 2 0 0 -3.236207 -4.326740 -4.326740 5.417273 + 2 1 1 0 -1.079105 5.780709 5.780709 -12.640523 + 2 1 0 1 -0.563689 3.115047 3.115047 -6.793782 + 2 0 2 0 33.695412 -189.836164 -189.836164 413.367739 + 2 0 1 1 19.829609 -100.154259 -100.154259 220.138127 + 2 0 0 2 7.382797 -58.171855 -58.171855 123.726508 Parallel integral file used 1 records with 0 large values + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -56.401934 (-.148083E+06 kjoule/mol) - quantum energy adjusted -0.401934 (-.105528E+04 kjoule/mol) - classical energy 0.059458 (0.156107E+03 kjoule/mol) - total qmmm energy -0.342476 (-.899170E+03 kjoule/mol) + quantum energy -56.403091480 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403091480 (-.105832E+04 kjoule/mol) + classical energy 0.059498182 (0.156212E+03 kjoule/mol) + total qmmm energy -0.343593298 (-.902104E+03 kjoule/mol) ------------------------------------------------------------------------ + in mm_write_restart + out mm_write_restart Line search: - step= 1.00 grad=-2.0E-06 hess= 8.9E-08 energy= -0.342476 mode=accept - new step= 1.00 predicted energy= -0.342476 + step= 1.00 grad=-6.8D-06 hess= 1.6D-06 energy= -0.343593 mode=downhill + new step= 2.10 predicted energy= -0.343595 -------- Step 13 @@ -20445,10 +17848,10 @@ QM/MM of Lys monomer No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.10239867 3.23277734 1.74785918 - 2 H 1.0000 0.01796289 2.76101371 2.64723433 - 3 H 1.0000 0.47362481 4.07987490 1.72436372 - 4 H 1.0000 -1.08385132 3.47997643 1.59841928 + 1 N 7.0000 -0.10404564 3.22489216 1.74313067 + 2 H 1.0000 0.01403056 2.74717138 2.64021598 + 3 H 1.0000 0.47116513 4.07311504 1.72473425 + 4 H 1.0000 -1.08545129 3.46949517 1.58888460 Atomic Mass ----------- @@ -20457,228 +17860,51 @@ QM/MM of Lys monomer H 1.007825 - Effective nuclear repulsion energy (a.u.) 11.8047688359 + Effective nuclear repulsion energy (a.u.) 11.8006897523 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -2.4737539420 62.2670503638 34.4025212569 + -2.5106428506 62.1040053685 34.3093917705 - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in mm_get_solute_force_quant - in mm_get_solute_force_gen - out mm_get_solute_force_gen - out mm_get_solute_force_quant - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.48934283 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.102 3.233 1.748 7.00 -ATOM 2 H 0.018 2.761 2.647 1.00 -ATOM 3 H 0.474 4.080 1.724 1.00 -ATOM 4 H -1.084 3.480 1.598 1.00 -ATOM 5 H_L 0.196 2.621 1.015 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished - Current QM/MM geometry - ---------------------- + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 4 5 + i_ig 19 20 + 21 22 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 - - Geometry "geometry" -> "full_geometry" - -------------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.10239867 3.23277734 1.74785918 - 2 H 1.0000 0.01796289 2.76101371 2.64723433 - 3 H 1.0000 0.47362481 4.07987490 1.72436372 - 4 H 1.0000 -1.08385132 3.47997643 1.59841928 - 5 H_L 1.0000 0.19565136 2.62091194 1.01474444 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - H_L 1.007825 - - - Effective nuclear repulsion energy (a.u.) 16.4714493626 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -2.1040264872 67.2198557742 36.3201101936 - - NWChem DFT Module - ----------------- - - - QM/MM of Lys monomer - - - - The DFT is already converged - - Total DFT energy = -56.401933561725 - - - - NWChem DFT Gradient Module - -------------------------- - - - QM/MM of Lys monomer - - - - charge = 1.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 N -0.193505 6.109063 3.302975 0.003232 -0.012900 -0.011861 - 2 H 0.033945 5.217559 5.002548 -0.000010 0.005360 -0.012462 - 3 H 0.895021 7.709846 3.258575 -0.006078 -0.010492 -0.000725 - 4 H -2.048182 6.576202 3.020574 0.012847 -0.003258 0.000007 - 5 H_L 0.369727 4.952805 1.917589 -0.009992 0.021289 0.025040 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 0.19 | - ---------------------------------------- - | WALL | 0.00 | 0.19 | - ---------------------------------------- - in qmmm_link_forces - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - forces on link bond 1 5 - -0.0101548598 0.0211022141 0.0251300656 ------------------------------------------------------------------------- - QM/MM Energy ------------------------------------------------------------------------- - quantum energy -56.401934 (-.148083E+06 kjoule/mol) - quantum energy adjusted -0.401934 (-.105528E+04 kjoule/mol) - classical energy 0.059458 (0.156107E+03 kjoule/mol) - total qmmm energy -0.342476 (-.899170E+03 kjoule/mol) ------------------------------------------------------------------------- - - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 13 -0.34247564 -1.9E-06 0.00058 0.00028 0.00105 0.00164 237.2 - ok ok ok - - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.10686201 3.22825964 1.75078122 - 2 H 1.0000 0.02042395 2.75612738 2.64979741 - 3 H 1.0000 0.46071139 4.08311347 1.72625640 - 4 H 1.0000 -1.09193449 3.46542671 1.60729388 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 11.7946872569 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -2.5678223977 62.1766811229 34.4663650350 - - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces - exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.49006684 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.107 3.228 1.751 7.00 -ATOM 2 H 0.020 2.756 2.650 1.00 -ATOM 3 H 0.461 4.083 1.726 1.00 -ATOM 4 H -1.092 3.465 1.607 1.00 -ATOM 5 H_L 0.194 2.620 1.016 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished NWChem DFT Module ----------------- @@ -20702,9 +17928,9 @@ ATOM 5 H_L 0.194 2.620 1.016 1.00 Maximum number of iterations: 100 AO basis - number of functions: 23 number of shells: 14 - Convergence on energy requested: 1.00E-06 - Convergence on density requested: 1.00E-05 - Convergence on gradient requested: 5.00E-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -20730,7 +17956,7 @@ ATOM 5 H_L 0.194 2.620 1.016 1.00 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -20742,202 +17968,207 @@ ATOM 5 H_L 0.194 2.620 1.016 1.00 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00E-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-08 - Spatial weight screening/radius(au): 1.51E+01 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : QM/MM of Lys monomer - Time prior to 1st pass: 225.6 + Time after variat. SCF: 65.3 + Time prior to 1st pass: 65.3 - #quartets = 5.565E+03 #integrals = 3.621E+04 #direct = 0.0% #cached =100.0% + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% Integral file = ./lys.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 35196 + Max. records in memory = 3 Max. records in file = ****** No. of bits per label = 8 No. of bits per value = 64 Grid_pts file = ./lys.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 37 Max. recs in file = 187705 + Max. records in memory = 37 Max. recs in file = 47641748 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.10 32097731 - Stack Space remaining (MW): 32.76 32763015 + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.4019798617 -7.29E+01 4.24E-04 1.15E-04 227.5 - d= 0,ls=0.0,diis 2 -56.4020059364 -2.61E-05 1.07E-04 7.38E-06 228.1 - d= 0,ls=0.0,diis 3 -56.4020054911 4.45E-07 6.06E-05 1.20E-05 228.6 - d= 0,ls=0.0,diis 4 -56.4020066758 -1.18E-06 3.96E-06 2.77E-08 229.2 - d= 0,ls=0.0,diis 5 -56.4020066790 -3.12E-09 2.68E-07 7.40E-11 229.8 + d= 0,ls=0.0,diis 1 -56.4030930094 -7.27D+01 1.23D-04 9.56D-06 65.8 + d= 0,ls=0.0,diis 2 -56.4030951425 -2.13D-06 2.81D-05 4.84D-07 66.0 + d= 0,ls=0.0,diis 3 -56.4030951089 3.36D-08 1.62D-05 8.34D-07 66.2 + d= 0,ls=0.0,diis 4 -56.4030951915 -8.26D-08 1.32D-06 3.13D-09 66.3 - Total DFT energy = -56.402006678957 - One electron energy = -105.049492380627 - Coulomb energy = 39.804217907643 - Exchange-Corr. energy = -7.617395048839 - Nuclear repulsion energy = 16.460662842866 + Total DFT energy = -56.403095191470 + One electron energy = -104.720704933965 + Coulomb energy = 39.649583860821 + Exchange-Corr. energy = -7.598636911185 + Nuclear repulsion energy = 16.266662792859 - Numeric. integr. density = 9.999999551703 + Numeric. integr. density = 9.999998801847 - Total iterative time = 4.2s + Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 2 Occ=2.000000E+00 E=-1.164938E+00 - MO Center= -1.0E-01, 3.2E+00, 1.7E+00, r^2= 7.0E-01 + Vector 1 Occ=2.000000D+00 E=-1.424167D+01 + MO Center= -1.0D-01, 3.2D+00, 1.7D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.452649 1 N s 2 -0.433859 1 N s - 1 0.208411 1 N s + 1 0.989769 1 N s - Vector 3 Occ=2.000000E+00 E=-7.773532E-01 - MO Center= -5.8E-02, 3.1E+00, 1.6E+00, r^2= 8.6E-01 + Vector 2 Occ=2.000000D+00 E=-1.157717D+00 + MO Center= -1.0D-01, 3.2D+00, 1.7D+00, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -0.385897 1 N pz 4 -0.317399 1 N py - 22 0.273232 5 H s 9 -0.222469 1 N pz - 3 0.187067 1 N px 8 -0.183052 1 N py + 6 -0.459032 1 N s 2 -0.433232 1 N s + 1 0.208363 1 N s - Vector 4 Occ=2.000000E+00 E=-7.761404E-01 - MO Center= -2.4E-01, 3.2E+00, 1.9E+00, r^2= 8.8E-01 + Vector 3 Occ=2.000000D+00 E=-7.742939D-01 + MO Center= -2.5D-01, 3.2D+00, 1.9D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -0.344301 1 N pz 3 -0.340592 1 N px - 16 -0.227976 2 H s 20 0.218189 4 H s - 4 0.217538 1 N py 9 -0.201704 1 N pz - 7 -0.199696 1 N px + 3 -0.349972 1 N px 5 -0.330532 1 N pz + 20 0.224673 4 H s 4 0.222353 1 N py + 16 -0.222243 2 H s 7 -0.204768 1 N px + 9 -0.193415 1 N pz - Vector 5 Occ=2.000000E+00 E=-7.737484E-01 - MO Center= -2.4E-02, 3.4E+00, 1.8E+00, r^2= 8.8E-01 + Vector 4 Occ=2.000000D+00 E=-7.716346D-01 + MO Center= -1.7D-02, 3.4D+00, 1.8D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -0.367246 1 N py 3 -0.362339 1 N px - 18 -0.261264 3 H s 8 -0.215577 1 N py - 7 -0.212802 1 N px + 4 0.368167 1 N py 3 0.358674 1 N px + 18 0.261065 3 H s 8 0.215812 1 N py + 7 0.210058 1 N px - Vector 6 Occ=0.000000E+00 E=-2.263864E-01 - MO Center= -1.2E-01, 3.3E+00, 1.8E+00, r^2= 3.1E+00 + Vector 5 Occ=2.000000D+00 E=-7.648384D-01 + MO Center= -3.7D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -1.691567 1 N s 19 0.711674 3 H s - 17 0.702565 2 H s 21 0.702242 4 H s - 23 0.618256 5 H s 2 -0.308458 1 N s + 5 -0.392273 1 N pz 4 -0.309527 1 N py + 22 0.272034 5 H s 9 -0.233645 1 N pz + 8 -0.184516 1 N py 3 0.173873 1 N px - Vector 7 Occ=0.000000E+00 E=-1.548032E-01 - MO Center= 1.6E-01, 3.8E+00, 1.9E+00, r^2= 2.4E+00 + Vector 6 Occ=0.000000D+00 E=-2.299911D-01 + MO Center= -6.7D-02, 3.2D+00, 1.7D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.455373 3 H s 21 0.715730 4 H s - 17 0.707897 2 H s 8 0.617374 1 N py - 7 0.608868 1 N px 4 0.316804 1 N py - 3 0.312102 1 N px 18 -0.233070 3 H s - 9 -0.225346 1 N pz + 6 1.658226 1 N s 23 -0.752612 5 H s + 19 -0.650726 3 H s 17 -0.647320 2 H s + 21 -0.647078 4 H s 2 0.309468 1 N s - Vector 8 Occ=0.000000E+00 E=-1.528948E-01 - MO Center= -5.7E-01, 3.1E+00, 2.2E+00, r^2= 2.4E+00 + Vector 7 Occ=0.000000D+00 E=-1.629428D-01 + MO Center= 9.2D-02, 2.8D+00, 1.3D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.263367 2 H s 21 -1.256074 4 H s - 7 -0.594123 1 N px 9 -0.562302 1 N pz - 8 0.380747 1 N py 3 -0.302952 1 N px - 5 -0.286712 1 N pz 16 0.197886 2 H s - 20 -0.196640 4 H s 4 0.194176 1 N py + 23 -1.416476 5 H s 9 -0.635098 1 N pz + 19 0.555771 3 H s 21 0.547308 4 H s + 17 0.545994 2 H s 8 -0.533562 1 N py + 5 -0.336497 1 N pz 4 -0.283158 1 N py + 7 0.257271 1 N px 22 -0.249658 5 H s - Vector 9 Occ=0.000000E+00 E=-1.456348E-01 - MO Center= 1.2E-01, 2.7E+00, 1.2E+00, r^2= 2.2E+00 + Vector 8 Occ=0.000000D+00 E=-1.525454D-01 + MO Center= 1.6D-01, 3.8D+00, 1.9D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.640115 5 H s 9 0.676913 1 N pz - 8 0.537393 1 N py 21 -0.508953 4 H s - 17 -0.500701 2 H s 19 -0.428205 3 H s - 5 0.336945 1 N pz 7 -0.296386 1 N px - 4 0.267877 1 N py 22 0.236631 5 H s + 19 -1.445632 3 H s 17 0.745481 2 H s + 21 0.714329 4 H s 7 0.618736 1 N px + 8 0.599718 1 N py 3 0.316428 1 N px + 4 0.307184 1 N py 9 -0.252796 1 N pz + 18 -0.228117 3 H s - Vector 10 Occ=0.000000E+00 E= 2.898446E-01 - MO Center= -1.7E-01, 3.4E+00, 1.9E+00, r^2= 1.6E+00 + Vector 9 Occ=0.000000D+00 E=-1.508160D-01 + MO Center= -5.9D-01, 3.1D+00, 2.1D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.992141 1 N pz 8 0.755570 1 N py - 22 0.697561 5 H s 7 -0.437448 1 N px - 5 -0.379531 1 N pz 4 -0.288395 1 N py - 16 -0.263479 2 H s 20 -0.256883 4 H s - 14 0.242617 1 N dyz 18 -0.207602 3 H s + 21 -1.271402 4 H s 17 1.253554 2 H s + 7 -0.597914 1 N px 9 -0.561648 1 N pz + 8 0.380161 1 N py 3 -0.304620 1 N px + 5 -0.286163 1 N pz 20 -0.196651 4 H s + 16 0.193878 2 H s 4 0.193664 1 N py - Vector 11 Occ=0.000000E+00 E= 2.967974E-01 - MO Center= -1.7E-01, 3.1E+00, 1.7E+00, r^2= 1.6E+00 + Vector 10 Occ=0.000000D+00 E= 2.975924D-01 + MO Center= -1.5D-01, 3.1D+00, 1.7D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.893458 1 N py 7 0.892812 1 N px - 18 -0.678523 3 H s 3 -0.353943 1 N px - 4 -0.353777 1 N py 20 0.340831 4 H s - 16 0.308291 2 H s 9 -0.285857 1 N pz - 11 -0.242111 1 N dxy + 7 0.957878 1 N px 8 0.692800 1 N py + 18 -0.599890 3 H s 9 -0.539511 1 N pz + 16 0.384956 2 H s 3 -0.380561 1 N px + 20 0.377225 4 H s 4 -0.269458 1 N py + 5 0.218339 1 N pz 11 -0.209325 1 N dxy - Vector 12 Occ=0.000000E+00 E= 2.988146E-01 - MO Center= 6.2E-03, 3.3E+00, 1.6E+00, r^2= 1.6E+00 + Vector 11 Occ=0.000000D+00 E= 3.007857D-01 + MO Center= 2.2D-02, 3.3D+00, 1.6D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -0.849166 1 N px 9 -0.819174 1 N pz - 16 0.588143 2 H s 8 0.585472 1 N py - 20 -0.572849 4 H s 3 0.330397 1 N px - 5 0.319106 1 N pz 4 -0.227881 1 N py - 10 -0.156347 1 N dxx + 7 -0.885179 1 N px 9 -0.753440 1 N pz + 8 0.641163 1 N py 20 -0.594987 4 H s + 16 0.561632 2 H s 3 0.343621 1 N px + 5 0.289363 1 N pz 4 -0.250329 1 N py + 10 -0.160528 1 N dxx - Vector 13 Occ=0.000000E+00 E= 5.283493E-01 - MO Center= 1.3E-01, 3.7E+00, 1.8E+00, r^2= 2.1E+00 + Vector 12 Occ=0.000000D+00 E= 3.014453D-01 + MO Center= -1.8D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.692676 3 H s 8 0.976108 1 N py - 7 0.929040 1 N px 17 0.772970 2 H s - 21 0.772427 4 H s 18 0.640180 3 H s - 4 -0.612888 1 N py 3 -0.583739 1 N px - 9 -0.328013 1 N pz 16 -0.281303 2 H s + 9 -0.887573 1 N pz 8 -0.878076 1 N py + 22 -0.689398 5 H s 18 0.377502 3 H s + 5 0.370253 1 N pz 4 0.363023 1 N py + 14 -0.239549 1 N dyz 16 0.215836 2 H s + 11 0.154769 1 N dxy - Vector 14 Occ=0.000000E+00 E= 5.303513E-01 - MO Center= -4.6E-01, 3.1E+00, 2.1E+00, r^2= 2.1E+00 + Vector 13 Occ=0.000000D+00 E= 5.159165D-01 + MO Center= 1.3D-01, 2.8D+00, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.428156 2 H s 21 -1.423530 4 H s - 7 -0.917267 1 N px 9 -0.863890 1 N pz - 8 0.582832 1 N py 3 0.576904 1 N px - 5 0.543306 1 N pz 16 -0.535827 2 H s - 20 0.533401 4 H s 4 -0.366569 1 N py + 23 1.806212 5 H s 9 0.991897 1 N pz + 8 0.834112 1 N py 22 -0.738613 5 H s + 5 -0.619231 1 N pz 4 -0.519974 1 N py + 19 -0.465191 3 H s 21 -0.455289 4 H s + 17 -0.454574 2 H s 7 -0.400666 1 N px - Vector 15 Occ=0.000000E+00 E= 5.388730E-01 - MO Center= -5.8E-02, 3.0E+00, 1.6E+00, r^2= 2.2E+00 + Vector 14 Occ=0.000000D+00 E= 5.304700D-01 + MO Center= 1.1D-01, 3.7D+00, 1.8D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.592344 5 H s 9 1.016300 1 N pz - 8 0.773002 1 N py 21 -0.762630 4 H s - 17 -0.753734 2 H s 5 -0.639474 1 N pz - 19 -0.607757 3 H s 22 -0.504681 5 H s - 4 -0.487035 1 N py 7 -0.466407 1 N px + 19 1.652488 3 H s 7 -0.950594 1 N px + 8 -0.925888 1 N py 17 -0.834830 2 H s + 21 -0.797052 4 H s 18 -0.623634 3 H s + 3 0.599130 1 N px 4 0.583537 1 N py + 9 0.387203 1 N pz 16 0.310530 2 H s + + Vector 15 Occ=0.000000D+00 E= 5.320958D-01 + MO Center= -4.7D-01, 3.1D+00, 2.0D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.433945 4 H s 17 1.413260 2 H s + 7 -0.915634 1 N px 9 -0.858733 1 N pz + 8 0.580972 1 N py 3 0.577730 1 N px + 5 0.541823 1 N pz 20 0.540848 4 H s + 16 -0.533490 2 H s 4 -0.366568 1 N py center of mass -------------- - x = -0.20081126 y = 6.10172501 z = 3.30810440 + x = 0.03126548 y = 5.63413283 z = 2.73941093 moments of inertia (a.u.) ------------------ - 9.895376855976 -0.030066224334 -0.074796734578 - -0.030066224334 9.963767289114 0.116407607246 - -0.074796734578 0.116407607246 10.003388985222 + 34.576385186721 4.938463056992 5.877238727897 + 4.938463056992 26.989067591184 -12.015482266811 + 5.877238727897 -12.015482266811 22.539695500858 Multipole analysis of the density --------------------------------- @@ -20946,32 +18177,410 @@ QM/MM of Lys monomer - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 - 1 1 0 0 -0.196333 1.002405 1.002405 -2.201143 - 1 0 1 0 6.110051 -30.508595 -30.508595 67.127241 - 1 0 0 1 3.308985 -16.538729 -16.538729 36.386443 + 1 1 0 0 -0.178361 0.965975 0.965975 -2.110312 + 1 0 1 0 6.076283 -30.455753 -30.455753 66.987789 + 1 0 0 1 3.262772 -16.442052 -16.442052 36.146876 - 2 2 0 0 -3.204024 -4.320628 -4.320628 5.437233 - 2 1 1 0 -1.186877 6.107863 6.107863 -13.402603 - 2 1 0 1 -0.610715 3.298066 3.298066 -7.206847 - 2 0 2 0 34.053654 -190.258831 -190.258831 414.571317 - 2 0 1 1 20.158626 -100.886643 -100.886643 221.931913 - 2 0 0 2 7.653206 -58.798807 -58.798807 125.250819 + 2 2 0 0 -3.236208 -4.333997 -4.333997 5.431786 + 2 1 1 0 -1.102344 5.893837 5.893837 -12.890017 + 2 1 0 1 -0.569816 3.176426 3.176426 -6.922668 + 2 0 2 0 33.665103 -189.669914 -189.669914 413.004931 + 2 0 1 1 19.837920 -100.165517 -100.165517 220.168953 + 2 0 0 2 7.397763 -58.232318 -58.232318 123.862398 Parallel integral file used 1 records with 0 large values + + + NWChem DFT Gradient Module + -------------------------- + + + QM/MM of Lys monomer + + + + charge = 1.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 N -0.196618 6.094163 3.294039 -0.008984 0.012273 0.017751 + 2 H 0.026514 5.191401 4.989285 -0.000013 0.005375 -0.011843 + 3 H 0.890373 7.697071 3.259275 -0.006104 -0.009854 -0.000350 + 4 H -2.051206 6.556395 3.002557 0.012710 -0.003009 0.000265 + 5 H_L 0.400331 4.883784 1.837485 0.002391 -0.004785 -0.005824 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system + in mm_get_solute_force + out mm_get_solute_force ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -56.402007 (-.148083E+06 kjoule/mol) - quantum energy adjusted -0.402007 (-.105547E+04 kjoule/mol) - classical energy 0.059509 (0.156242E+03 kjoule/mol) - total qmmm energy -0.342497 (-.899227E+03 kjoule/mol) + quantum energy -56.403095191 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403095191 (-.105833E+04 kjoule/mol) + classical energy 0.059501105 (0.156220E+03 kjoule/mol) + total qmmm energy -0.343594086 (-.902106E+03 kjoule/mol) ------------------------------------------------------------------------ + in mm_write_restart + out mm_write_restart + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 13 -0.34359409 -6.0D-06 0.00085 0.00041 0.00838 0.01712 83.8 + + + in task_qmmm_energy + in task_qmmm_energy_sp + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main + exiting out of qmmm_forces since interface is set qm + qmmm_energy_gradient doing energy + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + number of active qm atoms 0 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 5.0 434 + H 0.35 45 6.0 434 + H_L 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 67.0 + Time prior to 1st pass: 67.0 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47641688 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.4030867034 -7.27D+01 1.03D-04 6.61D-06 67.6 + d= 0,ls=0.0,diis 2 -56.4030882484 -1.55D-06 1.97D-05 2.27D-07 67.8 + d= 0,ls=0.0,diis 3 -56.4030882295 1.89D-08 1.15D-05 4.23D-07 67.9 + d= 0,ls=0.0,diis 4 -56.4030882714 -4.19D-08 9.33D-07 1.59D-09 68.1 + + + Total DFT energy = -56.403088271429 + One electron energy = -104.723958428185 + Coulomb energy = 39.651175979533 + Exchange-Corr. energy = -7.598828737730 + Nuclear repulsion energy = 16.268522914953 + + Numeric. integr. density = 9.999999269540 + + Total iterative time = 1.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.424166D+01 + MO Center= -1.0D-01, 3.2D+00, 1.7D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 -0.989769 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.157786D+00 + MO Center= -1.0D-01, 3.2D+00, 1.7D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.458973 1 N s 2 -0.433237 1 N s + 1 0.208363 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.743745D-01 + MO Center= -2.5D-01, 3.2D+00, 1.9D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 -0.351327 1 N px 5 -0.330179 1 N pz + 20 0.224806 4 H s 16 -0.222121 2 H s + 4 0.220751 1 N py 7 -0.205559 1 N px + 9 -0.193196 1 N pz + + Vector 4 Occ=2.000000D+00 E=-7.716770D-01 + MO Center= -1.7D-02, 3.4D+00, 1.8D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.365898 1 N py 3 0.359034 1 N px + 18 0.260352 3 H s 8 0.214425 1 N py + 7 0.210265 1 N px + + Vector 5 Occ=2.000000D+00 E=-7.648749D-01 + MO Center= -3.5D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.390761 1 N pz 4 -0.313403 1 N py + 22 0.272127 5 H s 9 -0.232731 1 N pz + 8 -0.186771 1 N py 3 0.170362 1 N px + + Vector 6 Occ=0.000000D+00 E=-2.299547D-01 + MO Center= -6.6D-02, 3.2D+00, 1.7D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.658560 1 N s 23 0.752528 5 H s + 19 0.650601 3 H s 21 0.647577 4 H s + 17 0.647411 2 H s 2 -0.309456 1 N s + + Vector 7 Occ=0.000000D+00 E=-1.629055D-01 + MO Center= 9.3D-02, 2.8D+00, 1.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.416943 5 H s 9 0.633855 1 N pz + 19 -0.558843 3 H s 21 -0.547138 4 H s + 17 -0.543002 2 H s 8 0.535900 1 N py + 5 0.335791 1 N pz 4 0.284335 1 N py + 7 -0.255777 1 N px 22 0.249645 5 H s + + Vector 8 Occ=0.000000D+00 E=-1.525049D-01 + MO Center= 1.6D-01, 3.8D+00, 1.9D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.445015 3 H s 17 0.739062 2 H s + 21 0.723166 4 H s 7 0.621949 1 N px + 8 0.596436 1 N py 3 0.318033 1 N px + 4 0.305447 1 N py 9 -0.253031 1 N pz + 18 -0.227896 3 H s + + Vector 9 Occ=0.000000D+00 E=-1.507708D-01 + MO Center= -5.8D-01, 3.1D+00, 2.1D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.266408 4 H s 17 1.259221 2 H s + 7 -0.595518 1 N px 9 -0.563266 1 N pz + 8 0.381989 1 N py 3 -0.303329 1 N px + 5 -0.286917 1 N pz 20 -0.195813 4 H s + 16 0.194633 2 H s 4 0.194541 1 N py + + Vector 10 Occ=0.000000D+00 E= 2.975676D-01 + MO Center= -1.6D-01, 3.1D+00, 1.7D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.945153 1 N px 8 0.715966 1 N py + 18 -0.606979 3 H s 9 -0.533559 1 N pz + 16 0.386778 2 H s 3 -0.375230 1 N px + 20 0.369053 4 H s 4 -0.278916 1 N py + 5 0.215316 1 N pz 11 -0.211647 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 3.007867D-01 + MO Center= 2.6D-02, 3.3D+00, 1.7D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.900361 1 N px 9 0.722594 1 N pz + 8 -0.655412 1 N py 20 0.602046 4 H s + 16 -0.551336 2 H s 3 -0.349742 1 N px + 5 -0.276461 1 N pz 4 0.256414 1 N py + 10 0.162326 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 3.013268D-01 + MO Center= -1.8D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.916938 1 N pz 8 -0.847762 1 N py + 22 -0.690036 5 H s 5 0.381607 1 N pz + 18 0.365202 3 H s 4 0.351348 1 N py + 14 -0.245152 1 N dyz 16 0.238302 2 H s + 11 0.151597 1 N dxy + + Vector 13 Occ=0.000000D+00 E= 5.159864D-01 + MO Center= 1.3D-01, 2.8D+00, 1.2D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.806255 5 H s 9 0.990837 1 N pz + 8 0.836522 1 N py 22 -0.738346 5 H s + 5 -0.618621 1 N pz 4 -0.521481 1 N py + 19 -0.467466 3 H s 21 -0.455579 4 H s + 17 -0.453211 2 H s 7 -0.398753 1 N px + + Vector 14 Occ=0.000000D+00 E= 5.305364D-01 + MO Center= 1.0D-01, 3.7D+00, 1.8D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.651877 3 H s 7 0.959097 1 N px + 8 0.919091 1 N py 17 0.820931 2 H s + 21 0.813085 4 H s 18 0.623005 3 H s + 3 -0.604505 1 N px 4 -0.579273 1 N py + 9 -0.382674 1 N pz 16 -0.305571 2 H s + + Vector 15 Occ=0.000000D+00 E= 5.321545D-01 + MO Center= -4.6D-01, 3.1D+00, 2.0D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.425993 4 H s 17 -1.421565 2 H s + 7 0.907856 1 N px 9 0.861994 1 N pz + 8 -0.588415 1 N py 3 -0.572832 1 N px + 5 -0.543897 1 N pz 20 -0.538350 4 H s + 16 0.536142 2 H s 4 0.371277 1 N py + + + center of mass + -------------- + x = 0.03283230 y = 5.63481374 z = 2.73906234 + + moments of inertia (a.u.) + ------------------ + 34.575729701232 4.929304060787 5.860655756281 + 4.929304060787 26.969796496360 -12.018059028826 + 5.860655756281 -12.018059028826 22.535502135420 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.175879 0.955116 0.955116 -2.086112 + 1 0 1 0 6.077391 -30.460468 -30.460468 66.998327 + 1 0 0 1 3.262039 -16.439572 -16.439572 36.141184 + + 2 2 0 0 -3.235969 -4.329826 -4.329826 5.423682 + 2 1 1 0 -1.087995 5.828763 5.828763 -12.745522 + 2 1 0 1 -0.561684 3.140297 3.140297 -6.842278 + 2 0 2 0 33.676831 -189.726291 -189.726291 413.129413 + 2 0 1 1 19.836401 -100.165687 -100.165687 220.167775 + 2 0 0 2 7.393072 -58.215581 -58.215581 123.824235 + + + Parallel integral file used 1 records with 0 large values + + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.403088271 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403088271 (-.105831E+04 kjoule/mol) + classical energy 0.059489338 (0.156189E+03 kjoule/mol) + total qmmm energy -0.343598934 (-.902119E+03 kjoule/mol) +------------------------------------------------------------------------ + + in mm_write_restart + out mm_write_restart Line search: - step= 1.00 grad=-3.2E-05 hess= 9.9E-06 energy= -0.342497 mode=downhill - new step= 1.60 predicted energy= -0.342501 + step= 1.00 grad=-5.2D-06 hess= 3.1D-07 energy= -0.343599 mode=accept + new step= 1.00 predicted energy= -0.343599 -------- Step 14 @@ -20985,10 +18594,10 @@ QM/MM of Lys monomer No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.10955398 3.22553489 1.75254359 - 2 H 1.0000 0.02190829 2.75318028 2.65134329 - 3 H 1.0000 0.45292292 4.08506674 1.72739793 - 4 H 1.0000 -1.09680969 3.45665134 1.61264642 + 1 N 7.0000 -0.10294575 3.22536903 1.74290221 + 2 H 1.0000 0.01772373 2.74909727 2.64024329 + 3 H 1.0000 0.47162912 4.07379317 1.72189877 + 4 H 1.0000 -1.08482181 3.46899073 1.59034602 Atomic Mass ----------- @@ -20997,90 +18606,50 @@ QM/MM of Lys monomer H 1.007825 - Effective nuclear repulsion energy (a.u.) 11.7880271357 + Effective nuclear repulsion energy (a.u.) 11.8018944301 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -2.6245578961 62.1221767315 34.5048711267 + -2.4870480354 62.1142810594 34.3038246123 - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in mm_get_solute_force_quant - in mm_get_solute_force_gen - out mm_get_solute_force_gen - out mm_get_solute_force_quant - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.49051919 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.110 3.226 1.753 7.00 -ATOM 2 H 0.022 2.753 2.651 1.00 -ATOM 3 H 0.453 4.085 1.727 1.00 -ATOM 4 H -1.097 3.457 1.613 1.00 -ATOM 5 H_L 0.193 2.619 1.017 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "full_geometry" - -------------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.10955398 3.22553489 1.75254359 - 2 H 1.0000 0.02190829 2.75318028 2.65134329 - 3 H 1.0000 0.45292292 4.08506674 1.72739793 - 4 H 1.0000 -1.09680969 3.45665134 1.61264642 - 5 H_L 1.0000 0.19306137 2.61901141 1.01686464 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - H_L 1.007825 - - - Effective nuclear repulsion energy (a.u.) 16.4535575359 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -2.2597248145 67.0713906496 36.4264666674 + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 4 5 + i_ig 19 20 + 21 22 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 NWChem DFT Module ----------------- @@ -21089,278 +18658,10 @@ ATOM 5 H_L 0.193 2.619 1.017 1.00 QM/MM of Lys monomer - Caching 1-el integrals - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 5 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 1 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - AO basis - number of functions: 23 - number of shells: 14 - Convergence on energy requested: 1.00E-06 - Convergence on density requested: 1.00E-05 - Convergence on gradient requested: 5.00E-04 + The DFT is already converged - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 5.0 434 - H 0.35 45 6.0 434 - H_L 0.35 45 6.0 434 - Grid pruning is: on - Number of quadrature shells: 229 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00E-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-08 - Spatial weight screening/radius(au): 1.51E+01 - - - Loading old vectors from job with title : - -QM/MM of Lys monomer - - Time prior to 1st pass: 229.9 - - #quartets = 5.565E+03 #integrals = 3.621E+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./lys.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 35196 - No. of bits per label = 8 No. of bits per value = 64 - - - Grid_pts file = ./lys.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 37 Max. recs in file = 187705 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.10 32097685 - Stack Space remaining (MW): 32.76 32763015 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.4020404910 -7.29E+01 2.57E-04 4.18E-05 231.8 - d= 0,ls=0.0,diis 2 -56.4020499332 -9.44E-06 6.92E-05 3.15E-06 232.4 - d= 0,ls=0.0,diis 3 -56.4020497597 1.74E-07 3.88E-05 4.96E-06 233.0 - d= 0,ls=0.0,diis 4 -56.4020502483 -4.89E-07 2.35E-06 9.52E-09 233.6 - - - Total DFT energy = -56.402050248313 - One electron energy = -105.037385581540 - Coulomb energy = 39.798478443073 - Exchange-Corr. energy = -7.616700645784 - Nuclear repulsion energy = 16.453557535937 - - Numeric. integr. density = 9.999999719347 - - Total iterative time = 3.6s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 2 Occ=2.000000E+00 E=-1.164675E+00 - MO Center= -1.1E-01, 3.2E+00, 1.7E+00, r^2= 7.0E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.452880 1 N s 2 0.433836 1 N s - 1 -0.208410 1 N s - - Vector 3 Occ=2.000000E+00 E=-7.773287E-01 - MO Center= -7.0E-02, 3.1E+00, 1.6E+00, r^2= 8.6E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 -0.373540 1 N pz 4 -0.319484 1 N py - 22 0.272386 5 H s 9 -0.215247 1 N pz - 3 0.207302 1 N px 8 -0.184331 1 N py - - Vector 4 Occ=2.000000E+00 E=-7.757762E-01 - MO Center= -2.3E-01, 3.2E+00, 1.9E+00, r^2= 8.8E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 -0.361609 1 N pz 3 -0.327329 1 N px - 16 -0.233887 2 H s 9 -0.211762 1 N pz - 20 0.210953 4 H s 4 0.209683 1 N py - 7 -0.192012 1 N px - - Vector 5 Occ=2.000000E+00 E=-7.735315E-01 - MO Center= -2.9E-02, 3.4E+00, 1.8E+00, r^2= 8.7E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.369820 1 N py 3 0.363474 1 N px - 18 0.262328 3 H s 8 0.217237 1 N py - 7 0.213616 1 N px - - Vector 6 Occ=0.000000E+00 E=-2.265259E-01 - MO Center= -1.2E-01, 3.3E+00, 1.8E+00, r^2= 3.1E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -1.690184 1 N s 19 0.714127 3 H s - 17 0.701826 2 H s 21 0.700546 4 H s - 23 0.616666 5 H s 2 -0.308488 1 N s - - Vector 7 Occ=0.000000E+00 E=-1.551236E-01 - MO Center= 1.5E-01, 3.8E+00, 1.9E+00, r^2= 2.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -1.454515 3 H s 21 0.708866 4 H s - 17 0.708181 2 H s 8 0.626224 1 N py - 7 0.599743 1 N px 4 0.321744 1 N py - 3 0.307824 1 N px 18 -0.233901 3 H s - 9 -0.222172 1 N pz - - Vector 8 Occ=0.000000E+00 E=-1.530843E-01 - MO Center= -5.7E-01, 3.1E+00, 2.2E+00, r^2= 2.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -1.263045 2 H s 21 1.254219 4 H s - 7 0.597094 1 N px 9 0.563785 1 N pz - 8 -0.372013 1 N py 3 0.304695 1 N px - 5 0.287666 1 N pz 16 -0.198412 2 H s - 20 0.196684 4 H s 4 -0.189914 1 N py - - Vector 9 Occ=0.000000E+00 E=-1.455866E-01 - MO Center= 1.2E-01, 2.7E+00, 1.2E+00, r^2= 2.2E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -1.640106 5 H s 9 -0.676224 1 N pz - 8 -0.532145 1 N py 21 0.522856 4 H s - 17 0.497502 2 H s 19 0.414208 3 H s - 5 -0.336607 1 N pz 7 0.307327 1 N px - 4 -0.265251 1 N py 22 -0.236464 5 H s - - Vector 10 Occ=0.000000E+00 E= 2.900454E-01 - MO Center= -1.7E-01, 3.4E+00, 1.9E+00, r^2= 1.6E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.001745 1 N pz 8 0.747544 1 N py - 22 0.697855 5 H s 7 -0.431817 1 N px - 5 -0.383246 1 N pz 4 -0.285245 1 N py - 16 -0.268636 2 H s 20 -0.250897 4 H s - 14 0.243360 1 N dyz 18 -0.207496 3 H s - - Vector 11 Occ=0.000000E+00 E= 2.972186E-01 - MO Center= -1.6E-01, 3.1E+00, 1.7E+00, r^2= 1.6E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -0.950073 1 N px 8 -0.849904 1 N py - 18 0.675358 3 H s 20 -0.384044 4 H s - 3 0.376642 1 N px 4 0.337388 1 N py - 16 -0.261846 2 H s 11 0.243694 1 N dxy - 9 0.225345 1 N pz - - Vector 12 Occ=0.000000E+00 E= 2.987111E-01 - MO Center= -1.1E-02, 3.3E+00, 1.6E+00, r^2= 1.6E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.825071 1 N pz 7 0.786271 1 N px - 8 -0.655592 1 N py 16 -0.607655 2 H s - 20 0.547132 4 H s 5 -0.322481 1 N pz - 3 -0.306016 1 N px 4 0.255797 1 N py - 10 0.153987 1 N dxx - - Vector 13 Occ=0.000000E+00 E= 5.278414E-01 - MO Center= 1.4E-01, 3.7E+00, 1.8E+00, r^2= 2.1E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -1.702909 3 H s 8 0.997507 1 N py - 7 0.907568 1 N px 17 0.769425 2 H s - 21 0.746280 4 H s 18 0.647555 3 H s - 4 -0.626036 1 N py 3 -0.570135 1 N px - 9 -0.321358 1 N pz 16 -0.277013 2 H s - - Vector 14 Occ=0.000000E+00 E= 5.301215E-01 - MO Center= -4.6E-01, 3.1E+00, 2.1E+00, r^2= 2.1E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.428332 2 H s 21 -1.422816 4 H s - 7 -0.926300 1 N px 9 -0.866237 1 N pz - 3 0.582560 1 N px 8 0.564115 1 N py - 5 0.544687 1 N pz 16 -0.536868 2 H s - 20 0.531999 4 H s 4 -0.354796 1 N py - - Vector 15 Occ=0.000000E+00 E= 5.387749E-01 - MO Center= -7.5E-02, 3.0E+00, 1.6E+00, r^2= 2.2E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 1.584231 5 H s 9 1.014764 1 N pz - 21 -0.788729 4 H s 17 -0.757527 2 H s - 8 0.757075 1 N py 5 -0.638520 1 N pz - 19 -0.583412 3 H s 22 -0.500110 5 H s - 7 -0.489635 1 N px 4 -0.476794 1 N py - - - center of mass - -------------- - x = -0.20604500 y = 6.09662010 z = 3.31162419 - - moments of inertia (a.u.) - ------------------ - 9.906123159911 -0.034728740815 -0.070187624716 - -0.034728740815 9.966284037685 0.116213382778 - -0.070187624716 0.116213382778 10.016396515778 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 - - 1 1 0 0 -0.202184 1.028771 1.028771 -2.259725 - 1 0 1 0 6.105295 -30.483048 -30.483048 67.071391 - 1 0 0 1 3.313460 -16.556503 -16.556503 36.426467 - - 2 2 0 0 -3.202225 -4.332794 -4.332794 5.463364 - 2 1 1 0 -1.219254 6.262373 6.262373 -13.743999 - 2 1 0 1 -0.633646 3.389891 3.389891 -7.413427 - 2 0 2 0 33.999496 -189.950497 -189.950497 413.900489 - 2 0 1 1 20.170569 -100.910415 -100.910415 221.991399 - 2 0 0 2 7.681223 -58.917327 -58.917327 125.515877 - - - Parallel integral file used 1 records with 0 large values + Total DFT energy = -56.403088271429 @@ -21381,112 +18682,73 @@ QM/MM of Lys monomer atom coordinates gradient x y z x y z - 1 N -0.207027 6.095377 3.311827 0.002870 -0.014300 -0.013033 - 2 H 0.041401 5.202756 5.010312 -0.000469 0.004849 -0.011630 - 3 H 0.855900 7.719657 3.264309 -0.004719 -0.008452 -0.000776 - 4 H -2.072670 6.532124 3.047460 0.012473 -0.003029 0.000240 - 5 H_L 0.364833 4.949214 1.921596 -0.010155 0.020932 0.025199 + 1 N -0.194539 6.095064 3.293608 -0.008977 0.012232 0.017831 + 2 H 0.033493 5.195041 4.989336 -0.000035 0.005428 -0.011953 + 3 H 0.891250 7.698353 3.253917 -0.006130 -0.009992 -0.000356 + 4 H -2.050016 6.555442 3.005318 0.012738 -0.002994 0.000238 + 5 H_L 0.400936 4.884046 1.837359 0.002404 -0.004674 -0.005760 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.19 | + | CPU | 0.00 | 0.11 | ---------------------------------------- - | WALL | 0.00 | 0.19 | + | WALL | 0.00 | 0.11 | ---------------------------------------- - in qmmm_link_forces - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - forces on link bond 1 5 - -0.0103024944 0.0208395262 0.0252143955 + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system + in mm_get_solute_force + out mm_get_solute_force ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -56.402050 (-.148084E+06 kjoule/mol) - quantum energy adjusted -0.402050 (-.105558E+04 kjoule/mol) - classical energy 0.059550 (0.156347E+03 kjoule/mol) - total qmmm energy -0.342501 (-.899235E+03 kjoule/mol) + quantum energy -56.403088271 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403088271 (-.105831E+04 kjoule/mol) + classical energy 0.059489338 (0.156189E+03 kjoule/mol) + total qmmm energy -0.343598934 (-.902119E+03 kjoule/mol) ------------------------------------------------------------------------ + in mm_write_restart + out mm_write_restart Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 14 -0.34250065 -2.5E-05 0.00188 0.00089 0.02181 0.04408 247.5 +@ 14 -0.34359893 -4.8D-06 0.00075 0.00036 0.00300 0.00698 86.0 - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.10829881 3.22533499 1.75284959 - 2 H 1.0000 0.03148847 2.75567527 2.65175950 - 3 H 1.0000 0.44900286 4.08749844 1.72223469 - 4 H 1.0000 -1.09774540 3.45023582 1.61824682 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 11.7898037832 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -2.5990265681 62.1167190233 34.5105314712 - - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces + in task_qmmm_energy + in task_qmmm_energy_sp + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.49024396 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.108 3.225 1.753 7.00 -ATOM 2 H 0.031 2.756 2.652 1.00 -ATOM 3 H 0.449 4.087 1.722 1.00 -ATOM 4 H -1.098 3.450 1.618 1.00 -ATOM 5 H_L 0.194 2.619 1.017 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished + qmmm_energy_gradient doing energy + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + number of active qm atoms 0 + NWChem DFT Module ----------------- @@ -21510,9 +18772,9 @@ ATOM 5 H_L 0.194 2.619 1.017 1.00 Maximum number of iterations: 100 AO basis - number of functions: 23 number of shells: 14 - Convergence on energy requested: 1.00E-06 - Convergence on density requested: 1.00E-05 - Convergence on gradient requested: 5.00E-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -21538,7 +18800,7 @@ ATOM 5 H_L 0.194 2.619 1.017 1.00 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -21550,201 +18812,206 @@ ATOM 5 H_L 0.194 2.619 1.017 1.00 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00E-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-08 - Spatial weight screening/radius(au): 1.51E+01 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : QM/MM of Lys monomer - Time prior to 1st pass: 235.2 + Time after variat. SCF: 68.8 + Time prior to 1st pass: 68.8 - #quartets = 5.565E+03 #integrals = 3.621E+04 #direct = 0.0% #cached =100.0% + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% Integral file = ./lys.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 35196 + Max. records in memory = 3 Max. records in file = ****** No. of bits per label = 8 No. of bits per value = 64 Grid_pts file = ./lys.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 37 Max. recs in file = 187705 + Max. records in memory = 37 Max. recs in file = 47641526 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.10 32097731 - Stack Space remaining (MW): 32.76 32763015 + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.4020232392 -7.29E+01 3.23E-04 6.58E-05 237.1 - d= 0,ls=0.0,diis 2 -56.4020391255 -1.59E-05 2.06E-05 2.39E-07 237.6 - d= 0,ls=0.0,diis 3 -56.4020391061 1.95E-08 1.22E-05 4.55E-07 238.2 - d= 0,ls=0.0,diis 4 -56.4020391509 -4.48E-08 1.09E-06 2.07E-09 238.7 + d= 0,ls=0.0,diis 1 -56.4029522588 -7.27D+01 8.37D-04 4.43D-04 69.4 + d= 0,ls=0.0,diis 2 -56.4030579959 -1.06D-04 7.62D-05 3.45D-06 69.5 + d= 0,ls=0.0,diis 3 -56.4030578462 1.50D-07 4.39D-05 5.22D-06 69.7 + d= 0,ls=0.0,diis 4 -56.4030583573 -5.11D-07 7.17D-06 1.20D-07 69.9 - Total DFT energy = -56.402039150862 - One electron energy = -105.040813373513 - Coulomb energy = 39.800183760047 - Exchange-Corr. energy = -7.616905277115 - Nuclear repulsion energy = 16.455495739720 + Total DFT energy = -56.403058357316 + One electron energy = -104.736038334369 + Coulomb energy = 39.657173158402 + Exchange-Corr. energy = -7.599548855013 + Nuclear repulsion energy = 16.275355673663 - Numeric. integr. density = 9.999999610966 + Numeric. integr. density = 10.000000260694 - Total iterative time = 3.6s + Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 2 Occ=2.000000E+00 E=-1.164747E+00 - MO Center= -1.0E-01, 3.2E+00, 1.7E+00, r^2= 7.0E-01 + Vector 1 Occ=2.000000D+00 E=-1.424161D+01 + MO Center= -9.8D-02, 3.2D+00, 1.7D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.452816 1 N s 2 0.433841 1 N s - 1 -0.208410 1 N s + 1 -0.989768 1 N s - Vector 3 Occ=2.000000E+00 E=-7.773162E-01 - MO Center= -7.1E-02, 3.1E+00, 1.6E+00, r^2= 8.6E-01 + Vector 2 Occ=2.000000D+00 E=-1.158043D+00 + MO Center= -9.6D-02, 3.2D+00, 1.7D+00, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.370150 1 N pz 4 0.322390 1 N py - 22 -0.272230 5 H s 9 0.213256 1 N pz - 3 -0.208913 1 N px 8 0.186019 1 N py + 6 -0.458756 1 N s 2 -0.433256 1 N s + 1 0.208364 1 N s - Vector 4 Occ=2.000000E+00 E=-7.758218E-01 - MO Center= -2.3E-01, 3.2E+00, 1.9E+00, r^2= 8.8E-01 + Vector 3 Occ=2.000000D+00 E=-7.748575D-01 + MO Center= -2.5D-01, 3.2D+00, 1.9D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -0.363024 1 N pz 3 -0.330826 1 N px - 16 -0.233979 2 H s 9 -0.212551 1 N pz - 20 0.210586 4 H s 4 0.201611 1 N py - 7 -0.194091 1 N px + 3 0.368648 1 N px 5 0.322818 1 N pz + 20 -0.227944 4 H s 16 0.218751 2 H s + 7 0.215737 1 N px 4 -0.202515 1 N py + 9 0.188860 1 N pz - Vector 5 Occ=2.000000E+00 E=-7.736611E-01 - MO Center= -2.8E-02, 3.4E+00, 1.8E+00, r^2= 8.7E-01 + Vector 4 Occ=2.000000D+00 E=-7.716800D-01 + MO Center= -1.1D-02, 3.4D+00, 1.8D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -0.371833 1 N py 3 -0.359364 1 N px - 18 -0.262094 3 H s 8 -0.218352 1 N py - 7 -0.211153 1 N px + 4 0.366170 1 N py 3 0.346576 1 N px + 18 0.257867 3 H s 8 0.214346 1 N py + 7 0.202958 1 N px 5 -0.166189 1 N pz - Vector 6 Occ=0.000000E+00 E=-2.264876E-01 - MO Center= -1.2E-01, 3.3E+00, 1.8E+00, r^2= 3.1E+00 + Vector 5 Occ=2.000000D+00 E=-7.649760D-01 + MO Center= -2.7D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.690570 1 N s 19 -0.712898 3 H s - 17 -0.702303 2 H s 21 -0.701341 4 H s - 23 -0.617058 5 H s 2 0.308482 1 N s + 5 -0.385784 1 N pz 4 -0.325462 1 N py + 22 0.272277 5 H s 9 -0.229690 1 N pz + 8 -0.193729 1 N py 3 0.159062 1 N px - Vector 7 Occ=0.000000E+00 E=-1.549706E-01 - MO Center= 1.5E-01, 3.8E+00, 1.9E+00, r^2= 2.4E+00 + Vector 6 Occ=0.000000D+00 E=-2.298187D-01 + MO Center= -6.2D-02, 3.2D+00, 1.7D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.454805 3 H s 17 -0.710151 2 H s - 21 -0.709927 4 H s 8 -0.627417 1 N py - 7 -0.596063 1 N px 4 -0.322175 1 N py - 3 -0.305764 1 N px 18 0.233474 3 H s - 9 0.230306 1 N pz + 6 1.659912 1 N s 23 -0.751402 5 H s + 21 -0.650693 4 H s 19 -0.649279 3 H s + 17 -0.648311 2 H s 2 0.309423 1 N s - Vector 8 Occ=0.000000E+00 E=-1.530852E-01 - MO Center= -5.7E-01, 3.1E+00, 2.2E+00, r^2= 2.4E+00 + Vector 7 Occ=0.000000D+00 E=-1.627481D-01 + MO Center= 9.5D-02, 2.8D+00, 1.3D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -1.262951 2 H s 21 1.254398 4 H s - 7 0.602939 1 N px 9 0.560924 1 N pz - 8 -0.367027 1 N py 3 0.307657 1 N px - 5 0.286192 1 N pz 16 -0.198346 2 H s - 20 0.196720 4 H s 4 -0.187358 1 N py + 23 -1.419542 5 H s 9 -0.630406 1 N pz + 19 0.561790 3 H s 21 0.551385 4 H s + 8 -0.541631 1 N py 17 0.533909 2 H s + 5 -0.333759 1 N pz 4 -0.287166 1 N py + 7 0.253415 1 N px 22 -0.249634 5 H s - Vector 9 Occ=0.000000E+00 E=-1.456113E-01 - MO Center= 1.2E-01, 2.7E+00, 1.2E+00, r^2= 2.2E+00 + Vector 8 Occ=0.000000D+00 E=-1.524147D-01 + MO Center= 1.5D-01, 3.8D+00, 1.9D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -1.640239 5 H s 9 -0.675818 1 N pz - 8 -0.534623 1 N py 21 0.519815 4 H s - 17 0.494644 2 H s 19 0.420858 3 H s - 5 -0.336417 1 N pz 7 0.303703 1 N px - 4 -0.266491 1 N py 22 -0.236542 5 H s + 19 1.446566 3 H s 21 -0.735299 4 H s + 17 -0.727090 2 H s 7 -0.617177 1 N px + 8 -0.596372 1 N py 3 -0.315456 1 N px + 4 -0.305283 1 N py 9 0.264871 1 N pz + 18 0.227605 3 H s - Vector 10 Occ=0.000000E+00 E= 2.899653E-01 - MO Center= -1.7E-01, 3.4E+00, 1.9E+00, r^2= 1.6E+00 + Vector 9 Occ=0.000000D+00 E=-1.505821D-01 + MO Center= -5.5D-01, 3.1D+00, 2.2D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -1.002087 1 N pz 8 -0.751005 1 N py - 22 -0.697858 5 H s 7 0.423505 1 N px - 5 0.383496 1 N pz 4 0.286643 1 N py - 16 0.268234 2 H s 20 0.248103 4 H s - 14 -0.243171 1 N dyz 18 0.211278 3 H s + 17 1.271470 2 H s 21 -1.255894 4 H s + 7 -0.602862 1 N px 9 -0.562825 1 N pz + 8 0.373387 1 N py 3 -0.306800 1 N px + 5 -0.286464 1 N pz 16 0.195785 2 H s + 20 -0.193847 4 H s 4 0.189939 1 N py - Vector 11 Occ=0.000000E+00 E= 2.971473E-01 - MO Center= -1.6E-01, 3.1E+00, 1.7E+00, r^2= 1.6E+00 + Vector 10 Occ=0.000000D+00 E= 2.971543D-01 + MO Center= -1.7D-01, 3.1D+00, 1.7D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.926484 1 N px 8 0.867280 1 N py - 18 -0.675760 3 H s 20 0.371627 4 H s - 3 -0.367083 1 N px 4 -0.343893 1 N py - 16 0.278514 2 H s 9 -0.259144 1 N pz - 11 -0.240760 1 N dxy + 7 0.857782 1 N px 8 0.820224 1 N py + 18 -0.630875 3 H s 9 -0.532519 1 N pz + 16 0.404481 2 H s 3 -0.340155 1 N px + 20 0.322509 4 H s 4 -0.321670 1 N py + 11 -0.216762 1 N dxy 5 0.212599 1 N pz - Vector 12 Occ=0.000000E+00 E= 2.987207E-01 - MO Center= -5.5E-03, 3.3E+00, 1.6E+00, r^2= 1.6E+00 + Vector 11 Occ=0.000000D+00 E= 3.007939D-01 + MO Center= -1.3D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.819337 1 N px 9 0.814116 1 N pz - 8 -0.628736 1 N py 16 -0.600350 2 H s - 20 0.557123 4 H s 3 -0.318998 1 N px - 5 -0.318144 1 N pz 4 0.245123 1 N py - 10 0.155514 1 N dxx + 8 0.939823 1 N py 9 0.693506 1 N pz + 22 0.688884 5 H s 7 -0.449688 1 N px + 4 -0.386844 1 N py 20 -0.321888 4 H s + 18 -0.301840 3 H s 5 -0.295292 1 N pz + 14 0.214149 1 N dyz 3 0.184638 1 N px - Vector 13 Occ=0.000000E+00 E= 5.280588E-01 - MO Center= 1.3E-01, 3.7E+00, 1.8E+00, r^2= 2.1E+00 + Vector 12 Occ=0.000000D+00 E= 3.012178D-01 + MO Center= 7.6D-03, 3.3D+00, 1.6D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.697329 3 H s 8 0.995848 1 N py - 7 0.904386 1 N px 17 0.775946 2 H s - 21 0.755117 4 H s 18 0.643867 3 H s - 4 -0.625121 1 N py 3 -0.568185 1 N px - 9 -0.336356 1 N pz 16 -0.280943 2 H s + 9 -0.941653 1 N pz 7 -0.884764 1 N px + 16 0.582425 2 H s 20 -0.552390 4 H s + 5 0.368448 1 N pz 3 0.339738 1 N px + 8 0.313283 1 N py 14 -0.166378 1 N dyz - Vector 14 Occ=0.000000E+00 E= 5.301221E-01 - MO Center= -4.6E-01, 3.1E+00, 2.1E+00, r^2= 2.1E+00 + Vector 13 Occ=0.000000D+00 E= 5.163172D-01 + MO Center= 1.3D-01, 2.8D+00, 1.2D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -1.427794 2 H s 21 1.423403 4 H s - 7 0.934694 1 N px 9 0.861031 1 N pz - 3 -0.587820 1 N px 8 -0.558348 1 N py - 5 -0.541416 1 N pz 16 0.536327 2 H s - 20 -0.532559 4 H s 4 0.351155 1 N py + 23 -1.806226 5 H s 9 -0.988188 1 N pz + 8 -0.843707 1 N py 22 0.736713 5 H s + 5 0.617253 1 N pz 4 0.525948 1 N py + 19 0.472815 3 H s 21 0.460375 4 H s + 17 0.450277 2 H s 7 0.392708 1 N px - Vector 15 Occ=0.000000E+00 E= 5.387858E-01 - MO Center= -6.8E-02, 3.0E+00, 1.6E+00, r^2= 2.2E+00 + Vector 14 Occ=0.000000D+00 E= 5.307581D-01 + MO Center= 7.8D-02, 3.7D+00, 1.8D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -1.586761 5 H s 9 -1.014671 1 N pz - 21 0.779971 4 H s 8 -0.764534 1 N py - 17 0.752190 2 H s 5 0.638441 1 N pz - 19 0.596960 3 H s 22 0.501260 5 H s - 4 0.481508 1 N py 7 0.479498 1 N px + 19 1.646454 3 H s 7 -0.977969 1 N px + 8 -0.902280 1 N py 21 -0.873003 4 H s + 17 -0.771661 2 H s 18 -0.617040 3 H s + 3 0.616418 1 N px 4 0.568726 1 N py + 9 0.376187 1 N pz 20 0.328649 4 H s + + Vector 15 Occ=0.000000D+00 E= 5.323326D-01 + MO Center= -4.3D-01, 3.1D+00, 2.1D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.449697 2 H s 21 -1.395588 4 H s + 7 -0.891768 1 N px 9 -0.868145 1 N pz + 8 0.604186 1 N py 3 0.562667 1 N px + 5 0.547839 1 N pz 16 -0.544560 2 H s + 20 0.529686 4 H s 4 -0.381279 1 N py center of mass -------------- - x = -0.20365486 y = 6.09615079 z = 3.31215958 + x = 0.04042086 y = 5.63645593 z = 2.73874488 moments of inertia (a.u.) ------------------ - 9.901386311885 -0.033254355247 -0.070633038771 - -0.033254355247 9.965816520494 0.116789430541 - -0.070633038771 0.116789430541 10.014418011426 + 34.572474403056 4.881759026874 5.778124146367 + 4.881759026874 26.907571471534 -12.026992598492 + 5.778124146367 -12.026992598492 22.492487922304 Multipole analysis of the density --------------------------------- @@ -21753,32 +19020,38 @@ QM/MM of Lys monomer - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 - 1 1 0 0 -0.199768 1.016770 1.016770 -2.233308 - 1 0 1 0 6.104325 -30.480636 -30.480636 67.065597 - 1 0 0 1 3.313784 -16.559138 -16.559138 36.432060 + 1 1 0 0 -0.163151 0.902196 0.902196 -1.967542 + 1 0 1 0 6.080729 -30.472094 -30.472094 67.024916 + 1 0 0 1 3.260352 -16.436902 -16.436902 36.134156 - 2 2 0 0 -3.202011 -4.327860 -4.327860 5.453709 - 2 1 1 0 -1.204970 6.189119 6.189119 -13.583208 - 2 1 0 1 -0.625421 3.350609 3.350609 -7.326640 - 2 0 2 0 33.986496 -189.920123 -189.920123 413.826743 - 2 0 1 1 20.168988 -100.918379 -100.918379 222.005746 - 2 0 0 2 7.682855 -58.934236 -58.934236 125.551327 + 2 2 0 0 -3.232969 -4.311329 -4.311329 5.389689 + 2 1 1 0 -1.015968 5.510106 5.510106 -12.036180 + 2 1 0 1 -0.516455 2.964538 2.964538 -6.445531 + 2 0 2 0 33.707912 -189.862933 -189.862933 413.433778 + 2 0 1 1 19.834511 -100.186768 -100.186768 220.208047 + 2 0 0 2 7.382197 -58.196400 -58.196400 123.774996 Parallel integral file used 1 records with 0 large values + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -56.402039 (-.148084E+06 kjoule/mol) - quantum energy adjusted -0.402039 (-.105555E+04 kjoule/mol) - classical energy 0.059524 (0.156279E+03 kjoule/mol) - total qmmm energy -0.342515 (-.899274E+03 kjoule/mol) + quantum energy -56.403058357 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403058357 (-.105823E+04 kjoule/mol) + classical energy 0.059434128 (0.156044E+03 kjoule/mol) + total qmmm energy -0.343624230 (-.902185E+03 kjoule/mol) ------------------------------------------------------------------------ + in mm_write_restart + out mm_write_restart Line search: - step= 1.00 grad=-1.6E-05 hess= 1.3E-06 energy= -0.342515 mode=restrict - new step= 4.00 predicted energy= -0.342544 + step= 1.00 grad=-3.8D-05 hess= 1.3D-05 energy= -0.343624 mode=downhill + new step= 1.49 predicted energy= -0.343627 -------- Step 15 @@ -21792,10 +19065,10 @@ QM/MM of Lys monomer No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.10453330 3.22473531 1.75376756 - 2 H 1.0000 0.06022899 2.76316026 2.65300813 - 3 H 1.0000 0.43724269 4.09479353 1.70674496 - 4 H 1.0000 -1.10055252 3.43098924 1.63504804 + 1 N 7.0000 -0.09511724 3.22699027 1.74273659 + 2 H 1.0000 0.06008341 2.76533229 2.64191052 + 3 H 1.0000 0.46525435 4.08277481 1.69585424 + 4 H 1.0000 -1.08441833 3.45291355 1.61039100 Atomic Mass ----------- @@ -21804,90 +19077,50 @@ QM/MM of Lys monomer H 1.007825 - Effective nuclear repulsion energy (a.u.) 11.7903467943 + Effective nuclear repulsion energy (a.u.) 11.8055368222 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -2.5224325842 62.1003458986 34.5275125048 + -2.3147277018 62.1529981406 34.2934468662 - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in mm_get_solute_force_quant - in mm_get_solute_force_gen - out mm_get_solute_force_gen - out mm_get_solute_force_quant - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.48942485 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.105 3.225 1.754 7.00 -ATOM 2 H 0.060 2.763 2.653 1.00 -ATOM 3 H 0.437 4.095 1.707 1.00 -ATOM 4 H -1.101 3.431 1.635 1.00 -ATOM 5 H_L 0.195 2.618 1.017 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "full_geometry" - -------------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.10453330 3.22473531 1.75376756 - 2 H 1.0000 0.06022899 2.76316026 2.65300813 - 3 H 1.0000 0.43724269 4.09479353 1.70674496 - 4 H 1.0000 -1.10055252 3.43098924 1.63504804 - 5 H_L 1.0000 0.19493351 2.61830303 1.01672630 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - H_L 1.007825 - - - Effective nuclear repulsion energy (a.u.) 16.4563736456 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -2.1540616732 67.0482211745 36.4488466266 + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 4 5 + i_ig 19 20 + 21 22 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 NWChem DFT Module ----------------- @@ -21912,9 +19145,9 @@ ATOM 5 H_L 0.195 2.618 1.017 1.00 Maximum number of iterations: 100 AO basis - number of functions: 23 number of shells: 14 - Convergence on energy requested: 1.00E-06 - Convergence on density requested: 1.00E-05 - Convergence on gradient requested: 5.00E-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -21940,7 +19173,7 @@ ATOM 5 H_L 0.195 2.618 1.017 1.00 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -21952,200 +19185,206 @@ ATOM 5 H_L 0.195 2.618 1.017 1.00 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00E-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-08 - Spatial weight screening/radius(au): 1.51E+01 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : QM/MM of Lys monomer - Time prior to 1st pass: 238.9 + Time after variat. SCF: 69.9 + Time prior to 1st pass: 69.9 - #quartets = 5.565E+03 #integrals = 3.621E+04 #direct = 0.0% #cached =100.0% + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% Integral file = ./lys.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 35196 + Max. records in memory = 3 Max. records in file = ****** No. of bits per label = 8 No. of bits per value = 64 Grid_pts file = ./lys.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 37 Max. recs in file = 187705 + Max. records in memory = 37 Max. recs in file = 47641637 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.10 32097685 - Stack Space remaining (MW): 32.76 32763015 + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.4018875293 -7.29E+01 9.67E-04 5.91E-04 240.8 - d= 0,ls=0.0,diis 2 -56.4020305590 -1.43E-04 2.53E-05 5.19E-07 241.4 - d= 0,ls=0.0,diis 3 -56.4020306181 -5.91E-08 7.58E-06 7.58E-08 241.9 + d= 0,ls=0.0,diis 1 -56.4030274931 -7.27D+01 4.09D-04 1.06D-04 70.5 + d= 0,ls=0.0,diis 2 -56.4030528664 -2.54D-05 2.46D-05 4.23D-07 70.7 + d= 0,ls=0.0,diis 3 -56.4030528899 -2.35D-08 1.18D-05 2.47D-07 70.8 + d= 0,ls=0.0,diis 4 -56.4030529125 -2.26D-08 3.50D-06 3.55D-08 71.0 - Total DFT energy = -56.402030618142 - One electron energy = -105.042398500006 - Coulomb energy = 39.800995237749 - Exchange-Corr. energy = -7.617001001482 - Nuclear repulsion energy = 16.456373645598 + Total DFT energy = -56.403052912483 + One electron energy = -104.738095420224 + Coulomb energy = 39.657999227220 + Exchange-Corr. energy = -7.599649730594 + Nuclear repulsion energy = 16.276693011115 - Numeric. integr. density = 9.999999874447 + Numeric. integr. density = 9.999999614651 - Total iterative time = 3.1s + Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 2 Occ=2.000000E+00 E=-1.164776E+00 - MO Center= -9.9E-02, 3.2E+00, 1.7E+00, r^2= 7.0E-01 + Vector 1 Occ=2.000000D+00 E=-1.424160D+01 + MO Center= -9.5D-02, 3.2D+00, 1.7D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.452778 1 N s 2 -0.433836 1 N s - 1 0.208407 1 N s + 1 0.989768 1 N s - Vector 3 Occ=2.000000E+00 E=-7.771599E-01 - MO Center= -7.1E-02, 3.1E+00, 1.6E+00, r^2= 8.6E-01 + Vector 2 Occ=2.000000D+00 E=-1.158095D+00 + MO Center= -9.3D-02, 3.2D+00, 1.7D+00, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.360219 1 N pz 4 0.330537 1 N py - 22 -0.271616 5 H s 3 -0.213525 1 N px - 9 0.207438 1 N pz 8 0.190755 1 N py + 6 0.458713 1 N s 2 0.433258 1 N s + 1 -0.208363 1 N s - Vector 4 Occ=2.000000E+00 E=-7.757900E-01 - MO Center= -2.2E-01, 3.2E+00, 1.9E+00, r^2= 8.8E-01 + Vector 3 Occ=2.000000D+00 E=-7.750302D-01 + MO Center= -2.4D-01, 3.2D+00, 1.9D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -0.365444 1 N pz 3 -0.342569 1 N px - 16 -0.233387 2 H s 9 -0.213927 1 N pz - 20 0.210050 4 H s 7 -0.201129 1 N px - 4 0.175867 1 N py + 3 -0.377133 1 N px 5 -0.318530 1 N pz + 20 0.229532 4 H s 7 -0.220745 1 N px + 16 -0.216884 2 H s 4 0.193338 1 N py + 9 -0.186368 1 N pz - Vector 5 Occ=2.000000E+00 E=-7.738960E-01 - MO Center= -2.5E-02, 3.4E+00, 1.8E+00, r^2= 8.8E-01 + Vector 4 Occ=2.000000D+00 E=-7.716231D-01 + MO Center= -8.7D-03, 3.4D+00, 1.8D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -0.377790 1 N py 3 -0.345282 1 N px - 18 -0.261184 3 H s 8 -0.221723 1 N py - 7 -0.202805 1 N px + 4 0.365710 1 N py 3 0.339863 1 N px + 18 0.256410 3 H s 8 0.213990 1 N py + 7 0.199043 1 N px 5 -0.180570 1 N pz - Vector 6 Occ=0.000000E+00 E=-2.264725E-01 - MO Center= -1.2E-01, 3.3E+00, 1.8E+00, r^2= 3.1E+00 + Vector 5 Occ=2.000000D+00 E=-7.649775D-01 + MO Center= -2.3D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.690745 1 N s 19 -0.709101 3 H s - 17 -0.703942 2 H s 21 -0.703810 4 H s - 23 -0.616908 5 H s 2 0.308486 1 N s + 5 -0.382887 1 N pz 4 -0.331618 1 N py + 22 0.272264 5 H s 9 -0.227941 1 N pz + 8 -0.197280 1 N py 3 0.153412 1 N px - Vector 7 Occ=0.000000E+00 E=-1.546540E-01 - MO Center= 1.5E-01, 3.8E+00, 1.9E+00, r^2= 2.4E+00 + Vector 6 Occ=0.000000D+00 E=-2.297872D-01 + MO Center= -6.0D-02, 3.2D+00, 1.7D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.453692 3 H s 17 -0.720395 2 H s - 21 -0.709219 4 H s 8 -0.630533 1 N py - 7 -0.582822 1 N px 4 -0.323419 1 N py - 3 -0.298648 1 N px 9 0.257558 1 N pz - 18 0.232120 3 H s + 6 1.660329 1 N s 23 -0.750210 5 H s + 21 -0.652229 4 H s 17 -0.649084 2 H s + 19 -0.648675 3 H s 2 0.309432 1 N s - Vector 8 Occ=0.000000E+00 E=-1.532536E-01 - MO Center= -5.6E-01, 3.1E+00, 2.2E+00, r^2= 2.4E+00 + Vector 7 Occ=0.000000D+00 E=-1.626840D-01 + MO Center= 9.7D-02, 2.8D+00, 1.3D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -1.259142 2 H s 21 1.256371 4 H s - 7 0.621826 1 N px 9 0.550877 1 N pz - 8 -0.349679 1 N py 3 0.317442 1 N px - 5 0.281209 1 N pz 16 -0.197876 2 H s - 20 0.197319 4 H s 4 -0.178589 1 N py + 23 -1.421121 5 H s 9 -0.629086 1 N pz + 19 0.562451 3 H s 21 0.552350 4 H s + 8 -0.544001 1 N py 17 0.529997 2 H s + 5 -0.332995 1 N pz 4 -0.288348 1 N py + 7 0.252066 1 N px 22 -0.249659 5 H s - Vector 9 Occ=0.000000E+00 E=-1.456941E-01 - MO Center= 1.3E-01, 2.7E+00, 1.1E+00, r^2= 2.2E+00 + Vector 8 Occ=0.000000D+00 E=-1.524295D-01 + MO Center= 1.6D-01, 3.8D+00, 1.8D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.640990 5 H s 9 0.673636 1 N pz - 8 0.543282 1 N py 21 -0.508259 4 H s - 17 -0.483783 2 H s 19 -0.442737 3 H s - 5 0.335426 1 N pz 7 -0.291808 1 N px - 4 0.270864 1 N py 22 0.236767 5 H s + 19 -1.447059 3 H s 17 0.732195 2 H s + 21 0.729495 4 H s 7 0.609133 1 N px + 8 0.599635 1 N py 3 0.311353 1 N px + 4 0.306966 1 N py 9 -0.275482 1 N pz + 18 -0.227523 3 H s - Vector 10 Occ=0.000000E+00 E= 2.897544E-01 - MO Center= -1.7E-01, 3.4E+00, 1.9E+00, r^2= 1.6E+00 + Vector 9 Occ=0.000000D+00 E=-1.505587D-01 + MO Center= -5.5D-01, 3.1D+00, 2.2D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.999900 1 N pz 8 -0.764636 1 N py - 22 -0.697683 5 H s 7 0.398070 1 N px - 5 0.383139 1 N pz 4 0.292210 1 N py - 16 0.265389 2 H s 14 -0.242344 1 N dyz - 20 0.239956 4 H s 18 0.224316 3 H s + 17 -1.269816 2 H s 21 1.257537 4 H s + 7 0.612053 1 N px 9 0.559544 1 N pz + 8 -0.363980 1 N py 3 0.311426 1 N px + 5 0.284770 1 N pz 16 -0.195290 2 H s + 20 0.194035 4 H s 4 -0.185096 1 N py - Vector 11 Occ=0.000000E+00 E= 2.970938E-01 - MO Center= -1.7E-01, 3.1E+00, 1.7E+00, r^2= 1.6E+00 + Vector 10 Occ=0.000000D+00 E= 2.969944D-01 + MO Center= -1.8D-01, 3.1D+00, 1.7D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.904045 1 N py 7 -0.862194 1 N px - 18 0.673753 3 H s 4 0.357655 1 N py - 9 0.348985 1 N pz 20 -0.341666 4 H s - 3 0.341199 1 N px 16 -0.319719 2 H s - 11 0.232076 1 N dxy + 8 0.864809 1 N py 7 0.818847 1 N px + 18 -0.641310 3 H s 9 -0.522234 1 N pz + 16 0.406991 2 H s 4 -0.340278 1 N py + 3 -0.324551 1 N px 20 0.303323 4 H s + 11 -0.219304 1 N dxy 5 0.207524 1 N pz - Vector 12 Occ=0.000000E+00 E= 2.989313E-01 - MO Center= 6.5E-03, 3.3E+00, 1.6E+00, r^2= 1.6E+00 + Vector 11 Occ=0.000000D+00 E= 3.005834D-01 + MO Center= -1.4D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -0.900440 1 N px 9 -0.780160 1 N pz - 16 0.580860 2 H s 20 -0.580233 4 H s - 8 0.556691 1 N py 3 0.351031 1 N px - 5 0.305008 1 N pz 4 -0.216798 1 N py - 10 -0.159285 1 N dxx + 8 0.871136 1 N py 9 0.799982 1 N pz + 22 0.700535 5 H s 7 -0.399734 1 N px + 4 -0.360705 1 N py 5 -0.336893 1 N pz + 18 -0.283817 3 H s 20 -0.282560 4 H s + 14 0.233515 1 N dyz 3 0.165615 1 N px - Vector 13 Occ=0.000000E+00 E= 5.284886E-01 - MO Center= 1.1E-01, 3.7E+00, 1.8E+00, r^2= 2.1E+00 + Vector 12 Occ=0.000000D+00 E= 3.014845D-01 + MO Center= 2.4D-02, 3.3D+00, 1.6D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.677071 3 H s 8 0.988005 1 N py - 7 0.894276 1 N px 17 0.799035 2 H s - 21 0.782105 4 H s 18 0.631275 3 H s - 4 -0.620521 1 N py 3 -0.561891 1 N px - 9 -0.385385 1 N pz 16 -0.294475 2 H s + 7 -0.945693 1 N px 9 -0.860061 1 N pz + 20 -0.584874 4 H s 16 0.565309 2 H s + 8 0.378680 1 N py 3 0.364009 1 N px + 5 0.333950 1 N pz 10 -0.152778 1 N dxx - Vector 14 Occ=0.000000E+00 E= 5.298771E-01 - MO Center= -4.5E-01, 3.1E+00, 2.1E+00, r^2= 2.1E+00 + Vector 13 Occ=0.000000D+00 E= 5.164782D-01 + MO Center= 1.3D-01, 2.8D+00, 1.2D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.425488 2 H s 21 -1.424904 4 H s - 7 -0.960009 1 N px 9 -0.845148 1 N pz - 3 0.603603 1 N px 8 0.539404 1 N py - 16 -0.534706 2 H s 20 0.534110 4 H s - 5 0.531365 1 N pz 4 -0.339158 1 N py + 23 -1.805949 5 H s 9 -0.987203 1 N pz + 8 -0.846972 1 N py 22 0.735601 5 H s + 5 0.616810 1 N pz 4 0.528000 1 N py + 19 0.475666 3 H s 21 0.462838 4 H s + 17 0.449819 2 H s 7 0.389700 1 N px - Vector 15 Occ=0.000000E+00 E= 5.387051E-01 - MO Center= -4.8E-02, 3.0E+00, 1.6E+00, r^2= 2.2E+00 + Vector 14 Occ=0.000000D+00 E= 5.307767D-01 + MO Center= 7.1D-02, 3.7D+00, 1.8D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.589381 5 H s 9 1.010408 1 N pz - 8 0.789894 1 N py 21 -0.753568 4 H s - 17 -0.734482 2 H s 19 -0.644916 3 H s - 5 -0.635523 1 N pz 22 -0.501147 5 H s - 4 -0.497440 1 N py 7 -0.446697 1 N px + 19 1.643474 3 H s 7 -0.976933 1 N px + 8 -0.900853 1 N py 21 -0.886232 4 H s + 17 -0.763720 2 H s 3 0.615725 1 N px + 18 -0.613919 3 H s 4 0.567818 1 N py + 9 0.382726 1 N pz 20 0.335407 4 H s + + Vector 15 Occ=0.000000D+00 E= 5.323152D-01 + MO Center= -4.2D-01, 3.1D+00, 2.1D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.454606 2 H s 21 -1.389252 4 H s + 7 -0.894848 1 N px 9 -0.866804 1 N pz + 8 0.601617 1 N py 3 0.564569 1 N px + 5 0.546993 1 N pz 16 -0.545801 2 H s + 20 0.528288 4 H s 4 -0.379661 1 N py center of mass -------------- - x = -0.19648474 y = 6.09474315 z = 3.31376601 + x = 0.04413643 y = 5.63725999 z = 2.73858945 moments of inertia (a.u.) ------------------ - 9.891937712412 -0.029809300489 -0.072752944534 - -0.029809300489 9.971285568531 0.120561441080 - -0.072752944534 0.120561441080 10.015127294257 + 34.572862139107 4.857781604823 5.737396715901 + 4.857781604823 26.880415923755 -12.030747094189 + 5.737396715901 -12.030747094189 22.474161384064 Multipole analysis of the density --------------------------------- @@ -22154,16 +19393,16 @@ QM/MM of Lys monomer - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 - 1 1 0 0 -0.192531 0.980765 0.980765 -2.154062 - 1 0 1 0 6.101453 -30.473384 -30.473384 67.048221 - 1 0 0 1 3.314821 -16.567013 -16.567013 36.448847 + 1 1 0 0 -0.156908 0.876289 0.876289 -1.909487 + 1 0 1 0 6.082375 -30.477780 -30.477780 67.037935 + 1 0 0 1 3.259556 -16.435579 -16.435579 36.130715 - 2 2 0 0 -3.200284 -4.315069 -4.315069 5.429854 - 2 1 1 0 -1.161695 5.969187 5.969187 -13.100069 - 2 1 0 1 -0.600410 3.232474 3.232474 -7.065359 - 2 0 2 0 33.947950 -189.829951 -189.829951 413.607851 - 2 0 1 1 20.163716 -100.941528 -100.941528 222.046772 - 2 0 0 2 7.688245 -58.985986 -58.985986 125.660217 + 2 2 0 0 -3.230933 -4.303321 -4.303321 5.375709 + 2 1 1 0 -0.980266 5.353882 5.353882 -11.688029 + 2 1 0 1 -0.494126 2.878435 2.878435 -6.250996 + 2 0 2 0 33.723145 -189.930194 -189.930194 413.583532 + 2 0 1 1 19.833521 -100.196810 -100.196810 220.227142 + 2 0 0 2 7.377243 -58.187458 -58.187458 123.752159 Parallel integral file used 1 records with 0 large values @@ -22187,112 +19426,73 @@ QM/MM of Lys monomer atom coordinates gradient x y z x y z - 1 N -0.197539 6.093866 3.314140 0.003640 -0.013069 -0.013009 - 2 H 0.113816 5.221616 5.013458 -0.000717 0.004530 -0.011511 - 3 H 0.826269 7.738038 3.225280 -0.005046 -0.009707 -0.000621 - 4 H -2.079743 6.483630 3.089793 0.012092 -0.002723 -0.000160 - 5 H_L 0.368371 4.947875 1.921334 -0.009968 0.020969 0.025302 + 1 N -0.179746 6.098127 3.293295 -0.008900 0.011899 0.018096 + 2 H 0.113541 5.225720 4.992487 -0.000030 0.005575 -0.012317 + 3 H 0.879203 7.715326 3.204700 -0.006114 -0.011023 -0.000166 + 4 H -2.049254 6.525060 3.043198 0.012545 -0.002556 -0.000320 + 5 H_L 0.405241 4.884937 1.837268 0.002500 -0.003895 -0.005292 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.18 | + | CPU | 0.00 | 0.11 | ---------------------------------------- - | WALL | 0.00 | 0.19 | + | WALL | 0.00 | 0.11 | ---------------------------------------- - in qmmm_link_forces - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - forces on link bond 1 5 - -0.0101774541 0.0208670319 0.0253008067 + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system + in mm_get_solute_force + out mm_get_solute_force ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -56.402031 (-.148084E+06 kjoule/mol) - quantum energy adjusted -0.402031 (-.105553E+04 kjoule/mol) - classical energy 0.059486 (0.156180E+03 kjoule/mol) - total qmmm energy -0.342545 (-.899352E+03 kjoule/mol) + quantum energy -56.403052912 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403052912 (-.105822E+04 kjoule/mol) + classical energy 0.059425725 (0.156022E+03 kjoule/mol) + total qmmm energy -0.343627187 (-.902193E+03 kjoule/mol) ------------------------------------------------------------------------ + in mm_write_restart + out mm_write_restart Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 15 -0.34254488 -4.4E-05 0.00084 0.00055 0.03246 0.07242 256.3 +@ 15 -0.34362719 -2.8D-05 0.00094 0.00054 0.03266 0.08005 89.6 - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.10231181 3.22344334 1.75510975 - 2 H 1.0000 0.08223498 2.76911086 2.65345061 - 3 H 1.0000 0.42532311 4.10018977 1.69537615 - 4 H 1.0000 -1.10251006 3.41331216 1.64960516 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 11.7986671799 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -2.4776852470 62.0712931628 34.5521282793 - - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces + in task_qmmm_energy + in task_qmmm_energy_sp + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.4889684 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.102 3.223 1.755 7.00 -ATOM 2 H 0.082 2.769 2.653 1.00 -ATOM 3 H 0.425 4.100 1.695 1.00 -ATOM 4 H -1.103 3.413 1.650 1.00 -ATOM 5 H_L 0.196 2.618 1.017 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished + qmmm_energy_gradient doing energy + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + number of active qm atoms 0 + NWChem DFT Module ----------------- @@ -22316,9 +19516,9 @@ ATOM 5 H_L 0.196 2.618 1.017 1.00 Maximum number of iterations: 100 AO basis - number of functions: 23 number of shells: 14 - Convergence on energy requested: 1.00E-06 - Convergence on density requested: 1.00E-05 - Convergence on gradient requested: 5.00E-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -22344,7 +19544,7 @@ ATOM 5 H_L 0.196 2.618 1.017 1.00 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -22356,201 +19556,206 @@ ATOM 5 H_L 0.196 2.618 1.017 1.00 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00E-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-08 - Spatial weight screening/radius(au): 1.51E+01 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : QM/MM of Lys monomer - Time prior to 1st pass: 243.6 + Time after variat. SCF: 71.7 + Time prior to 1st pass: 71.7 - #quartets = 5.565E+03 #integrals = 3.621E+04 #direct = 0.0% #cached =100.0% + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% Integral file = ./lys.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 35196 + Max. records in memory = 3 Max. records in file = ****** No. of bits per label = 8 No. of bits per value = 64 Grid_pts file = ./lys.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 37 Max. recs in file = 187705 + Max. records in memory = 37 Max. recs in file = 47641586 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.10 32097731 - Stack Space remaining (MW): 32.76 32763015 + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.4018781241 -7.29E+01 8.04E-04 4.09E-04 245.4 - d= 0,ls=0.0,diis 2 -56.4019763727 -9.82E-05 9.08E-05 4.46E-06 246.0 - d= 0,ls=0.0,diis 3 -56.4019758510 5.22E-07 5.43E-05 9.87E-06 246.6 - d= 0,ls=0.0,diis 4 -56.4019768247 -9.74E-07 6.32E-07 7.41E-10 247.1 + d= 0,ls=0.0,diis 1 -56.4030285623 -7.27D+01 2.66D-04 4.53D-05 72.3 + d= 0,ls=0.0,diis 2 -56.4030394207 -1.09D-05 2.62D-05 3.82D-07 72.4 + d= 0,ls=0.0,diis 3 -56.4030393862 3.45D-08 1.56D-05 7.49D-07 72.6 + d= 0,ls=0.0,diis 4 -56.4030394605 -7.43D-08 1.54D-06 4.50D-09 72.8 - Total DFT energy = -56.401976824685 - One electron energy = -105.057254960151 - Coulomb energy = 39.807892697666 - Exchange-Corr. energy = -7.617838411572 - Nuclear repulsion energy = 16.465223849373 + Total DFT energy = -56.403039460499 + One electron energy = -104.741576423729 + Coulomb energy = 39.659462668037 + Exchange-Corr. energy = -7.599831047458 + Nuclear repulsion energy = 16.278905342651 - Numeric. integr. density = 10.000000016470 + Numeric. integr. density = 9.999999786215 - Total iterative time = 3.6s + Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 2 Occ=2.000000E+00 E=-1.165111E+00 - MO Center= -9.7E-02, 3.2E+00, 1.7E+00, r^2= 7.0E-01 + Vector 1 Occ=2.000000D+00 E=-1.424158D+01 + MO Center= -9.6D-02, 3.2D+00, 1.7D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.452493 1 N s 2 -0.433870 1 N s - 1 0.208411 1 N s + 1 0.989767 1 N s - Vector 3 Occ=2.000000E+00 E=-7.772285E-01 - MO Center= -7.3E-02, 3.1E+00, 1.6E+00, r^2= 8.6E-01 + Vector 2 Occ=2.000000D+00 E=-1.158177D+00 + MO Center= -9.4D-02, 3.2D+00, 1.7D+00, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.360394 1 N pz 4 0.326275 1 N py - 22 -0.271247 5 H s 3 -0.219859 1 N px - 9 0.207522 1 N pz 8 0.188228 1 N py + 6 0.458642 1 N s 2 0.433267 1 N s + 1 -0.208365 1 N s - Vector 4 Occ=2.000000E+00 E=-7.760608E-01 - MO Center= -2.1E-01, 3.2E+00, 1.9E+00, r^2= 8.8E-01 + Vector 3 Occ=2.000000D+00 E=-7.750471D-01 + MO Center= -2.4D-01, 3.2D+00, 1.9D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.363595 1 N pz 3 0.350304 1 N px - 16 0.233421 2 H s 9 0.212710 1 N pz - 20 -0.209684 4 H s 7 0.205581 1 N px - 4 -0.164395 1 N py + 3 0.377098 1 N px 5 0.318053 1 N pz + 20 -0.228734 4 H s 7 0.220681 1 N px + 16 0.217883 2 H s 4 -0.194330 1 N py + 9 0.186037 1 N pz - Vector 5 Occ=2.000000E+00 E=-7.743355E-01 - MO Center= -2.3E-02, 3.4E+00, 1.8E+00, r^2= 8.7E-01 + Vector 4 Occ=2.000000D+00 E=-7.717432D-01 + MO Center= -1.1D-02, 3.4D+00, 1.8D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.386719 1 N py 3 0.333454 1 N px - 18 0.262091 3 H s 8 0.226755 1 N py - 7 0.195743 1 N px + 4 0.368171 1 N py 3 0.339021 1 N px + 18 0.257105 3 H s 8 0.215420 1 N py + 7 0.198515 1 N px 5 -0.177173 1 N pz - Vector 6 Occ=0.000000E+00 E=-2.263028E-01 - MO Center= -1.1E-01, 3.3E+00, 1.8E+00, r^2= 3.1E+00 + Vector 5 Occ=2.000000D+00 E=-7.650297D-01 + MO Center= -2.5D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.692412 1 N s 19 -0.708003 3 H s - 21 -0.704587 4 H s 17 -0.704194 2 H s - 23 -0.618873 5 H s 2 0.308447 1 N s + 5 0.384907 1 N pz 4 0.328304 1 N py + 22 -0.272288 5 H s 9 0.229136 1 N pz + 8 0.195350 1 N py 3 -0.155459 1 N px - Vector 7 Occ=0.000000E+00 E=-1.542511E-01 - MO Center= 1.4E-01, 3.8E+00, 1.9E+00, r^2= 2.4E+00 + Vector 6 Occ=0.000000D+00 E=-2.297535D-01 + MO Center= -6.1D-02, 3.2D+00, 1.7D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.456382 3 H s 21 0.716896 4 H s - 17 0.715446 2 H s 8 0.635922 1 N py - 7 0.573936 1 N px 4 0.325658 1 N py - 3 0.293657 1 N px 9 -0.268186 1 N pz - 18 -0.231595 3 H s + 6 1.660503 1 N s 23 -0.751417 5 H s + 21 -0.651818 4 H s 19 -0.648696 3 H s + 17 -0.648411 2 H s 2 0.309397 1 N s - Vector 8 Occ=0.000000E+00 E=-1.530411E-01 - MO Center= -5.4E-01, 3.1E+00, 2.2E+00, r^2= 2.4E+00 + Vector 7 Occ=0.000000D+00 E=-1.626921D-01 + MO Center= 9.5D-02, 2.8D+00, 1.3D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -1.263663 2 H s 21 1.254761 4 H s - 7 0.633011 1 N px 9 0.544237 1 N pz - 8 -0.341632 1 N py 3 0.322831 1 N px - 5 0.277547 1 N pz 16 -0.198168 2 H s - 20 0.196751 4 H s 4 -0.174298 1 N py + 23 -1.420192 5 H s 9 -0.630097 1 N pz + 19 0.561793 3 H s 21 0.553823 4 H s + 8 -0.542207 1 N py 17 0.531666 2 H s + 5 -0.333505 1 N pz 4 -0.287395 1 N py + 7 0.253369 1 N px 22 -0.249615 5 H s - Vector 9 Occ=0.000000E+00 E=-1.457423E-01 - MO Center= 1.3E-01, 2.7E+00, 1.2E+00, r^2= 2.2E+00 + Vector 8 Occ=0.000000D+00 E=-1.523306D-01 + MO Center= 1.4D-01, 3.8D+00, 1.8D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -1.640273 5 H s 9 -0.675366 1 N pz - 8 -0.543193 1 N py 21 0.505778 4 H s - 17 0.485740 2 H s 19 0.447295 3 H s - 5 -0.336274 1 N pz 7 0.287976 1 N px - 4 -0.270773 1 N py 22 -0.236865 5 H s + 19 1.447936 3 H s 21 -0.745884 4 H s + 17 -0.715615 2 H s 7 -0.612366 1 N px + 8 -0.599203 1 N py 3 -0.312884 1 N px + 4 -0.306623 1 N py 9 0.270246 1 N pz + 18 0.227525 3 H s - Vector 10 Occ=0.000000E+00 E= 2.895204E-01 - MO Center= -1.7E-01, 3.4E+00, 1.9E+00, r^2= 1.6E+00 + Vector 9 Occ=0.000000D+00 E=-1.504917D-01 + MO Center= -5.4D-01, 3.1D+00, 2.2D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.995919 1 N pz 8 -0.774566 1 N py - 22 -0.697568 5 H s 7 0.385867 1 N px - 5 0.381596 1 N pz 4 0.296338 1 N py - 16 0.261285 2 H s 14 -0.241372 1 N dyz - 20 0.236770 4 H s 18 0.232544 3 H s + 17 1.279966 2 H s 21 -1.248192 4 H s + 7 -0.608466 1 N px 9 -0.560928 1 N pz + 8 0.368078 1 N py 3 -0.309522 1 N px + 5 -0.285382 1 N pz 16 0.196800 2 H s + 20 -0.192512 4 H s 4 0.187147 1 N py - Vector 11 Occ=0.000000E+00 E= 2.969125E-01 - MO Center= -1.7E-01, 3.1E+00, 1.7E+00, r^2= 1.6E+00 + Vector 10 Occ=0.000000D+00 E= 2.969772D-01 + MO Center= -1.7D-01, 3.1D+00, 1.7D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.918882 1 N py 7 0.829591 1 N px - 18 -0.671214 3 H s 9 -0.395333 1 N pz - 4 -0.362676 1 N py 16 0.335189 2 H s - 20 0.331851 4 H s 3 -0.327424 1 N px - 11 -0.225701 1 N dxy 5 0.155969 1 N pz + 8 -0.855712 1 N py 7 -0.819646 1 N px + 18 0.637197 3 H s 9 0.537314 1 N pz + 16 -0.408262 2 H s 4 0.336061 1 N py + 3 0.324849 1 N px 20 -0.308341 4 H s + 11 0.216362 1 N dxy 5 -0.213728 1 N pz - Vector 12 Occ=0.000000E+00 E= 2.986832E-01 - MO Center= 1.0E-02, 3.3E+00, 1.6E+00, r^2= 1.6E+00 + Vector 11 Occ=0.000000D+00 E= 3.006319D-01 + MO Center= -1.4D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -0.938305 1 N px 9 -0.763240 1 N pz - 20 -0.587252 4 H s 16 0.573864 2 H s - 8 0.518551 1 N py 3 0.365448 1 N px - 5 0.297928 1 N pz 4 -0.201637 1 N py - 10 -0.160455 1 N dxx + 8 -0.877766 1 N py 9 -0.805151 1 N pz + 22 -0.700897 5 H s 7 0.374679 1 N px + 4 0.363162 1 N py 5 0.338876 1 N pz + 18 0.295122 3 H s 20 0.268957 4 H s + 14 -0.233978 1 N dyz 16 0.164035 2 H s - Vector 13 Occ=0.000000E+00 E= 5.290347E-01 - MO Center= 9.2E-02, 3.7E+00, 1.8E+00, r^2= 2.1E+00 + Vector 12 Occ=0.000000D+00 E= 3.012910D-01 + MO Center= 2.5D-02, 3.3D+00, 1.6D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.672391 3 H s 8 -0.988785 1 N py - 7 -0.887216 1 N px 21 -0.804319 4 H s - 17 -0.790211 2 H s 18 -0.627988 3 H s - 4 0.621234 1 N py 3 0.557581 1 N px - 9 0.400909 1 N pz 20 0.297813 4 H s + 7 -0.955301 1 N px 9 -0.845403 1 N pz + 20 -0.588287 4 H s 16 0.563607 2 H s + 8 0.386965 1 N py 3 0.367886 1 N px + 5 0.327886 1 N pz 10 -0.154254 1 N dxx - Vector 14 Occ=0.000000E+00 E= 5.302016E-01 - MO Center= -4.3E-01, 3.1E+00, 2.1E+00, r^2= 2.1E+00 + Vector 13 Occ=0.000000D+00 E= 5.164237D-01 + MO Center= 1.3D-01, 2.8D+00, 1.2D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.432345 2 H s 21 -1.419352 4 H s - 7 -0.972021 1 N px 9 -0.835605 1 N pz - 3 0.611227 1 N px 16 -0.536567 2 H s - 8 0.533400 1 N py 20 0.532375 4 H s - 5 0.525466 1 N pz 4 -0.335416 1 N py + 23 1.806372 5 H s 9 0.988412 1 N pz + 8 0.844367 1 N py 22 -0.736337 5 H s + 5 -0.617473 1 N pz 4 -0.526348 1 N py + 19 -0.473531 3 H s 21 -0.462210 4 H s + 17 -0.449338 2 H s 7 -0.391370 1 N px - Vector 15 Occ=0.000000E+00 E= 5.388524E-01 - MO Center= -3.8E-02, 3.0E+00, 1.6E+00, r^2= 2.2E+00 + Vector 14 Occ=0.000000D+00 E= 5.309018D-01 + MO Center= 5.9D-02, 3.7D+00, 1.8D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.598268 5 H s 9 1.014255 1 N pz - 8 0.795512 1 N py 21 -0.740096 4 H s - 17 -0.729401 2 H s 19 -0.653159 3 H s - 5 -0.638040 1 N pz 22 -0.506824 5 H s - 4 -0.501052 1 N py 7 -0.435813 1 N px + 19 -1.643145 3 H s 7 0.984150 1 N px + 21 0.907679 4 H s 8 0.897443 1 N py + 17 0.739316 2 H s 3 -0.620327 1 N px + 18 0.614284 3 H s 4 -0.565707 1 N py + 9 -0.372284 1 N pz 20 -0.343020 4 H s + + Vector 15 Occ=0.000000D+00 E= 5.324415D-01 + MO Center= -4.1D-01, 3.1D+00, 2.1D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.466504 2 H s 21 1.375633 4 H s + 7 0.886204 1 N px 9 0.869512 1 N pz + 8 -0.610562 1 N py 3 -0.559154 1 N px + 16 0.549930 2 H s 5 -0.548739 1 N pz + 20 -0.523217 4 H s 4 0.385333 1 N py center of mass -------------- - x = -0.19227995 y = 6.09211449 z = 3.31614152 + x = 0.04308564 y = 5.63520109 z = 2.74018288 moments of inertia (a.u.) ------------------ - 9.878164026780 -0.029844033832 -0.071164233456 - -0.029844033832 9.963125792406 0.120209839716 - -0.071164233456 0.120209839716 10.004430374952 + 34.569075065906 4.857538027302 5.755863797725 + 4.857538027302 26.914238080904 -12.026161874183 + 5.755863797725 -12.026161874183 22.448050784371 Multipole analysis of the density --------------------------------- @@ -22559,32 +19764,38 @@ QM/MM of Lys monomer - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 - 1 1 0 0 -0.188282 0.959740 0.959740 -2.107762 - 1 0 1 0 6.097820 -30.460098 -30.460098 67.018015 - 1 0 0 1 3.316337 -16.578766 -16.578766 36.473868 + 1 1 0 0 -0.158875 0.883702 0.883702 -1.926279 + 1 0 1 0 6.079316 -30.463630 -30.463630 67.006576 + 1 0 0 1 3.261785 -16.446548 -16.446548 36.154880 - 2 2 0 0 -3.200821 -4.305107 -4.305107 5.409394 - 2 1 1 0 -1.134769 5.838634 5.838634 -12.812036 - 2 1 0 1 -0.587341 3.165486 3.165486 -6.918313 - 2 0 2 0 33.901567 -189.665026 -189.665026 413.231619 - 2 0 1 1 20.160872 -100.969304 -100.969304 222.099479 - 2 0 0 2 7.697342 -59.061588 -59.061588 125.820518 + 2 2 0 0 -3.231223 -4.305054 -4.305054 5.378886 + 2 1 1 0 -0.991063 5.396394 5.396394 -11.783851 + 2 1 0 1 -0.501844 2.905139 2.905139 -6.312121 + 2 0 2 0 33.687389 -189.757704 -189.757704 413.202797 + 2 0 1 1 19.838472 -100.217693 -100.217693 220.273858 + 2 0 0 2 7.390789 -58.258730 -58.258730 123.908248 Parallel integral file used 1 records with 0 large values + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -56.401977 (-.148083E+06 kjoule/mol) - quantum energy adjusted -0.401977 (-.105539E+04 kjoule/mol) - classical energy 0.059419 (0.156005E+03 kjoule/mol) - total qmmm energy -0.342558 (-.899385E+03 kjoule/mol) + quantum energy -56.403039460 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403039460 (-.105818E+04 kjoule/mol) + classical energy 0.059399318 (0.155953E+03 kjoule/mol) + total qmmm energy -0.343640142 (-.902227E+03 kjoule/mol) ------------------------------------------------------------------------ + in mm_write_restart + out mm_write_restart Line search: - step= 1.00 grad=-2.1E-05 hess= 8.0E-06 energy= -0.342558 mode=downhill - new step= 1.30 predicted energy= -0.342558 + step= 1.00 grad=-1.4D-05 hess= 1.1D-06 energy= -0.343640 mode=restrict + new step= 4.00 predicted energy= -0.343665 -------- Step 16 @@ -22598,10 +19809,10 @@ QM/MM of Lys monomer No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.10164737 3.22305691 1.75551120 - 2 H 1.0000 0.08881697 2.77089068 2.65358295 - 3 H 1.0000 0.42175797 4.10180379 1.69197574 - 4 H 1.0000 -1.10309556 3.40802494 1.65395920 + 1 N 7.0000 -0.09794938 3.22111653 1.74730449 + 2 H 1.0000 0.08040993 2.76487225 2.64387637 + 3 H 1.0000 0.43976545 4.09027796 1.69067566 + 4 H 1.0000 -1.09415247 3.42231624 1.63144969 Atomic Mass ----------- @@ -22610,90 +19821,50 @@ QM/MM of Lys monomer H 1.007825 - Effective nuclear repulsion energy (a.u.) 11.8001943676 + Effective nuclear repulsion energy (a.u.) 11.8126088008 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -2.4643013101 62.0626034841 34.5594908621 + -2.3803418955 62.0307887919 34.3875954294 - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in mm_get_solute_force_quant - in mm_get_solute_force_gen - out mm_get_solute_force_gen - out mm_get_solute_force_quant - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.48883294 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.102 3.223 1.756 7.00 -ATOM 2 H 0.089 2.771 2.654 1.00 -ATOM 3 H 0.422 4.102 1.692 1.00 -ATOM 4 H -1.103 3.408 1.654 1.00 -ATOM 5 H_L 0.196 2.618 1.017 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "full_geometry" - -------------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.10164737 3.22305691 1.75551120 - 2 H 1.0000 0.08881697 2.77089068 2.65358295 - 3 H 1.0000 0.42175797 4.10180379 1.69197574 - 4 H 1.0000 -1.10309556 3.40802494 1.65395920 - 5 H_L 1.0000 0.19600011 2.61751086 1.01700578 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - H_L 1.007825 - - - Effective nuclear repulsion energy (a.u.) 16.4668794680 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -2.0939148104 67.0089817770 36.4813531118 + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 4 5 + i_ig 19 20 + 21 22 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 NWChem DFT Module ----------------- @@ -22718,9 +19889,9 @@ ATOM 5 H_L 0.196 2.618 1.017 1.00 Maximum number of iterations: 100 AO basis - number of functions: 23 number of shells: 14 - Convergence on energy requested: 1.00E-06 - Convergence on density requested: 1.00E-05 - Convergence on gradient requested: 5.00E-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -22746,7 +19917,7 @@ ATOM 5 H_L 0.196 2.618 1.017 1.00 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -22758,201 +19929,207 @@ ATOM 5 H_L 0.196 2.618 1.017 1.00 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00E-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-08 - Spatial weight screening/radius(au): 1.51E+01 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : QM/MM of Lys monomer - Time prior to 1st pass: 247.3 + Time after variat. SCF: 72.8 + Time prior to 1st pass: 72.8 - #quartets = 5.565E+03 #integrals = 3.621E+04 #direct = 0.0% #cached =100.0% + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% Integral file = ./lys.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 35196 + Max. records in memory = 3 Max. records in file = ****** No. of bits per label = 8 No. of bits per value = 64 Grid_pts file = ./lys.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 37 Max. recs in file = 187705 + Max. records in memory = 37 Max. recs in file = 47641576 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.10 32097685 - Stack Space remaining (MW): 32.76 32763015 + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.4019569734 -7.29E+01 2.40E-04 3.65E-05 249.2 - d= 0,ls=0.0,diis 2 -56.4019657803 -8.81E-06 1.73E-05 1.62E-07 249.8 - d= 0,ls=0.0,diis 3 -56.4019657632 1.71E-08 1.03E-05 3.45E-07 250.3 - d= 0,ls=0.0,diis 4 -56.4019657972 -3.40E-08 3.80E-07 2.23E-10 250.9 + d= 0,ls=0.0,diis 1 -56.4029186142 -7.27D+01 7.98D-04 4.07D-04 73.4 + d= 0,ls=0.0,diis 2 -56.4030165134 -9.79D-05 4.09D-05 1.07D-06 73.6 + d= 0,ls=0.0,diis 3 -56.4030165139 -5.18D-10 2.29D-05 1.21D-06 73.7 + d= 0,ls=0.0,diis 4 -56.4030166309 -1.17D-07 5.04D-06 6.50D-08 73.9 - Total DFT energy = -56.401965797247 - One electron energy = -105.060038315414 - Coulomb energy = 39.809189031548 - Exchange-Corr. energy = -7.617995981404 - Nuclear repulsion energy = 16.466879468023 + Total DFT energy = -56.403016630920 + One electron energy = -104.747451041076 + Coulomb energy = 39.662476445463 + Exchange-Corr. energy = -7.600195375334 + Nuclear repulsion energy = 16.282153340028 - Numeric. integr. density = 10.000000048923 + Numeric. integr. density = 9.999998813322 - Total iterative time = 3.6s + Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 2 Occ=2.000000E+00 E=-1.165173E+00 - MO Center= -9.6E-02, 3.2E+00, 1.7E+00, r^2= 7.0E-01 + Vector 1 Occ=2.000000D+00 E=-1.424155D+01 + MO Center= -9.8D-02, 3.2D+00, 1.7D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.452438 1 N s 2 0.433875 1 N s - 1 -0.208411 1 N s + 1 -0.989767 1 N s - Vector 3 Occ=2.000000E+00 E=-7.772243E-01 - MO Center= -7.4E-02, 3.1E+00, 1.6E+00, r^2= 8.6E-01 + Vector 2 Occ=2.000000D+00 E=-1.158295D+00 + MO Center= -9.6D-02, 3.2D+00, 1.7D+00, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.360894 1 N pz 4 0.324504 1 N py - 22 -0.271139 5 H s 3 -0.221685 1 N px - 9 0.207811 1 N pz 8 0.187184 1 N py + 6 0.458535 1 N s 2 0.433280 1 N s + 1 -0.208367 1 N s - Vector 4 Occ=2.000000E+00 E=-7.761064E-01 - MO Center= -2.1E-01, 3.2E+00, 1.9E+00, r^2= 8.8E-01 + Vector 3 Occ=2.000000D+00 E=-7.749862D-01 + MO Center= -2.4D-01, 3.2D+00, 1.9D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.362708 1 N pz 3 0.352707 1 N px - 16 0.233376 2 H s 9 0.212168 1 N pz - 20 -0.209657 4 H s 7 0.206981 1 N px - 4 -0.161238 1 N py + 3 -0.373971 1 N px 5 -0.317757 1 N pz + 20 0.225163 4 H s 16 -0.221929 2 H s + 7 -0.218780 1 N px 4 0.201055 1 N py + 9 -0.185740 1 N pz - Vector 5 Occ=2.000000E+00 E=-7.744345E-01 - MO Center= -2.2E-02, 3.4E+00, 1.8E+00, r^2= 8.7E-01 + Vector 4 Occ=2.000000D+00 E=-7.719988D-01 + MO Center= -2.0D-02, 3.4D+00, 1.8D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.389560 1 N py 3 0.329703 1 N px - 18 0.262409 3 H s 8 0.228371 1 N py - 7 0.193523 1 N px + 4 0.372925 1 N py 3 0.340168 1 N px + 18 0.258910 3 H s 8 0.218215 1 N py + 7 0.199137 1 N px 5 -0.164598 1 N pz - Vector 6 Occ=0.000000E+00 E=-2.262712E-01 - MO Center= -1.1E-01, 3.3E+00, 1.8E+00, r^2= 3.1E+00 + Vector 5 Occ=2.000000D+00 E=-7.651059D-01 + MO Center= -2.8D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.692721 1 N s 19 -0.707666 3 H s - 21 -0.704842 4 H s 17 -0.704280 2 H s - 23 -0.619214 5 H s 2 0.308440 1 N s + 5 -0.390782 1 N pz 4 -0.318705 1 N py + 22 0.272288 5 H s 9 -0.232613 1 N pz + 8 -0.189771 1 N py 3 0.160606 1 N px - Vector 7 Occ=0.000000E+00 E=-1.541589E-01 - MO Center= 1.4E-01, 3.8E+00, 1.8E+00, r^2= 2.4E+00 + Vector 6 Occ=0.000000D+00 E=-2.297093D-01 + MO Center= -6.3D-02, 3.2D+00, 1.7D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.456911 3 H s 21 -0.720072 4 H s - 17 -0.712970 2 H s 8 -0.637122 1 N py - 7 -0.571700 1 N px 4 -0.326155 1 N py - 3 -0.292417 1 N px 9 0.271026 1 N pz - 18 0.231446 3 H s + 6 1.660612 1 N s 23 -0.754011 5 H s + 21 -0.650979 4 H s 19 -0.649004 3 H s + 17 -0.646354 2 H s 2 0.309330 1 N s - Vector 8 Occ=0.000000E+00 E=-1.530088E-01 - MO Center= -5.4E-01, 3.1E+00, 2.2E+00, r^2= 2.4E+00 + Vector 7 Occ=0.000000D+00 E=-1.627384D-01 + MO Center= 9.1D-02, 2.8D+00, 1.3D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -1.265295 2 H s 21 1.253578 4 H s - 7 0.635866 1 N px 9 0.542302 1 N pz - 8 -0.339698 1 N py 3 0.324232 1 N px - 5 0.276515 1 N pz 16 -0.198352 2 H s - 20 0.196525 4 H s 4 -0.173279 1 N py + 23 -1.417870 5 H s 9 -0.632519 1 N pz + 19 0.559907 3 H s 21 0.558061 4 H s + 8 -0.537351 1 N py 17 0.534516 2 H s + 5 -0.334764 1 N pz 4 -0.284861 1 N py + 7 0.257305 1 N px 22 -0.249529 5 H s - Vector 9 Occ=0.000000E+00 E=-1.457586E-01 - MO Center= 1.3E-01, 2.7E+00, 1.2E+00, r^2= 2.2E+00 + Vector 8 Occ=0.000000D+00 E=-1.521472D-01 + MO Center= 8.8D-02, 3.8D+00, 1.8D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -1.640151 5 H s 9 -0.675856 1 N pz - 8 -0.543219 1 N py 21 0.504615 4 H s - 17 0.486173 2 H s 19 0.448693 3 H s - 5 -0.336526 1 N pz 7 0.286668 1 N px - 4 -0.270781 1 N py 22 -0.236895 5 H s + 19 1.446773 3 H s 21 -0.812341 4 H s + 17 -0.645300 2 H s 7 -0.630726 1 N px + 8 -0.591434 1 N py 3 -0.322044 1 N px + 4 -0.302425 1 N py 9 0.246286 1 N pz + 18 0.227142 3 H s - Vector 10 Occ=0.000000E+00 E= 2.894570E-01 - MO Center= -1.7E-01, 3.4E+00, 1.9E+00, r^2= 1.6E+00 + Vector 9 Occ=0.000000D+00 E=-1.503852D-01 + MO Center= -4.9D-01, 3.1D+00, 2.2D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.994342 1 N pz 8 -0.777930 1 N py - 22 -0.697497 5 H s 7 0.382022 1 N px - 5 0.381013 1 N pz 4 0.297747 1 N py - 16 0.259897 2 H s 14 -0.241064 1 N dyz - 20 0.235752 4 H s 18 0.235288 3 H s + 17 1.319046 2 H s 21 -1.205403 4 H s + 7 -0.587787 1 N px 9 -0.568859 1 N pz + 8 0.388923 1 N py 3 -0.298903 1 N px + 5 -0.289243 1 N pz 16 0.202796 2 H s + 4 0.197726 1 N py 20 -0.185855 4 H s - Vector 11 Occ=0.000000E+00 E= 2.968936E-01 - MO Center= -1.7E-01, 3.1E+00, 1.7E+00, r^2= 1.6E+00 + Vector 10 Occ=0.000000D+00 E= 2.970329D-01 + MO Center= -1.7D-01, 3.1D+00, 1.7D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.922830 1 N py 7 -0.819145 1 N px - 18 0.670292 3 H s 9 0.409749 1 N pz - 4 0.364038 1 N py 16 -0.340140 2 H s - 20 -0.328728 4 H s 3 0.323093 1 N px - 11 0.223742 1 N dxy 5 -0.161476 1 N pz + 8 0.828849 1 N py 7 0.819459 1 N px + 18 -0.624452 3 H s 9 -0.580963 1 N pz + 16 0.411558 2 H s 3 -0.324968 1 N px + 4 -0.323811 1 N py 20 0.322137 4 H s + 5 0.231725 1 N pz 11 -0.207115 1 N dxy - Vector 12 Occ=0.000000E+00 E= 2.986443E-01 - MO Center= 1.2E-02, 3.3E+00, 1.7E+00, r^2= 1.6E+00 + Vector 11 Occ=0.000000D+00 E= 3.007471D-01 + MO Center= -1.3D-01, 3.3D+00, 1.7D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.949596 1 N px 9 0.757612 1 N pz - 20 0.589460 4 H s 16 -0.571578 2 H s - 8 -0.506504 1 N py 3 -0.369804 1 N px - 5 -0.295648 1 N pz 4 0.196897 1 N py - 10 0.160817 1 N dxx + 9 1.144720 1 N pz 22 0.533174 5 H s + 16 -0.504350 2 H s 5 -0.462799 1 N pz + 7 0.446914 1 N px 8 0.375626 1 N py + 18 -0.283558 3 H s 14 0.261872 1 N dyz + 20 0.238840 4 H s 3 -0.164335 1 N px - Vector 13 Occ=0.000000E+00 E= 5.291557E-01 - MO Center= 8.7E-02, 3.7E+00, 1.8E+00, r^2= 2.1E+00 + Vector 12 Occ=0.000000D+00 E= 3.008893D-01 + MO Center= -4.7D-03, 3.3D+00, 1.8D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.670630 3 H s 8 0.987946 1 N py - 7 0.886644 1 N px 21 0.813245 4 H s - 17 0.785519 2 H s 18 0.626871 3 H s - 4 -0.620762 1 N py 3 -0.557247 1 N px - 9 -0.404552 1 N pz 20 -0.301604 4 H s + 7 -0.923373 1 N px 8 0.911422 1 N py + 20 -0.592895 4 H s 22 0.454561 5 H s + 4 -0.367052 1 N py 3 0.363884 1 N px + 16 0.294188 2 H s 18 -0.175268 3 H s + 10 -0.164521 1 N dxx - Vector 14 Occ=0.000000E+00 E= 5.302519E-01 - MO Center= -4.3E-01, 3.1E+00, 2.1E+00, r^2= 2.1E+00 + Vector 13 Occ=0.000000D+00 E= 5.162569D-01 + MO Center= 1.3D-01, 2.8D+00, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -1.435424 2 H s 21 1.416375 4 H s - 7 0.974247 1 N px 9 0.833250 1 N pz - 3 -0.612634 1 N px 16 0.537526 2 H s - 8 -0.533141 1 N py 20 -0.531395 4 H s - 5 -0.524003 1 N pz 4 0.335255 1 N py + 23 -1.807185 5 H s 9 -0.991713 1 N pz + 8 -0.837037 1 N py 22 0.738018 5 H s + 5 0.619287 1 N pz 4 0.521750 1 N py + 19 0.468287 3 H s 21 0.461455 4 H s + 17 0.447781 2 H s 7 0.396478 1 N px - Vector 15 Occ=0.000000E+00 E= 5.388729E-01 - MO Center= -3.5E-02, 3.0E+00, 1.6E+00, r^2= 2.2E+00 + Vector 14 Occ=0.000000D+00 E= 5.311068D-01 + MO Center= 1.0D-02, 3.7D+00, 1.8D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -1.599983 5 H s 9 -1.015105 1 N pz - 8 -0.797264 1 N py 21 0.736123 4 H s - 17 0.728234 2 H s 19 0.656457 3 H s - 5 0.638572 1 N pz 22 0.507810 5 H s - 4 0.502157 1 N py 7 0.432178 1 N px + 19 1.635848 3 H s 7 -1.019439 1 N px + 21 -0.992499 4 H s 8 -0.875709 1 N py + 3 0.642669 1 N px 17 -0.639981 2 H s + 18 -0.613020 3 H s 4 0.552072 1 N py + 20 0.373685 4 H s 9 0.326492 1 N pz + + Vector 15 Occ=0.000000D+00 E= 5.326746D-01 + MO Center= -3.7D-01, 3.1D+00, 2.1D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.509651 2 H s 21 1.316839 4 H s + 9 0.882478 1 N pz 7 0.843067 1 N px + 8 -0.651719 1 N py 16 0.564665 2 H s + 5 -0.556996 1 N pz 3 -0.531998 1 N px + 20 -0.501857 4 H s 4 0.411367 1 N py center of mass -------------- - x = -0.19102234 y = 6.09132831 z = 3.31685208 + x = 0.03993325 y = 5.62902441 z = 2.74496316 moments of inertia (a.u.) ------------------ - 9.875024602065 -0.030018354771 -0.070841941491 - -0.030018354771 9.962009364095 0.120538994890 - -0.070841941491 0.120538994890 10.002593807465 + 34.561539517170 4.856629226477 5.811291396408 + 4.856629226477 27.020002090346 -12.010623092142 + 5.811291396408 -12.010623092142 22.375372565643 Multipole analysis of the density --------------------------------- @@ -22961,16 +20138,16 @@ QM/MM of Lys monomer - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 - 1 1 0 0 -0.187022 0.953446 0.953446 -2.093915 - 1 0 1 0 6.096743 -30.456119 -30.456119 67.008982 - 1 0 0 1 3.316810 -16.582272 -16.582272 36.481353 + 1 1 0 0 -0.164830 0.905914 0.905914 -1.976658 + 1 0 1 0 6.070178 -30.421159 -30.421159 66.912496 + 1 0 0 1 3.268506 -16.479434 -16.479434 36.227375 - 2 2 0 0 -3.200790 -4.302493 -4.302493 5.404197 - 2 1 1 0 -1.126712 5.799532 5.799532 -12.725777 - 2 1 0 1 -0.583397 3.145372 3.145372 -6.874142 - 2 0 2 0 33.887819 -189.615909 -189.615909 413.119637 - 2 0 1 1 20.159944 -100.977425 -100.977425 222.114794 - 2 0 0 2 7.700183 -59.084388 -59.084388 125.868958 + 2 2 0 0 -3.231370 -4.311519 -4.311519 5.391669 + 2 1 1 0 -1.023749 5.523495 5.523495 -12.070739 + 2 1 0 1 -0.525185 2.985322 2.985322 -6.495829 + 2 0 2 0 33.581039 -189.241432 -189.241432 412.063903 + 2 0 1 1 19.852775 -100.279445 -100.279445 220.411665 + 2 0 0 2 7.431452 -58.473365 -58.473365 124.378182 Parallel integral file used 1 records with 0 large values @@ -22994,112 +20171,73 @@ QM/MM of Lys monomer atom coordinates gradient x y z x y z - 1 N -0.192086 6.090694 3.317435 0.003727 -0.012238 -0.012418 - 2 H 0.167840 5.236224 5.014545 -0.001159 0.004665 -0.012122 - 3 H 0.797007 7.751285 3.197371 -0.005309 -0.010747 -0.000482 - 4 H -2.084548 6.440233 3.125530 0.012634 -0.002670 -0.000333 - 5 H_L 0.370386 4.946378 1.921862 -0.009893 0.020989 0.025356 + 1 N -0.185097 6.087028 3.301927 -0.008579 0.012158 0.018776 + 2 H 0.151953 5.224851 4.996202 -0.000723 0.005796 -0.013067 + 3 H 0.831036 7.729505 3.194914 -0.006154 -0.011294 0.000039 + 4 H -2.067648 6.467240 3.082993 0.012989 -0.002397 -0.000296 + 5 H_L 0.403684 4.881707 1.839780 0.002467 -0.004263 -0.005451 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.19 | + | CPU | 0.00 | 0.11 | ---------------------------------------- - | WALL | 0.00 | 0.19 | + | WALL | 0.00 | 0.11 | ---------------------------------------- - in qmmm_link_forces - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - forces on link bond 1 5 - -0.0101168866 0.0208652074 0.0253671008 + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system + in mm_get_solute_force + out mm_get_solute_force ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -56.401966 (-.148083E+06 kjoule/mol) - quantum energy adjusted -0.401966 (-.105536E+04 kjoule/mol) - classical energy 0.059407 (0.155973E+03 kjoule/mol) - total qmmm energy -0.342559 (-.899388E+03 kjoule/mol) + quantum energy -56.403016631 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403016631 (-.105812E+04 kjoule/mol) + classical energy 0.059350921 (0.155826E+03 kjoule/mol) + total qmmm energy -0.343665710 (-.902294E+03 kjoule/mol) ------------------------------------------------------------------------ + in mm_write_restart + out mm_write_restart Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 16 -0.34255867 -1.4E-05 0.00042 0.00021 0.02611 0.05402 265.7 - ok ok +@ 16 -0.34366571 -3.9D-05 0.00088 0.00054 0.02828 0.05782 93.2 + - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.10162087 3.22316322 1.75579764 - 2 H 1.0000 0.08976965 2.77216148 2.65382864 - 3 H 1.0000 0.42067408 4.10238551 1.69174031 - 4 H 1.0000 -1.10274699 3.40723614 1.65529806 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 11.8044876600 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -2.4635400287 62.0660199441 34.5658293383 - - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces + in task_qmmm_energy + in task_qmmm_energy_sp + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.4891008 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.102 3.223 1.756 7.00 -ATOM 2 H 0.090 2.772 2.654 1.00 -ATOM 3 H 0.421 4.102 1.692 1.00 -ATOM 4 H -1.103 3.407 1.655 1.00 -ATOM 5 H_L 0.196 2.618 1.017 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished + qmmm_energy_gradient doing energy + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + number of active qm atoms 0 + NWChem DFT Module ----------------- @@ -23123,9 +20261,9 @@ ATOM 5 H_L 0.196 2.618 1.017 1.00 Maximum number of iterations: 100 AO basis - number of functions: 23 number of shells: 14 - Convergence on energy requested: 1.00E-06 - Convergence on density requested: 1.00E-05 - Convergence on gradient requested: 5.00E-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -23151,7 +20289,7 @@ ATOM 5 H_L 0.196 2.618 1.017 1.00 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -23163,201 +20301,208 @@ ATOM 5 H_L 0.196 2.618 1.017 1.00 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00E-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-08 - Spatial weight screening/radius(au): 1.51E+01 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : QM/MM of Lys monomer - Time prior to 1st pass: 252.5 + Time after variat. SCF: 74.6 + Time prior to 1st pass: 74.6 - #quartets = 5.565E+03 #integrals = 3.621E+04 #direct = 0.0% #cached =100.0% + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% Integral file = ./lys.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 35196 + Max. records in memory = 3 Max. records in file = ****** No. of bits per label = 8 No. of bits per value = 64 Grid_pts file = ./lys.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 37 Max. recs in file = 187705 + Max. records in memory = 37 Max. recs in file = 47641738 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.10 32097731 - Stack Space remaining (MW): 32.76 32763015 + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.4019422309 -7.29E+01 6.51E-05 2.61E-06 254.4 - d= 0,ls=0.0,diis 2 -56.4019426233 -3.92E-07 3.01E-05 1.17E-06 254.9 - d= 0,ls=0.0,diis 3 -56.4019426954 -7.21E-08 1.19E-05 4.51E-07 255.5 - d= 0,ls=0.0,diis 4 -56.4019427395 -4.41E-08 1.21E-06 2.61E-09 256.0 + d= 0,ls=0.0,diis 1 -56.4029600360 -7.27D+01 9.87D-04 6.17D-04 75.1 + d= 0,ls=0.0,diis 2 -56.4031063947 -1.46D-04 1.69D-04 1.59D-05 75.3 + d= 0,ls=0.0,diis 3 -56.4031046578 1.74D-06 1.01D-04 3.36D-05 75.5 + d= 0,ls=0.0,diis 4 -56.4031079932 -3.34D-06 4.66D-06 3.11D-08 75.7 + d= 0,ls=0.0,diis 5 -56.4031079968 -3.51D-09 6.32D-07 5.83D-10 75.8 - Total DFT energy = -56.401942739499 - One electron energy = -105.067390189823 - Coulomb energy = 39.812651783627 - Exchange-Corr. energy = -7.618416833661 - Nuclear repulsion energy = 16.471212500358 + Total DFT energy = -56.403107996761 + One electron energy = -104.721811869978 + Coulomb energy = 39.650132697660 + Exchange-Corr. energy = -7.598701872136 + Nuclear repulsion energy = 16.267273047692 - Numeric. integr. density = 10.000000048997 + Numeric. integr. density = 9.999999006193 - Total iterative time = 3.6s + Total iterative time = 1.3s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 2 Occ=2.000000E+00 E=-1.165329E+00 - MO Center= -9.6E-02, 3.2E+00, 1.7E+00, r^2= 7.0E-01 + Vector 1 Occ=2.000000D+00 E=-1.424167D+01 + MO Center= -9.8D-02, 3.2D+00, 1.8D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.452304 1 N s 2 0.433893 1 N s - 1 -0.208414 1 N s + 1 0.989769 1 N s - Vector 3 Occ=2.000000E+00 E=-7.773771E-01 - MO Center= -7.3E-02, 3.1E+00, 1.6E+00, r^2= 8.6E-01 + Vector 2 Occ=2.000000D+00 E=-1.157739D+00 + MO Center= -9.7D-02, 3.2D+00, 1.8D+00, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.367097 1 N pz 4 0.318195 1 N py - 22 -0.271391 5 H s 3 -0.220683 1 N px - 9 0.211441 1 N pz 8 0.183486 1 N py + 6 -0.459019 1 N s 2 -0.433233 1 N s + 1 0.208363 1 N s - Vector 4 Occ=2.000000E+00 E=-7.762536E-01 - MO Center= -2.2E-01, 3.2E+00, 1.9E+00, r^2= 8.8E-01 + Vector 3 Occ=2.000000D+00 E=-7.741286D-01 + MO Center= -2.4D-01, 3.2D+00, 1.9D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.359838 1 N px 5 0.356158 1 N pz - 16 0.231016 2 H s 20 -0.212689 4 H s - 7 0.211042 1 N px 9 0.208309 1 N pz - 4 -0.160282 1 N py + 3 0.387347 1 N px 5 0.305814 1 N pz + 20 -0.227067 4 H s 7 0.226766 1 N px + 16 0.219701 2 H s 4 -0.193974 1 N py + 9 0.178914 1 N pz - Vector 5 Occ=2.000000E+00 E=-7.745101E-01 - MO Center= -1.8E-02, 3.4E+00, 1.8E+00, r^2= 8.7E-01 + Vector 4 Occ=2.000000D+00 E=-7.719097D-01 + MO Center= -2.4D-02, 3.4D+00, 1.8D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -0.395165 1 N py 3 -0.322704 1 N px - 18 -0.263105 3 H s 8 -0.231606 1 N py - 7 -0.189377 1 N px + 4 0.374035 1 N py 3 0.330075 1 N px + 18 0.257144 3 H s 8 0.219085 1 N py + 7 0.193401 1 N px 5 -0.180909 1 N pz - Vector 6 Occ=0.000000E+00 E=-2.261815E-01 - MO Center= -1.1E-01, 3.3E+00, 1.8E+00, r^2= 3.1E+00 + Vector 5 Occ=2.000000D+00 E=-7.647898D-01 + MO Center= -2.4D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.693575 1 N s 19 -0.708512 3 H s - 17 -0.704116 2 H s 21 -0.703874 4 H s - 23 -0.620503 5 H s 2 0.308414 1 N s + 5 -0.392936 1 N pz 4 -0.321495 1 N py + 22 0.272225 5 H s 9 -0.233964 1 N pz + 8 -0.191468 1 N py - Vector 7 Occ=0.000000E+00 E=-1.540957E-01 - MO Center= 1.6E-01, 3.8E+00, 1.9E+00, r^2= 2.4E+00 + Vector 6 Occ=0.000000D+00 E=-2.299600D-01 + MO Center= -6.3D-02, 3.2D+00, 1.7D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.458600 3 H s 17 -0.743844 2 H s - 21 -0.685939 4 H s 8 -0.648994 1 N py - 7 -0.552867 1 N px 4 -0.332122 1 N py - 3 -0.282699 1 N px 9 0.282212 1 N pz - 18 0.231741 3 H s + 6 -1.658717 1 N s 23 0.750406 5 H s + 19 0.650928 3 H s 21 0.649519 4 H s + 17 0.647557 2 H s 2 -0.309496 1 N s - Vector 8 Occ=0.000000E+00 E=-1.528246E-01 - MO Center= -5.6E-01, 3.1E+00, 2.2E+00, r^2= 2.4E+00 + Vector 7 Occ=0.000000D+00 E=-1.628701D-01 + MO Center= 1.0D-01, 2.8D+00, 1.3D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.272640 4 H s 17 1.247795 2 H s - 7 -0.651112 1 N px 9 -0.536017 1 N pz - 3 -0.331764 1 N px 8 0.321529 1 N py - 5 -0.273123 1 N pz 20 -0.199175 4 H s - 16 0.195382 2 H s 4 0.163879 1 N py + 23 1.418911 5 H s 9 0.636959 1 N pz + 19 -0.570958 3 H s 17 -0.538098 2 H s + 8 0.536967 1 N py 21 -0.535378 4 H s + 5 0.337425 1 N pz 4 0.284798 1 N py + 22 0.249720 5 H s 7 -0.245620 1 N px - Vector 9 Occ=0.000000E+00 E=-1.457210E-01 - MO Center= 1.3E-01, 2.7E+00, 1.2E+00, r^2= 2.2E+00 + Vector 8 Occ=0.000000D+00 E=-1.524324D-01 + MO Center= 1.1D-01, 3.8D+00, 1.8D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -1.639497 5 H s 9 -0.676772 1 N pz - 8 -0.540393 1 N py 21 0.511466 4 H s - 17 0.489235 2 H s 19 0.441551 3 H s - 5 -0.336903 1 N pz 7 0.290779 1 N px - 4 -0.269298 1 N py 22 -0.236817 5 H s + 19 -1.439810 3 H s 21 0.753731 4 H s + 17 0.718206 2 H s 8 0.616000 1 N py + 7 0.584248 1 N px 4 0.315378 1 N py + 3 0.298786 1 N px 9 -0.294066 1 N pz + 18 -0.226810 3 H s 5 -0.150202 1 N pz - Vector 10 Occ=0.000000E+00 E= 2.894988E-01 - MO Center= -1.6E-01, 3.4E+00, 1.9E+00, r^2= 1.6E+00 + Vector 9 Occ=0.000000D+00 E=-1.509760D-01 + MO Center= -5.3D-01, 3.1D+00, 2.2D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.992027 1 N pz 8 0.779426 1 N py - 22 0.697865 5 H s 7 -0.387861 1 N px - 5 -0.379772 1 N pz 4 -0.298225 1 N py - 16 -0.257360 2 H s 14 0.240673 1 N dyz - 20 -0.238667 4 H s 18 -0.234103 3 H s + 17 -1.272710 2 H s 21 1.250861 4 H s + 7 0.637569 1 N px 9 0.538254 1 N pz + 8 -0.347309 1 N py 3 0.324868 1 N px + 5 0.274271 1 N pz 16 -0.197070 2 H s + 20 0.193994 4 H s 4 -0.177006 1 N py - Vector 11 Occ=0.000000E+00 E= 2.967487E-01 - MO Center= -1.6E-01, 3.1E+00, 1.7E+00, r^2= 1.6E+00 + Vector 10 Occ=0.000000D+00 E= 2.981328D-01 + MO Center= -1.6D-01, 3.1D+00, 1.7D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.923513 1 N py 7 -0.819000 1 N px - 18 0.670556 3 H s 9 0.408501 1 N pz - 4 0.364318 1 N py 16 -0.338957 2 H s - 20 -0.329236 4 H s 3 0.322829 1 N px - 11 0.223476 1 N dxy 5 -0.160917 1 N pz + 8 0.856312 1 N py 7 0.808277 1 N px + 18 -0.635024 3 H s 9 -0.561965 1 N pz + 16 0.394609 2 H s 4 -0.335452 1 N py + 20 0.328129 4 H s 3 -0.319718 1 N px + 5 0.223574 1 N pz 11 -0.206665 1 N dxy - Vector 12 Occ=0.000000E+00 E= 2.984290E-01 - MO Center= 1.1E-02, 3.3E+00, 1.6E+00, r^2= 1.6E+00 + Vector 11 Occ=0.000000D+00 E= 3.005576D-01 + MO Center= -3.4D-02, 3.3D+00, 1.7D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.948145 1 N px 9 0.762716 1 N pz - 20 0.587708 4 H s 16 -0.573276 2 H s - 8 -0.502865 1 N py 3 -0.368885 1 N px - 5 -0.297356 1 N pz 4 0.195447 1 N py - 10 0.160272 1 N dxx + 9 1.023300 1 N pz 7 0.820814 1 N px + 16 -0.594874 2 H s 20 0.480251 4 H s + 5 -0.406955 1 N pz 3 -0.314675 1 N px + 22 0.258537 5 H s 14 0.203884 1 N dyz + 18 -0.150316 3 H s - Vector 13 Occ=0.000000E+00 E= 5.292661E-01 - MO Center= 1.1E-01, 3.7E+00, 1.8E+00, r^2= 2.1E+00 + Vector 12 Occ=0.000000D+00 E= 3.010574D-01 + MO Center= -1.0D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.676748 3 H s 8 1.012036 1 N py - 7 0.849224 1 N px 17 0.825760 2 H s - 21 0.759213 4 H s 4 -0.635890 1 N py - 18 0.630255 3 H s 3 -0.533784 1 N px - 9 -0.424907 1 N pz 16 -0.304935 2 H s + 8 0.956008 1 N py 22 0.652973 5 H s + 7 -0.628564 1 N px 9 0.527097 1 N pz + 20 -0.416295 4 H s 4 -0.391911 1 N py + 18 -0.278249 3 H s 3 0.253284 1 N px + 5 -0.229774 1 N pz 14 0.181346 1 N dyz - Vector 14 Occ=0.000000E+00 E= 5.305289E-01 - MO Center= -4.4E-01, 3.1E+00, 2.1E+00, r^2= 2.1E+00 + Vector 13 Occ=0.000000D+00 E= 5.161504D-01 + MO Center= 1.3D-01, 2.8D+00, 1.2D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.439375 4 H s 17 -1.412740 2 H s - 7 1.002465 1 N px 9 0.822999 1 N pz - 3 -0.630502 1 N px 20 -0.539038 4 H s - 16 0.529721 2 H s 5 -0.517599 1 N pz - 8 -0.495765 1 N py 4 0.311822 1 N py + 23 -1.805611 5 H s 9 -0.997509 1 N pz + 8 -0.834288 1 N py 22 0.736683 5 H s + 5 0.622935 1 N pz 4 0.520343 1 N py + 19 0.477438 3 H s 17 0.453966 2 H s + 21 0.451873 4 H s 7 0.388506 1 N px - Vector 15 Occ=0.000000E+00 E= 5.390074E-01 - MO Center= -3.9E-02, 3.0E+00, 1.6E+00, r^2= 2.2E+00 + Vector 14 Occ=0.000000D+00 E= 5.305420D-01 + MO Center= 6.1D-02, 3.7D+00, 1.8D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.603571 5 H s 9 1.016026 1 N pz - 8 0.791683 1 N py 21 -0.746687 4 H s - 17 -0.727177 2 H s 19 -0.640286 3 H s - 5 -0.639353 1 N pz 22 -0.511087 5 H s - 4 -0.498780 1 N py 7 -0.443710 1 N px + 19 -1.647314 3 H s 8 0.943158 1 N py + 7 0.917053 1 N px 21 0.871018 4 H s + 17 0.767030 2 H s 18 0.621420 3 H s + 4 -0.594449 1 N py 3 -0.578003 1 N px + 9 -0.425202 1 N pz 20 -0.325078 4 H s + + Vector 15 Occ=0.000000D+00 E= 5.319166D-01 + MO Center= -4.1D-01, 3.1D+00, 2.1D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.449837 2 H s 21 -1.395671 4 H s + 7 -0.955416 1 N px 9 -0.833328 1 N pz + 3 0.602711 1 N px 8 0.553082 1 N py + 16 -0.544947 2 H s 20 0.528491 4 H s + 5 0.525738 1 N pz 4 -0.348928 1 N py center of mass -------------- - x = -0.19096524 y = 6.09161183 z = 3.31743881 + x = 0.03948378 y = 5.62455532 z = 2.74916037 moments of inertia (a.u.) ------------------ - 9.872421042420 -0.030328698422 -0.069295747966 - -0.030328698422 9.956157151620 0.117414515233 - -0.069295747966 0.117414515233 9.995081605308 + 34.589495073210 4.832483050767 5.844439263201 + 4.832483050767 27.121166724674 -11.994532317922 + 5.844439263201 -11.994532317922 22.329937291733 Multipole analysis of the density --------------------------------- @@ -23366,32 +20511,38 @@ QM/MM of Lys monomer - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 - 1 1 0 0 -0.186853 0.953193 0.953193 -2.093238 - 1 0 1 0 6.097414 -30.457628 -30.457628 67.012670 - 1 0 0 1 3.317571 -16.585275 -16.585275 36.488120 + 1 1 0 0 -0.166831 0.909570 0.909570 -1.985971 + 1 0 1 0 6.062822 -30.390053 -30.390053 66.842929 + 1 0 0 1 3.275400 -16.508409 -16.508409 36.292219 - 2 2 0 0 -3.202619 -4.300610 -4.300610 5.398600 - 2 1 1 0 -1.125716 5.798167 5.798167 -12.722050 - 2 1 0 1 -0.583794 3.145463 3.145463 -6.874720 - 2 0 2 0 33.895815 -189.633321 -189.633321 413.162458 - 2 0 1 1 20.168499 -101.001427 -101.001427 222.171354 - 2 0 0 2 7.706092 -59.103645 -59.103645 125.913382 + 2 2 0 0 -3.229184 -4.316803 -4.316803 5.404422 + 2 1 1 0 -1.028501 5.537743 5.537743 -12.103987 + 2 1 0 1 -0.539145 3.005014 3.005014 -6.549174 + 2 0 2 0 33.495625 -188.867881 -188.867881 411.231387 + 2 0 1 1 19.867725 -100.351521 -100.351521 220.570767 + 2 0 0 2 7.475014 -58.667627 -58.667627 124.810268 Parallel integral file used 1 records with 0 large values + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -56.401943 (-.148083E+06 kjoule/mol) - quantum energy adjusted -0.401943 (-.105530E+04 kjoule/mol) - classical energy 0.059383 (0.155911E+03 kjoule/mol) - total qmmm energy -0.342559 (-.899390E+03 kjoule/mol) + quantum energy -56.403107997 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403107997 (-.105836E+04 kjoule/mol) + classical energy 0.059430293 (0.156034E+03 kjoule/mol) + total qmmm energy -0.343677704 (-.902326E+03 kjoule/mol) ------------------------------------------------------------------------ + in mm_write_restart + out mm_write_restart Line search: - step= 1.00 grad=-1.3E-06 hess= 5.8E-07 energy= -0.342559 mode=accept - new step= 1.00 predicted energy= -0.342559 + step= 1.00 grad=-2.6D-05 hess= 1.4D-05 energy= -0.343678 mode=accept + new step= 1.00 predicted energy= -0.343678 -------- Step 17 @@ -23405,10 +20556,10 @@ QM/MM of Lys monomer No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.10162087 3.22316322 1.75579764 - 2 H 1.0000 0.08976965 2.77216148 2.65382864 - 3 H 1.0000 0.42067408 4.10238551 1.69174031 - 4 H 1.0000 -1.10274699 3.40723614 1.65529806 + 1 N 7.0000 -0.09814031 3.21800779 1.75024997 + 2 H 1.0000 0.10201586 2.76755508 2.64684040 + 3 H 1.0000 0.42150911 4.09874519 1.68071663 + 4 H 1.0000 -1.10103811 3.39701864 1.65128287 Atomic Mass ----------- @@ -23417,90 +20568,50 @@ QM/MM of Lys monomer H 1.007825 - Effective nuclear repulsion energy (a.u.) 11.8044876600 + Effective nuclear repulsion energy (a.u.) 11.7991569539 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -2.4635400287 62.0660199441 34.5658293383 + -2.3895496105 61.9629310887 34.4508190823 - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in mm_get_solute_force_quant - in mm_get_solute_force_gen - out mm_get_solute_force_gen - out mm_get_solute_force_quant - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.4891008 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.102 3.223 1.756 7.00 -ATOM 2 H 0.090 2.772 2.654 1.00 -ATOM 3 H 0.421 4.102 1.692 1.00 -ATOM 4 H -1.103 3.407 1.655 1.00 -ATOM 5 H_L 0.196 2.618 1.017 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "full_geometry" - -------------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.10162087 3.22316322 1.75579764 - 2 H 1.0000 0.08976965 2.77216148 2.65382864 - 3 H 1.0000 0.42067408 4.10238551 1.69174031 - 4 H 1.0000 -1.10274699 3.40723614 1.65529806 - 5 H_L 1.0000 0.19595527 2.61765470 1.01723270 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - H_L 1.007825 - - - Effective nuclear repulsion energy (a.u.) 16.4712125004 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -2.0932382576 67.0126700596 36.4881204069 + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 4 5 + i_ig 19 20 + 21 22 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 NWChem DFT Module ----------------- @@ -23512,7 +20623,7 @@ ATOM 5 H_L 0.196 2.618 1.017 1.00 The DFT is already converged - Total DFT energy = -56.401942739499 + Total DFT energy = -56.403107996761 @@ -23533,112 +20644,73 @@ ATOM 5 H_L 0.196 2.618 1.017 1.00 atom coordinates gradient x y z x y z - 1 N -0.192036 6.090895 3.317976 0.003412 -0.012288 -0.012274 - 2 H 0.169640 5.238626 5.015009 -0.001259 0.004857 -0.012373 - 3 H 0.794959 7.752385 3.196926 -0.005376 -0.010835 -0.000424 - 4 H -2.083890 6.438743 3.128060 0.013124 -0.002729 -0.000259 - 5 H_L 0.370302 4.946650 1.922291 -0.009902 0.020995 0.025330 + 1 N -0.185458 6.081153 3.307493 -0.008527 0.012049 0.017889 + 2 H 0.192782 5.229921 5.001803 -0.001157 0.004998 -0.011992 + 3 H 0.796537 7.745505 3.176094 -0.005292 -0.010400 -0.000048 + 4 H -2.080660 6.419434 3.120472 0.012444 -0.002248 -0.000293 + 5 H_L 0.403579 4.879998 1.841400 0.002531 -0.004398 -0.005557 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.19 | + | CPU | 0.00 | 0.11 | ---------------------------------------- - | WALL | 0.00 | 0.19 | + | WALL | 0.00 | 0.11 | ---------------------------------------- - in qmmm_link_forces - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - forces on link bond 1 5 - -0.0101154184 0.0208613121 0.0253538053 + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system + in mm_get_solute_force + out mm_get_solute_force ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -56.401943 (-.148083E+06 kjoule/mol) - quantum energy adjusted -0.401943 (-.105530E+04 kjoule/mol) - classical energy 0.059383 (0.155911E+03 kjoule/mol) - total qmmm energy -0.342559 (-.899390E+03 kjoule/mol) + quantum energy -56.403107997 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403107997 (-.105836E+04 kjoule/mol) + classical energy 0.059430293 (0.156034E+03 kjoule/mol) + total qmmm energy -0.343677704 (-.902326E+03 kjoule/mol) ------------------------------------------------------------------------ + in mm_write_restart + out mm_write_restart Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 17 -0.34255940 -7.3E-07 0.00013 0.00008 0.00142 0.00253 271.1 - ok ok +@ 17 -0.34367770 -1.2D-05 0.00064 0.00030 0.02492 0.04781 95.6 + ok - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.10155425 3.22307363 1.75615083 - 2 H 1.0000 0.09237830 2.77330565 2.65440017 - 3 H 1.0000 0.41888728 4.10355795 1.69056059 - 4 H 1.0000 -1.10323787 3.40499312 1.65745163 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 11.8031899204 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -2.4620333140 62.0649738909 34.5734216850 - - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces + in task_qmmm_energy + in task_qmmm_energy_sp + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.48928748 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.102 3.223 1.756 7.00 -ATOM 2 H 0.092 2.773 2.654 1.00 -ATOM 3 H 0.419 4.104 1.691 1.00 -ATOM 4 H -1.103 3.405 1.657 1.00 -ATOM 5 H_L 0.196 2.618 1.017 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished + qmmm_energy_gradient doing energy + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + number of active qm atoms 0 + NWChem DFT Module ----------------- @@ -23662,9 +20734,9 @@ ATOM 5 H_L 0.196 2.618 1.017 1.00 Maximum number of iterations: 100 AO basis - number of functions: 23 number of shells: 14 - Convergence on energy requested: 1.00E-06 - Convergence on density requested: 1.00E-05 - Convergence on gradient requested: 5.00E-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -23690,7 +20762,7 @@ ATOM 5 H_L 0.196 2.618 1.017 1.00 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -23702,200 +20774,206 @@ ATOM 5 H_L 0.196 2.618 1.017 1.00 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00E-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-08 - Spatial weight screening/radius(au): 1.51E+01 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : QM/MM of Lys monomer - Time prior to 1st pass: 257.7 + Time after variat. SCF: 76.5 + Time prior to 1st pass: 76.5 - #quartets = 5.565E+03 #integrals = 3.621E+04 #direct = 0.0% #cached =100.0% + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% Integral file = ./lys.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 35196 + Max. records in memory = 3 Max. records in file = ****** No. of bits per label = 8 No. of bits per value = 64 Grid_pts file = ./lys.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 37 Max. recs in file = 187705 + Max. records in memory = 37 Max. recs in file = 47641870 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.10 32097731 - Stack Space remaining (MW): 32.76 32763015 + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.4019503542 -7.29E+01 1.08E-04 7.41E-06 259.6 - d= 0,ls=0.0,diis 2 -56.4019521228 -1.77E-06 1.47E-05 1.21E-07 260.1 - d= 0,ls=0.0,diis 3 -56.4019521096 1.31E-08 8.78E-06 2.56E-07 260.7 + d= 0,ls=0.0,diis 1 -56.4030506573 -7.27D+01 2.42D-04 3.65D-05 77.1 + d= 0,ls=0.0,diis 2 -56.4030582837 -7.63D-06 8.56D-05 5.65D-06 77.3 + d= 0,ls=0.0,diis 3 -56.4030581985 8.52D-08 4.49D-05 6.59D-06 77.5 + d= 0,ls=0.0,diis 4 -56.4030588514 -6.53D-07 3.00D-06 1.58D-08 77.6 - Total DFT energy = -56.401952109644 - One electron energy = -105.065956735012 - Coulomb energy = 39.812596063235 - Exchange-Corr. energy = -7.618401405533 - Nuclear repulsion energy = 16.469809967666 + Total DFT energy = -56.403058851384 + One electron energy = -104.737777009651 + Coulomb energy = 39.657699507964 + Exchange-Corr. energy = -7.599620979520 + Nuclear repulsion energy = 16.276639629824 - Numeric. integr. density = 10.000000068483 + Numeric. integr. density = 9.999999491320 - Total iterative time = 3.0s + Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 2 Occ=2.000000E+00 E=-1.165277E+00 - MO Center= -9.6E-02, 3.2E+00, 1.7E+00, r^2= 7.0E-01 + Vector 1 Occ=2.000000D+00 E=-1.424160D+01 + MO Center= -1.0D-01, 3.2D+00, 1.8D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.452350 1 N s 2 -0.433888 1 N s - 1 0.208414 1 N s + 1 0.989768 1 N s - Vector 3 Occ=2.000000E+00 E=-7.773800E-01 - MO Center= -7.1E-02, 3.1E+00, 1.6E+00, r^2= 8.6E-01 + Vector 2 Occ=2.000000D+00 E=-1.158086D+00 + MO Center= -1.0D-01, 3.2D+00, 1.8D+00, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -0.373402 1 N pz 4 -0.312635 1 N py - 22 0.271645 5 H s 3 0.218020 1 N px - 9 -0.215135 1 N pz 8 -0.180232 1 N py + 6 -0.458717 1 N s 2 -0.433266 1 N s + 1 0.208367 1 N s - Vector 4 Occ=2.000000E+00 E=-7.762074E-01 - MO Center= -2.2E-01, 3.2E+00, 1.9E+00, r^2= 8.8E-01 + Vector 3 Occ=2.000000D+00 E=-7.741669D-01 + MO Center= -2.4D-01, 3.2D+00, 1.9D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.367698 1 N px 5 0.348594 1 N pz - 16 0.228416 2 H s 20 -0.215814 4 H s - 7 0.215631 1 N px 9 0.203941 1 N pz - 4 -0.159015 1 N py + 3 -0.385901 1 N px 5 -0.306031 1 N pz + 20 0.227342 4 H s 7 -0.225727 1 N px + 16 -0.219446 2 H s 4 0.197037 1 N py + 9 -0.178934 1 N pz - Vector 5 Occ=2.000000E+00 E=-7.744344E-01 - MO Center= -1.5E-02, 3.4E+00, 1.8E+00, r^2= 8.7E-01 + Vector 4 Occ=2.000000D+00 E=-7.724600D-01 + MO Center= -2.8D-02, 3.4D+00, 1.8D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.400066 1 N py 3 0.315561 1 N px - 18 0.263505 3 H s 8 0.234503 1 N py - 7 0.185217 1 N px 5 -0.150297 1 N pz + 4 0.367176 1 N py 3 0.334974 1 N px + 18 0.255463 3 H s 8 0.214928 1 N py + 7 0.196145 1 N px 5 -0.185988 1 N pz - Vector 6 Occ=0.000000E+00 E=-2.262084E-01 - MO Center= -1.1E-01, 3.3E+00, 1.8E+00, r^2= 3.1E+00 + Vector 5 Occ=2.000000D+00 E=-7.649980D-01 + MO Center= -2.2D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.693313 1 N s 19 -0.709005 3 H s - 17 -0.704142 2 H s 21 -0.703341 4 H s - 23 -0.620224 5 H s 2 0.308420 1 N s + 5 0.390470 1 N pz 4 0.327600 1 N py + 22 -0.272161 5 H s 9 0.232501 1 N pz + 8 0.195046 1 N py - Vector 7 Occ=0.000000E+00 E=-1.541789E-01 - MO Center= 1.7E-01, 3.8E+00, 1.9E+00, r^2= 2.4E+00 + Vector 6 Occ=0.000000D+00 E=-2.298032D-01 + MO Center= -6.3D-02, 3.2D+00, 1.7D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.457932 3 H s 17 0.765645 2 H s - 21 0.660925 4 H s 8 0.657083 1 N py - 7 0.537809 1 N px 4 0.336363 1 N py - 9 -0.291668 1 N pz 3 0.275094 1 N px - 18 -0.231872 3 H s + 6 1.659801 1 N s 23 -0.753405 5 H s + 19 -0.651332 3 H s 21 -0.647455 4 H s + 17 -0.647297 2 H s 2 0.309380 1 N s - Vector 8 Occ=0.000000E+00 E=-1.528465E-01 - MO Center= -5.7E-01, 3.1E+00, 2.2E+00, r^2= 2.4E+00 + Vector 7 Occ=0.000000D+00 E=-1.628112D-01 + MO Center= 1.1D-01, 2.8D+00, 1.3D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.284970 4 H s 17 1.233626 2 H s - 7 -0.662645 1 N px 9 -0.530201 1 N pz - 3 -0.337674 1 N px 8 0.307030 1 N py - 5 -0.270195 1 N pz 20 -0.201124 4 H s - 16 0.193253 2 H s 4 0.156492 1 N py + 23 -1.417139 5 H s 9 -0.636761 1 N pz + 19 0.585515 3 H s 8 -0.540537 1 N py + 17 0.539241 2 H s 21 0.525668 4 H s + 5 -0.337201 1 N pz 4 -0.286460 1 N py + 22 -0.249527 5 H s 7 0.238870 1 N px - Vector 9 Occ=0.000000E+00 E=-1.457077E-01 - MO Center= 1.3E-01, 2.7E+00, 1.2E+00, r^2= 2.2E+00 + Vector 8 Occ=0.000000D+00 E=-1.520499D-01 + MO Center= 1.3D-01, 3.8D+00, 1.9D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -1.639475 5 H s 9 -0.677297 1 N pz - 8 -0.538665 1 N py 21 0.514429 4 H s - 17 0.490181 2 H s 19 0.437038 3 H s - 5 -0.337170 1 N pz 7 0.292855 1 N px - 4 -0.268427 1 N py 22 -0.236773 5 H s + 19 1.435787 3 H s 17 -0.771295 2 H s + 21 -0.714182 4 H s 8 -0.623069 1 N py + 7 -0.566910 1 N px 4 -0.318491 1 N py + 9 0.316090 1 N pz 3 -0.289567 1 N px + 18 0.225594 3 H s 5 0.161375 1 N pz - Vector 10 Occ=0.000000E+00 E= 2.895518E-01 - MO Center= -1.6E-01, 3.4E+00, 1.9E+00, r^2= 1.6E+00 + Vector 9 Occ=0.000000D+00 E=-1.507654D-01 + MO Center= -5.6D-01, 3.1D+00, 2.2D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.988852 1 N pz 8 0.782496 1 N py - 22 0.698023 5 H s 7 -0.390686 1 N px - 5 -0.378420 1 N pz 4 -0.299472 1 N py - 16 -0.254544 2 H s 20 -0.240548 4 H s - 14 0.240134 1 N dyz 18 -0.234835 3 H s + 21 -1.283186 4 H s 17 1.243369 2 H s + 7 -0.656665 1 N px 9 -0.526538 1 N pz + 3 -0.334211 1 N px 8 0.330256 1 N py + 5 -0.267991 1 N pz 20 -0.198720 4 H s + 16 0.192511 2 H s 4 0.168141 1 N py - Vector 11 Occ=0.000000E+00 E= 2.967983E-01 - MO Center= -1.7E-01, 3.1E+00, 1.7E+00, r^2= 1.6E+00 + Vector 10 Occ=0.000000D+00 E= 2.982840D-01 + MO Center= -1.6D-01, 3.1D+00, 1.7D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.926058 1 N py 7 0.811743 1 N px - 18 -0.670265 3 H s 9 -0.415840 1 N pz - 4 -0.365581 1 N py 16 0.342309 2 H s - 20 0.326479 4 H s 3 -0.320032 1 N px - 11 -0.222569 1 N dxy 5 0.163835 1 N pz + 8 0.890664 1 N py 7 0.838177 1 N px + 18 -0.656282 3 H s 9 -0.466334 1 N pz + 16 0.354764 2 H s 4 -0.349450 1 N py + 20 0.338636 4 H s 3 -0.329351 1 N px + 11 -0.216841 1 N dxy 5 0.183603 1 N pz - Vector 12 Occ=0.000000E+00 E= 2.984278E-01 - MO Center= 1.1E-02, 3.3E+00, 1.7E+00, r^2= 1.6E+00 + Vector 11 Occ=0.000000D+00 E= 2.998338D-01 + MO Center= -4.1D-03, 3.3D+00, 1.6D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -0.953198 1 N px 9 -0.763110 1 N pz - 20 -0.588425 4 H s 16 0.572549 2 H s - 8 0.491941 1 N py 3 0.370928 1 N px - 5 0.297548 1 N pz 4 -0.191331 1 N py - 10 -0.160239 1 N dxx + 9 0.906877 1 N pz 7 0.892014 1 N px + 16 -0.602768 2 H s 20 0.543938 4 H s + 8 -0.363838 1 N py 5 -0.356157 1 N pz + 3 -0.344335 1 N px 14 0.161705 1 N dyz - Vector 13 Occ=0.000000E+00 E= 5.291503E-01 - MO Center= 1.2E-01, 3.7E+00, 1.8E+00, r^2= 2.1E+00 + Vector 12 Occ=0.000000D+00 E= 3.009331D-01 + MO Center= -1.3D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.678426 3 H s 8 -1.026744 1 N py - 17 -0.851485 2 H s 7 -0.823232 1 N px - 21 -0.725184 4 H s 4 0.645072 1 N py - 18 -0.631549 3 H s 3 0.517432 1 N px - 9 0.440187 1 N pz 16 0.313955 2 H s + 8 0.856652 1 N py 9 0.776387 1 N pz + 22 0.697695 5 H s 7 -0.475941 1 N px + 4 -0.354709 1 N py 5 -0.327980 1 N pz + 20 -0.315983 4 H s 18 -0.266463 3 H s + 14 0.227422 1 N dyz 3 0.194515 1 N px - Vector 14 Occ=0.000000E+00 E= 5.304978E-01 - MO Center= -4.5E-01, 3.1E+00, 2.1E+00, r^2= 2.1E+00 + Vector 13 Occ=0.000000D+00 E= 5.161504D-01 + MO Center= 1.3D-01, 2.8D+00, 1.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.452382 4 H s 17 -1.397563 2 H s - 7 1.021236 1 N px 9 0.815177 1 N pz - 3 -0.642319 1 N px 20 -0.543327 4 H s - 16 0.524634 2 H s 5 -0.512648 1 N pz - 8 -0.469528 1 N py 4 0.295333 1 N py + 23 1.806656 5 H s 9 0.997310 1 N pz + 8 0.835729 1 N py 22 -0.738020 5 H s + 5 -0.622652 1 N pz 4 -0.521250 1 N py + 19 -0.481797 3 H s 17 -0.451975 2 H s + 21 -0.443461 4 H s 7 -0.384664 1 N px - Vector 15 Occ=0.000000E+00 E= 5.389923E-01 - MO Center= -4.4E-02, 3.0E+00, 1.6E+00, r^2= 2.2E+00 + Vector 14 Occ=0.000000D+00 E= 5.310120D-01 + MO Center= 9.6D-02, 3.7D+00, 1.8D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.602010 5 H s 9 1.015484 1 N pz - 8 0.788256 1 N py 21 -0.754594 4 H s - 17 -0.727282 2 H s 5 -0.639007 1 N pz - 19 -0.633418 3 H s 22 -0.510242 5 H s - 4 -0.496619 1 N py 7 -0.449871 1 N px + 19 1.649594 3 H s 8 -0.969007 1 N py + 7 -0.867324 1 N px 17 -0.848141 2 H s + 21 -0.788431 4 H s 18 -0.624473 3 H s + 4 0.610894 1 N py 3 0.546798 1 N px + 9 0.469905 1 N pz 16 0.314238 2 H s + + Vector 15 Occ=0.000000D+00 E= 5.323339D-01 + MO Center= -4.4D-01, 3.1D+00, 2.1D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.442548 4 H s 17 -1.406677 2 H s + 7 1.001940 1 N px 9 0.809668 1 N pz + 3 -0.632221 1 N px 20 -0.543456 4 H s + 16 0.530288 2 H s 5 -0.510904 1 N pz + 8 -0.504288 1 N py 4 0.318199 1 N py center of mass -------------- - x = -0.19083416 y = 6.09149305 z = 3.31814228 + x = 0.03743539 y = 5.62385202 z = 2.74887513 moments of inertia (a.u.) ------------------ - 9.874588655100 -0.031280106827 -0.068993844886 - -0.031280106827 9.958174862188 0.117017989434 - -0.068993844886 0.117017989434 9.996056141530 + 34.566390591174 4.840886583025 5.874919719639 + 4.840886583025 27.118633437598 -11.985933504008 + 5.874919719639 -11.985933504008 22.319661045488 Multipole analysis of the density --------------------------------- @@ -23904,32 +20982,38 @@ QM/MM of Lys monomer - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 - 1 1 0 0 -0.186680 0.952541 0.952541 -2.091761 - 1 0 1 0 6.097561 -30.457075 -30.457075 67.011712 - 1 0 0 1 3.318469 -16.588819 -16.588819 36.496107 + 1 1 0 0 -0.170371 0.923983 0.923983 -2.018337 + 1 0 1 0 6.060958 -30.384962 -30.384962 66.830883 + 1 0 0 1 3.275306 -16.506643 -16.506643 36.288591 - 2 2 0 0 -3.202789 -4.300618 -4.300618 5.398447 - 2 1 1 0 -1.124237 5.793843 5.793843 -12.711923 - 2 1 0 1 -0.583571 3.144033 3.144033 -6.871638 - 2 0 2 0 33.897501 -189.626920 -189.626920 413.151340 - 2 0 1 1 20.174744 -101.021239 -101.021239 222.217223 - 2 0 0 2 7.712596 -59.127685 -59.127685 125.967966 + 2 2 0 0 -3.231730 -4.318340 -4.318340 5.404949 + 2 1 1 0 -1.046481 5.623295 5.623295 -12.293070 + 2 1 0 1 -0.556717 3.054718 3.054718 -6.666153 + 2 0 2 0 33.473818 -188.804024 -188.804024 411.081867 + 2 0 1 1 19.861442 -100.324212 -100.324212 220.509866 + 2 0 0 2 7.475100 -58.654242 -58.654242 124.783585 Parallel integral file used 1 records with 0 large values + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -56.401952 (-.148083E+06 kjoule/mol) - quantum energy adjusted -0.401952 (-.105533E+04 kjoule/mol) - classical energy 0.059393 (0.155935E+03 kjoule/mol) - total qmmm energy -0.342560 (-.899390E+03 kjoule/mol) + quantum energy -56.403058851 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403058851 (-.105823E+04 kjoule/mol) + classical energy 0.059379165 (0.155900E+03 kjoule/mol) + total qmmm energy -0.343679687 (-.902331E+03 kjoule/mol) ------------------------------------------------------------------------ + in mm_write_restart + out mm_write_restart Line search: - step= 1.00 grad=-3.5E-07 hess= 2.2E-07 energy= -0.342560 mode=accept - new step= 1.00 predicted energy= -0.342560 + step= 1.00 grad=-5.0D-06 hess= 3.1D-06 energy= -0.343680 mode=accept + new step= 1.00 predicted energy= -0.343680 -------- Step 18 @@ -23943,10 +21027,10 @@ QM/MM of Lys monomer No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.10155425 3.22307363 1.75615083 - 2 H 1.0000 0.09237830 2.77330565 2.65440017 - 3 H 1.0000 0.41888728 4.10355795 1.69056059 - 4 H 1.0000 -1.10323787 3.40499312 1.65745163 + 1 N 7.0000 -0.09953994 3.21757627 1.75000884 + 2 H 1.0000 0.09316109 2.76466471 2.64627686 + 3 H 1.0000 0.42294243 4.09624603 1.68421779 + 4 H 1.0000 -1.10053961 3.39917998 1.64818369 Atomic Mass ----------- @@ -23955,90 +21039,50 @@ QM/MM of Lys monomer H 1.007825 - Effective nuclear repulsion energy (a.u.) 11.8031899204 + Effective nuclear repulsion energy (a.u.) 11.8082029081 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -2.4620333140 62.0649738909 34.5734216850 + -2.4211464779 61.9511225137 34.4473241663 - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in mm_get_solute_force_quant - in mm_get_solute_force_gen - out mm_get_solute_force_gen - out mm_get_solute_force_quant - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.48928748 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.102 3.223 1.756 7.00 -ATOM 2 H 0.092 2.773 2.654 1.00 -ATOM 3 H 0.419 4.104 1.691 1.00 -ATOM 4 H -1.103 3.405 1.657 1.00 -ATOM 5 H_L 0.196 2.618 1.017 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "full_geometry" - -------------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.10155425 3.22307363 1.75615083 - 2 H 1.0000 0.09237830 2.77330565 2.65440017 - 3 H 1.0000 0.41888728 4.10355795 1.69056059 - 4 H 1.0000 -1.10323787 3.40499312 1.65745163 - 5 H_L 1.0000 0.19593986 2.61770117 1.01744132 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - H_L 1.007825 - - - Effective nuclear repulsion energy (a.u.) 16.4698099677 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -2.0917606727 67.0117118201 36.4961069845 + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 4 5 + i_ig 19 20 + 21 22 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 NWChem DFT Module ----------------- @@ -24050,7 +21094,7 @@ ATOM 5 H_L 0.196 2.618 1.017 1.00 The DFT is already converged - Total DFT energy = -56.401952109644 + Total DFT energy = -56.403058851384 @@ -24071,112 +21115,73 @@ ATOM 5 H_L 0.196 2.618 1.017 1.00 atom coordinates gradient x y z x y z - 1 N -0.191910 6.090726 3.318644 0.003299 -0.012440 -0.012381 - 2 H 0.174570 5.240788 5.016089 -0.001285 0.004824 -0.012263 - 3 H 0.791582 7.754600 3.194696 -0.005250 -0.010679 -0.000405 - 4 H -2.084817 6.434504 3.132129 0.013139 -0.002708 -0.000266 - 5 H_L 0.370273 4.946738 1.922685 -0.009904 0.021003 0.025316 + 1 N -0.188103 6.080337 3.307037 -0.008847 0.012508 0.018086 + 2 H 0.176049 5.224459 5.000738 -0.001471 0.005226 -0.012429 + 3 H 0.799245 7.740783 3.182710 -0.005569 -0.010782 -0.000149 + 4 H -2.079718 6.423519 3.114616 0.013356 -0.002580 0.000061 + 5 H_L 0.402809 4.879760 1.841267 0.002531 -0.004372 -0.005569 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.19 | + | CPU | 0.00 | 0.11 | ---------------------------------------- - | WALL | 0.00 | 0.19 | + | WALL | 0.00 | 0.11 | ---------------------------------------- - in qmmm_link_forces - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - forces on link bond 1 5 - -0.010113137 0.0208584997 0.0253500264 + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system + in mm_get_solute_force + out mm_get_solute_force ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -56.401952 (-.148083E+06 kjoule/mol) - quantum energy adjusted -0.401952 (-.105533E+04 kjoule/mol) - classical energy 0.059393 (0.155935E+03 kjoule/mol) - total qmmm energy -0.342560 (-.899390E+03 kjoule/mol) + quantum energy -56.403058851 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403058851 (-.105823E+04 kjoule/mol) + classical energy 0.059379165 (0.155900E+03 kjoule/mol) + total qmmm energy -0.343679687 (-.902331E+03 kjoule/mol) ------------------------------------------------------------------------ + in mm_write_restart + out mm_write_restart Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 18 -0.34255953 -1.3E-07 0.00012 0.00007 0.00270 0.00493 276.0 +@ 18 -0.34367969 -2.0D-06 0.00031 0.00015 0.00608 0.01673 98.1 ok ok - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.10168537 3.22300284 1.75611704 - 2 H 1.0000 0.09212513 2.77332634 2.65441312 - 3 H 1.0000 0.41871150 4.10342290 1.69062668 - 4 H 1.0000 -1.10333485 3.40480299 1.65721346 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 11.8037316905 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -2.4647617383 62.0634620377 34.5726740032 - - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces + in task_qmmm_energy + in task_qmmm_energy_sp + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.4892587 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.102 3.223 1.756 7.00 -ATOM 2 H 0.092 2.773 2.654 1.00 -ATOM 3 H 0.419 4.103 1.691 1.00 -ATOM 4 H -1.103 3.405 1.657 1.00 -ATOM 5 H_L 0.196 2.618 1.017 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished + qmmm_energy_gradient doing energy + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + number of active qm atoms 0 + NWChem DFT Module ----------------- @@ -24200,9 +21205,9 @@ ATOM 5 H_L 0.196 2.618 1.017 1.00 Maximum number of iterations: 100 AO basis - number of functions: 23 number of shells: 14 - Convergence on energy requested: 1.00E-06 - Convergence on density requested: 1.00E-05 - Convergence on gradient requested: 5.00E-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -24228,7 +21233,7 @@ ATOM 5 H_L 0.196 2.618 1.017 1.00 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -24240,199 +21245,206 @@ ATOM 5 H_L 0.196 2.618 1.017 1.00 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00E-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-08 - Spatial weight screening/radius(au): 1.51E+01 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : QM/MM of Lys monomer - Time prior to 1st pass: 262.3 + Time after variat. SCF: 78.3 + Time prior to 1st pass: 78.3 - #quartets = 5.565E+03 #integrals = 3.621E+04 #direct = 0.0% #cached =100.0% + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% Integral file = ./lys.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 35196 + Max. records in memory = 3 Max. records in file = ****** No. of bits per label = 8 No. of bits per value = 64 Grid_pts file = ./lys.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 37 Max. recs in file = 187705 + Max. records in memory = 37 Max. recs in file = 47641576 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.10 32097731 - Stack Space remaining (MW): 32.76 32763015 + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.4019487630 -7.29E+01 8.63E-06 4.40E-08 264.2 - d= 0,ls=0.0,diis 2 -56.4019487695 -6.52E-09 4.03E-06 2.15E-08 264.8 + d= 0,ls=0.0,diis 1 -56.4030739980 -7.27D+01 5.20D-05 1.66D-06 78.9 + d= 0,ls=0.0,diis 2 -56.4030743220 -3.24D-07 2.07D-05 3.85D-07 79.1 + d= 0,ls=0.0,diis 3 -56.4030743278 -5.77D-09 1.01D-05 3.32D-07 79.3 + d= 0,ls=0.0,diis 4 -56.4030743606 -3.29D-08 7.40D-07 9.86D-10 79.4 - Total DFT energy = -56.401948769508 - One electron energy = -105.066216868625 - Coulomb energy = 39.812259740167 - Exchange-Corr. energy = -7.618367641912 - Nuclear repulsion energy = 16.470376000862 + Total DFT energy = -56.403074360639 + One electron energy = -104.733527717209 + Coulomb energy = 39.655620745297 + Exchange-Corr. energy = -7.599369663176 + Nuclear repulsion energy = 16.274202274449 - Numeric. integr. density = 10.000000064931 + Numeric. integr. density = 9.999999549918 - Total iterative time = 2.4s + Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 2 Occ=2.000000E+00 E=-1.165290E+00 - MO Center= -9.7E-02, 3.2E+00, 1.7E+00, r^2= 7.0E-01 + Vector 1 Occ=2.000000D+00 E=-1.424162D+01 + MO Center= -9.9D-02, 3.2D+00, 1.7D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.452331 1 N s 2 -0.433886 1 N s - 1 0.208413 1 N s + 1 -0.989768 1 N s - Vector 3 Occ=2.000000E+00 E=-7.773781E-01 - MO Center= -6.7E-02, 3.1E+00, 1.6E+00, r^2= 8.6E-01 + Vector 2 Occ=2.000000D+00 E=-1.157996D+00 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.378681 1 N pz 4 0.310224 1 N py - 22 -0.272035 5 H s 9 0.218226 1 N pz - 3 -0.212300 1 N px 8 0.178816 1 N py + 6 -0.458796 1 N s 2 -0.433257 1 N s + 1 0.208366 1 N s - Vector 4 Occ=2.000000E+00 E=-7.762205E-01 - MO Center= -2.3E-01, 3.2E+00, 1.9E+00, r^2= 8.8E-01 + Vector 3 Occ=2.000000D+00 E=-7.741141D-01 + MO Center= -2.4D-01, 3.2D+00, 1.9D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.373480 1 N px 5 0.341617 1 N pz - 16 0.226136 2 H s 7 0.218993 1 N px - 20 -0.218599 4 H s 9 0.199906 1 N pz - 4 -0.160638 1 N py + 3 -0.390854 1 N px 5 -0.303770 1 N pz + 20 0.229004 4 H s 7 -0.228667 1 N px + 16 -0.217584 2 H s 4 0.190550 1 N py + 9 -0.177661 1 N pz - Vector 5 Occ=2.000000E+00 E=-7.744511E-01 - MO Center= -1.3E-02, 3.4E+00, 1.8E+00, r^2= 8.7E-01 + Vector 4 Occ=2.000000D+00 E=-7.723611D-01 + MO Center= -2.4D-02, 3.4D+00, 1.8D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.401300 1 N py 3 0.312657 1 N px - 18 0.263379 3 H s 8 0.235219 1 N py - 7 0.183504 1 N px 5 -0.153062 1 N pz + 4 0.369916 1 N py 3 0.328941 1 N px + 18 0.255324 3 H s 8 0.216562 1 N py + 7 0.192640 1 N px 5 -0.191189 1 N pz - Vector 6 Occ=0.000000E+00 E=-2.261947E-01 - MO Center= -1.1E-01, 3.3E+00, 1.8E+00, r^2= 3.1E+00 + Vector 5 Occ=2.000000D+00 E=-7.649455D-01 + MO Center= -2.2D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -1.693432 1 N s 19 0.708846 3 H s - 17 0.704232 2 H s 21 0.703407 4 H s - 23 0.620360 5 H s 2 -0.308413 1 N s + 5 0.389685 1 N pz 4 0.328337 1 N py + 22 -0.272159 5 H s 9 0.232043 1 N pz + 8 0.195470 1 N py - Vector 7 Occ=0.000000E+00 E=-1.541482E-01 - MO Center= 1.7E-01, 3.8E+00, 1.9E+00, r^2= 2.4E+00 + Vector 6 Occ=0.000000D+00 E=-2.298421D-01 + MO Center= -6.3D-02, 3.2D+00, 1.7D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.457602 3 H s 17 0.773093 2 H s - 8 0.658640 1 N py 21 0.653661 4 H s - 7 0.534163 1 N px 4 0.337114 1 N py - 9 -0.295103 1 N pz 3 0.273200 1 N px - 18 -0.231741 3 H s 5 -0.150826 1 N pz + 6 -1.659561 1 N s 23 0.752406 5 H s + 19 0.651292 3 H s 17 0.647864 2 H s + 21 0.647707 4 H s 2 -0.309415 1 N s - Vector 8 Occ=0.000000E+00 E=-1.528331E-01 - MO Center= -5.7E-01, 3.1E+00, 2.2E+00, r^2= 2.4E+00 + Vector 7 Occ=0.000000D+00 E=-1.628158D-01 + MO Center= 1.1D-01, 2.8D+00, 1.3D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.289478 4 H s 17 1.228639 2 H s - 7 -0.666077 1 N px 9 -0.527897 1 N pz - 3 -0.339401 1 N px 8 0.303695 1 N py - 5 -0.269011 1 N pz 20 -0.201814 4 H s - 16 0.192439 2 H s 4 0.154770 1 N py + 23 1.417826 5 H s 9 0.636829 1 N pz + 19 -0.583731 3 H s 8 0.540390 1 N py + 17 -0.539092 2 H s 21 -0.525562 4 H s + 5 0.337273 1 N pz 4 0.286407 1 N py + 22 0.249574 5 H s 7 -0.238953 1 N px - Vector 9 Occ=0.000000E+00 E=-1.457049E-01 - MO Center= 1.3E-01, 2.7E+00, 1.2E+00, r^2= 2.2E+00 + Vector 8 Occ=0.000000D+00 E=-1.521338D-01 + MO Center= 1.5D-01, 3.8D+00, 1.9D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.639482 5 H s 9 0.677672 1 N pz - 8 0.538735 1 N py 21 -0.512695 4 H s - 17 -0.491154 2 H s 19 -0.438115 3 H s - 5 0.337352 1 N pz 7 -0.291926 1 N px - 4 0.268449 1 N py 22 0.236779 5 H s + 19 1.435226 3 H s 17 -0.792230 2 H s + 21 -0.690329 4 H s 8 -0.629070 1 N py + 7 -0.554261 1 N px 9 0.325765 1 N pz + 4 -0.321668 1 N py 3 -0.283201 1 N px + 18 0.225617 3 H s 5 0.166363 1 N pz - Vector 10 Occ=0.000000E+00 E= 2.895479E-01 - MO Center= -1.6E-01, 3.4E+00, 1.9E+00, r^2= 1.6E+00 + Vector 9 Occ=0.000000D+00 E=-1.508486D-01 + MO Center= -5.8D-01, 3.1D+00, 2.2D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.986097 1 N pz 8 0.784521 1 N py - 22 0.698056 5 H s 7 -0.393568 1 N px - 5 -0.377300 1 N pz 4 -0.300275 1 N py - 16 -0.252469 2 H s 20 -0.242369 4 H s - 14 0.239685 1 N dyz 18 -0.235125 3 H s + 21 1.295324 4 H s 17 -1.228703 2 H s + 7 0.667164 1 N px 9 0.520346 1 N pz + 3 0.339671 1 N px 8 -0.318308 1 N py + 5 0.264940 1 N pz 20 0.200710 4 H s + 16 -0.190355 2 H s 4 -0.162099 1 N py - Vector 11 Occ=0.000000E+00 E= 2.967785E-01 - MO Center= -1.7E-01, 3.1E+00, 1.7E+00, r^2= 1.6E+00 + Vector 10 Occ=0.000000D+00 E= 2.983216D-01 + MO Center= -1.6D-01, 3.1D+00, 1.7D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.930561 1 N py 7 0.802641 1 N px - 18 -0.670046 3 H s 9 -0.423683 1 N pz - 4 -0.367293 1 N py 16 0.348066 2 H s - 20 0.320787 4 H s 3 -0.316410 1 N px - 11 -0.222123 1 N dxy 5 0.166905 1 N pz + 8 -0.898720 1 N py 7 -0.824972 1 N px + 18 0.657025 3 H s 9 0.472907 1 N pz + 16 -0.360594 2 H s 4 0.352894 1 N py + 20 -0.331206 4 H s 3 0.324297 1 N px + 11 0.216784 1 N dxy 5 -0.186227 1 N pz - Vector 12 Occ=0.000000E+00 E= 2.984205E-01 - MO Center= 1.3E-02, 3.3E+00, 1.7E+00, r^2= 1.6E+00 + Vector 11 Occ=0.000000D+00 E= 2.999870D-01 + MO Center= 5.1D-04, 3.3D+00, 1.6D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.959792 1 N px 9 0.762580 1 N pz - 20 0.590794 4 H s 16 -0.570013 2 H s - 8 -0.479895 1 N py 3 -0.373510 1 N px - 5 -0.297238 1 N pz 4 0.186677 1 N py - 10 0.160443 1 N dxx + 7 -0.909824 1 N px 9 -0.888312 1 N pz + 16 0.596526 2 H s 20 -0.552760 4 H s + 8 0.366968 1 N py 3 0.351501 1 N px + 5 0.348556 1 N pz 14 -0.157166 1 N dyz - Vector 13 Occ=0.000000E+00 E= 5.291955E-01 - MO Center= 1.2E-01, 3.7E+00, 1.8E+00, r^2= 2.1E+00 + Vector 12 Occ=0.000000D+00 E= 3.009181D-01 + MO Center= -1.4D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.677132 3 H s 8 -1.028500 1 N py - 17 -0.860223 2 H s 7 -0.818132 1 N px - 21 -0.718235 4 H s 4 0.646200 1 N py - 18 -0.630832 3 H s 3 0.514237 1 N px - 9 0.445682 1 N pz 16 0.317419 2 H s + 8 -0.845962 1 N py 9 -0.793527 1 N pz + 22 -0.699353 5 H s 7 0.465033 1 N px + 4 0.350707 1 N py 5 0.334716 1 N pz + 20 0.308816 4 H s 18 0.263857 3 H s + 14 -0.230514 1 N dyz 3 -0.190400 1 N px - Vector 14 Occ=0.000000E+00 E= 5.305189E-01 - MO Center= -4.5E-01, 3.1E+00, 2.1E+00, r^2= 2.1E+00 + Vector 13 Occ=0.000000D+00 E= 5.161755D-01 + MO Center= 1.3D-01, 2.8D+00, 1.2D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.456774 4 H s 17 -1.392493 2 H s - 7 1.025928 1 N px 9 0.812339 1 N pz - 3 -0.645279 1 N px 20 -0.544936 4 H s - 16 0.522750 2 H s 5 -0.510868 1 N pz - 8 -0.464256 1 N py 4 0.292021 1 N py + 23 -1.806314 5 H s 9 -0.997366 1 N pz + 8 -0.836110 1 N py 22 0.737501 5 H s + 5 0.622756 1 N pz 4 0.521507 1 N py + 19 0.482138 3 H s 17 0.453019 2 H s + 21 0.444418 4 H s 7 0.384299 1 N px - Vector 15 Occ=0.000000E+00 E= 5.390087E-01 - MO Center= -4.3E-02, 3.0E+00, 1.6E+00, r^2= 2.2E+00 + Vector 14 Occ=0.000000D+00 E= 5.308979D-01 + MO Center= 1.1D-01, 3.7D+00, 1.8D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.602569 5 H s 9 1.015454 1 N pz - 8 0.789275 1 N py 21 -0.752720 4 H s - 17 -0.726806 2 H s 5 -0.638998 1 N pz - 19 -0.635228 3 H s 22 -0.510610 5 H s - 4 -0.497281 1 N py 7 -0.448567 1 N px + 19 -1.647819 3 H s 8 0.978597 1 N py + 17 0.875772 2 H s 7 0.846886 1 N px + 21 0.760980 4 H s 18 0.623325 3 H s + 4 -0.616903 1 N py 3 -0.533882 1 N px + 9 -0.486870 1 N pz 16 -0.325157 2 H s + + Vector 15 Occ=0.000000D+00 E= 5.321970D-01 + MO Center= -4.5D-01, 3.1D+00, 2.1D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.456758 4 H s 17 -1.390192 2 H s + 7 1.019367 1 N px 9 0.799894 1 N pz + 3 -0.643173 1 N px 20 -0.548580 4 H s + 16 0.524521 2 H s 5 -0.504696 1 N pz + 8 -0.484364 1 N py 4 0.305602 1 N py center of mass -------------- - x = -0.19108605 y = 6.09135333 z = 3.31807321 + x = 0.03824716 y = 5.62436219 z = 2.74865461 moments of inertia (a.u.) ------------------ - 9.873928681889 -0.031566358450 -0.069313909440 - -0.031566358450 9.958147803778 0.116671145770 - -0.069313909440 0.116671145770 9.994657835860 + 34.572095246143 4.836283356828 5.864297584965 + 4.836283356828 27.112582845285 -11.987937206052 + 5.864297584965 -11.987937206052 22.323810297221 Multipole analysis of the density --------------------------------- @@ -24441,32 +21453,38 @@ QM/MM of Lys monomer - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 - 1 1 0 0 -0.186944 0.953808 0.953808 -2.094560 - 1 0 1 0 6.097379 -30.456377 -30.456377 67.010134 - 1 0 0 1 3.318371 -16.588470 -16.588470 36.495311 + 1 1 0 0 -0.169100 0.918351 0.918351 -2.005803 + 1 0 1 0 6.061766 -30.388482 -30.388482 66.838730 + 1 0 0 1 3.275005 -16.505089 -16.505089 36.285183 - 2 2 0 0 -3.202842 -4.300987 -4.300987 5.399133 - 2 1 1 0 -1.125643 5.801373 5.801373 -12.728390 - 2 1 0 1 -0.584255 3.148100 3.148100 -6.880455 - 2 0 2 0 33.894796 -189.618156 -189.618156 413.131107 - 2 0 1 1 20.173726 -101.016879 -101.016879 222.207485 - 2 0 0 2 7.712189 -59.125425 -59.125425 125.963039 + 2 2 0 0 -3.231320 -4.317148 -4.317148 5.402976 + 2 1 1 0 -1.038920 5.589683 5.589683 -12.218285 + 2 1 0 1 -0.551565 3.035440 3.035440 -6.622445 + 2 0 2 0 33.482816 -188.847071 -188.847071 411.176958 + 2 0 1 1 19.861642 -100.326092 -100.326092 220.513826 + 2 0 0 2 7.473663 -58.644759 -58.644759 124.763181 Parallel integral file used 1 records with 0 large values + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -56.401949 (-.148083E+06 kjoule/mol) - quantum energy adjusted -0.401949 (-.105532E+04 kjoule/mol) - classical energy 0.059389 (0.155926E+03 kjoule/mol) - total qmmm energy -0.342560 (-.899390E+03 kjoule/mol) + quantum energy -56.403074361 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403074361 (-.105827E+04 kjoule/mol) + classical energy 0.059394329 (0.155940E+03 kjoule/mol) + total qmmm energy -0.343680032 (-.902332E+03 kjoule/mol) ------------------------------------------------------------------------ + in mm_write_restart + out mm_write_restart Line search: - step= 1.00 grad=-1.3E-07 hess= 5.6E-09 energy= -0.342560 mode=accept - new step= 1.00 predicted energy= -0.342560 + step= 1.00 grad=-5.7D-07 hess= 2.3D-07 energy= -0.343680 mode=accept + new step= 1.00 predicted energy= -0.343680 -------- Step 19 @@ -24480,10 +21498,10 @@ QM/MM of Lys monomer No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.10168537 3.22300284 1.75611704 - 2 H 1.0000 0.09212513 2.77332634 2.65441312 - 3 H 1.0000 0.41871150 4.10342290 1.69062668 - 4 H 1.0000 -1.10333485 3.40480299 1.65721346 + 1 N 7.0000 -0.09896992 3.21793610 1.74985418 + 2 H 1.0000 0.09503849 2.76569597 2.64651976 + 3 H 1.0000 0.42331508 4.09681224 1.68290075 + 4 H 1.0000 -1.10031243 3.39911156 1.64858171 Atomic Mass ----------- @@ -24492,90 +21510,50 @@ QM/MM of Lys monomer H 1.007825 - Effective nuclear repulsion energy (a.u.) 11.8037316905 + Effective nuclear repulsion energy (a.u.) 11.8056482416 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -2.4647617383 62.0634620377 34.5726740032 + -2.4089250205 61.9587719593 34.4440006431 - in mm_set_solute_coord_quant - in mm_set_solute_coord_gen - out mm_set_solute_coord_gen - out mm_set_solute_coord_quant - in mm_task_sp - in qmmm_forces + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main exiting out of qmmm_forces since interface is set qm - out mm_task_sp - in mm_get_solute_force_quant - in mm_get_solute_force_gen - out mm_get_solute_force_gen - out mm_get_solute_force_quant - in qmmm_create_full_geom - in mm_prune_bqzone - out mm_prune_bqzone - in mm_get_tot_nbqs - in mm_get_solute_tot_na_gen - in mm_get_solute_na_gen - out mm_get_solute_na_gen - out mm_get_solute_tot_na_gen - out mm_get_tot_nbqs - in mm_get_tot_nbqw - in mm_get_nbqw - out mm_get_nbqw - out mm_get_tot_nbqw - Total number of Bq charges 0 - Number of solute Bq charges 0 - Number of solvent Bq charges 0 - in qmmm_adjust_link_coord - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - link-bond distance 1.4892587 - QMMM geometry with Bq charges - ----------------------------- -#### idname x y z charge -ATOM 1 N -0.102 3.223 1.756 7.00 -ATOM 2 H 0.092 2.773 2.654 1.00 -ATOM 3 H 0.419 4.103 1.691 1.00 -ATOM 4 H -1.103 3.405 1.657 1.00 -ATOM 5 H_L 0.196 2.618 1.017 1.00 - qmmm_create_full_geom : full geometry is stored in rtdb - qmmm_create_full_geom finished - Current QM/MM geometry - ---------------------- - - - Geometry "geometry" -> "full_geometry" - -------------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.10168537 3.22300284 1.75611704 - 2 H 1.0000 0.09212513 2.77332634 2.65441312 - 3 H 1.0000 0.41871150 4.10342290 1.69062668 - 4 H 1.0000 -1.10333485 3.40480299 1.65721346 - 5 H_L 1.0000 0.19590253 2.61766621 1.01741594 - - Atomic Mass - ----------- - - N 14.003070 - H 1.007825 - H_L 1.007825 - - - Effective nuclear repulsion energy (a.u.) 16.4703760009 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -2.0945596395 67.0101339105 36.4953113471 + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 4 5 + i_ig 19 20 + 21 22 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 NWChem DFT Module ----------------- @@ -24587,7 +21565,7 @@ ATOM 5 H_L 0.196 2.618 1.017 1.00 The DFT is already converged - Total DFT energy = -56.401948769508 + Total DFT energy = -56.403074360639 @@ -24608,39 +21586,514 @@ ATOM 5 H_L 0.196 2.618 1.017 1.00 atom coordinates gradient x y z x y z - 1 N -0.192157 6.090592 3.318580 0.003312 -0.012385 -0.012368 - 2 H 0.174091 5.240827 5.016113 -0.001285 0.004844 -0.012273 - 3 H 0.791250 7.754345 3.194821 -0.005277 -0.010743 -0.000395 - 4 H -2.085001 6.434145 3.131679 0.013169 -0.002724 -0.000269 - 5 H_L 0.370202 4.946672 1.922637 -0.009919 0.021008 0.025305 + 1 N -0.187026 6.081017 3.306745 -0.008821 0.012453 0.017911 + 2 H 0.179597 5.226408 5.001197 -0.001402 0.005117 -0.012205 + 3 H 0.799950 7.741853 3.180221 -0.005480 -0.010693 -0.000147 + 4 H -2.079289 6.423389 3.115368 0.013183 -0.002545 -0.000001 + 5 H_L 0.403122 4.879958 1.841182 0.002519 -0.004332 -0.005558 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.19 | + | CPU | 0.00 | 0.11 | ---------------------------------------- - | WALL | 0.00 | 0.19 | + | WALL | 0.00 | 0.11 | ---------------------------------------- - in qmmm_link_forces - in mm_get_solute_coord_quant - in mm_get_solute_coord_gen - out mm_get_solute_coord_gen - out mm_get_solute_coord_quant - forces on link bond 1 5 - -0.0101201563 0.020859392 0.0253460498 + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system + in mm_get_solute_force + out mm_get_solute_force ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -56.401949 (-.148083E+06 kjoule/mol) - quantum energy adjusted -0.401949 (-.105532E+04 kjoule/mol) - classical energy 0.059389 (0.155926E+03 kjoule/mol) - total qmmm energy -0.342560 (-.899390E+03 kjoule/mol) + quantum energy -56.403074361 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403074361 (-.105827E+04 kjoule/mol) + classical energy 0.059394329 (0.155940E+03 kjoule/mol) + total qmmm energy -0.343680032 (-.902332E+03 kjoule/mol) ------------------------------------------------------------------------ + in mm_write_restart + out mm_write_restart Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 19 -0.34255965 -1.2E-07 0.00011 0.00005 0.00027 0.00048 280.4 +@ 19 -0.34368003 -3.4D-07 0.00012 0.00006 0.00150 0.00355 100.4 + ok ok + + in task_qmmm_energy + in task_qmmm_energy_sp + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main + exiting out of qmmm_forces since interface is set qm + qmmm_energy_gradient doing energy + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + number of active qm atoms 0 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 5.0 434 + H 0.35 45 6.0 434 + H_L 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 80.1 + Time prior to 1st pass: 80.1 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47641546 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.4030800518 -7.27D+01 1.25D-05 9.19D-08 80.7 + d= 0,ls=0.0,diis 2 -56.4030800640 -1.22D-08 6.05D-06 5.15D-08 80.9 + + + Total DFT energy = -56.403080063999 + One electron energy = -104.731593444856 + Coulomb energy = 39.654439964173 + Exchange-Corr. energy = -7.599229552289 + Nuclear repulsion energy = 16.273302968972 + + Numeric. integr. density = 9.999999617763 + + Total iterative time = 0.7s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.424166D+01 + MO Center= -9.9D-02, 3.2D+00, 1.7D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.989768 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.157974D+00 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.458827 1 N s 2 0.433261 1 N s + 1 -0.208366 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.740908D-01 + MO Center= -2.4D-01, 3.2D+00, 1.9D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 -0.392875 1 N px 5 -0.303292 1 N pz + 7 -0.229855 1 N px 20 0.229670 4 H s + 16 -0.216788 2 H s 4 0.187115 1 N py + 9 -0.177402 1 N pz + + Vector 4 Occ=2.000000D+00 E=-7.723461D-01 + MO Center= -2.2D-02, 3.4D+00, 1.8D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -0.370808 1 N py 3 -0.326322 1 N px + 18 -0.255128 3 H s 8 -0.217089 1 N py + 5 0.193924 1 N pz 7 -0.191112 1 N px + + Vector 5 Occ=2.000000D+00 E=-7.649357D-01 + MO Center= -2.2D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.388698 1 N pz 4 -0.329317 1 N py + 22 0.272150 5 H s 9 -0.231462 1 N pz + 8 -0.196040 1 N py + + Vector 6 Occ=0.000000D+00 E=-2.298597D-01 + MO Center= -6.3D-02, 3.2D+00, 1.7D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.659452 1 N s 23 -0.752062 5 H s + 19 -0.651306 3 H s 17 -0.648089 2 H s + 21 -0.647710 4 H s 2 0.309433 1 N s + + Vector 7 Occ=0.000000D+00 E=-1.628228D-01 + MO Center= 1.1D-01, 2.8D+00, 1.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.418024 5 H s 9 0.636454 1 N pz + 19 -0.583760 3 H s 8 0.540725 1 N py + 17 -0.538205 2 H s 21 -0.525688 4 H s + 5 0.337103 1 N pz 4 0.286594 1 N py + 22 0.249593 5 H s 7 -0.239100 1 N px + + Vector 8 Occ=0.000000D+00 E=-1.521642D-01 + MO Center= 1.6D-01, 3.8D+00, 1.9D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.434401 3 H s 17 0.803282 2 H s + 21 0.678500 4 H s 8 0.631726 1 N py + 7 0.548107 1 N px 9 -0.330755 1 N pz + 4 0.323067 1 N py 3 0.280103 1 N px + 18 -0.225532 3 H s 5 -0.168937 1 N pz + + Vector 9 Occ=0.000000D+00 E=-1.508869D-01 + MO Center= -5.8D-01, 3.1D+00, 2.2D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.301258 4 H s 17 1.221305 2 H s + 7 -0.672074 1 N px 9 -0.517594 1 N pz + 3 -0.342225 1 N px 8 0.312103 1 N py + 5 -0.263586 1 N pz 20 -0.201685 4 H s + 16 0.189278 2 H s 4 0.158951 1 N py + + Vector 10 Occ=0.000000D+00 E= 2.983518D-01 + MO Center= -1.6D-01, 3.1D+00, 1.7D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.905259 1 N py 7 -0.818729 1 N px + 18 0.658497 3 H s 9 0.471150 1 N pz + 16 -0.361723 2 H s 4 0.355646 1 N py + 20 -0.327306 4 H s 3 0.321806 1 N px + 11 0.217237 1 N dxy 5 -0.185417 1 N pz + + Vector 11 Occ=0.000000D+00 E= 3.000210D-01 + MO Center= 6.1D-03, 3.3D+00, 1.6D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.928750 1 N px 9 0.858077 1 N pz + 16 -0.589426 2 H s 20 0.564505 4 H s + 8 -0.392722 1 N py 3 -0.359269 1 N px + 5 -0.335885 1 N pz 10 0.151949 1 N dxx + 4 0.150011 1 N py + + Vector 12 Occ=0.000000D+00 E= 3.009053D-01 + MO Center= -1.4D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.827291 1 N pz 8 -0.826790 1 N py + 22 -0.702320 5 H s 7 0.437743 1 N px + 5 0.347916 1 N pz 4 0.343427 1 N py + 20 0.291200 4 H s 18 0.261402 3 H s + 14 -0.236375 1 N dyz 3 -0.179932 1 N px + + Vector 13 Occ=0.000000D+00 E= 5.161753D-01 + MO Center= 1.3D-01, 2.8D+00, 1.2D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.806195 5 H s 9 -0.997049 1 N pz + 8 -0.836517 1 N py 22 0.737327 5 H s + 5 0.622578 1 N pz 4 0.521765 1 N py + 19 0.482611 3 H s 17 0.452905 2 H s + 21 0.444876 4 H s 7 0.384414 1 N px + + Vector 14 Occ=0.000000D+00 E= 5.308507D-01 + MO Center= 1.1D-01, 3.7D+00, 1.8D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.646743 3 H s 8 0.983377 1 N py + 17 0.890347 2 H s 7 0.836196 1 N px + 21 0.745998 4 H s 18 0.622848 3 H s + 4 -0.619899 1 N py 3 -0.527128 1 N px + 9 -0.495566 1 N pz 16 -0.330763 2 H s + + Vector 15 Occ=0.000000D+00 E= 5.321392D-01 + MO Center= -4.6D-01, 3.1D+00, 2.1D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.464124 4 H s 17 -1.381326 2 H s + 7 1.028059 1 N px 9 0.795084 1 N pz + 3 -0.648636 1 N px 20 -0.551160 4 H s + 16 0.521425 2 H s 5 -0.501640 1 N pz + 8 -0.473686 1 N py 4 0.298853 1 N py + + + center of mass + -------------- + x = 0.03831389 y = 5.62445790 z = 2.74857126 + + moments of inertia (a.u.) + ------------------ + 34.572971539146 4.835493053964 5.862988255784 + 4.835493053964 27.112393173609 -11.987753424772 + 5.862988255784 -11.987753424772 22.325189391150 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.169020 0.917900 0.917900 -2.004821 + 1 0 1 0 6.061925 -30.389145 -30.389145 66.840216 + 1 0 0 1 3.274874 -16.504501 -16.504501 36.283875 + + 2 2 0 0 -3.231087 -4.317183 -4.317183 5.403280 + 2 1 1 0 -1.038115 5.586916 5.586916 -12.211947 + 2 1 0 1 -0.551106 3.033762 3.033762 -6.618631 + 2 0 2 0 33.484458 -188.855112 -188.855112 411.194681 + 2 0 1 1 19.861144 -100.324596 -100.324596 220.510336 + 2 0 0 2 7.473435 -58.641213 -58.641213 124.755861 + + + Parallel integral file used 1 records with 0 large values + + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.403080064 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403080064 (-.105829E+04 kjoule/mol) + classical energy 0.059399912 (0.155954E+03 kjoule/mol) + total qmmm energy -0.343680152 (-.902332E+03 kjoule/mol) +------------------------------------------------------------------------ + + in mm_write_restart + out mm_write_restart + Line search: + step= 1.00 grad=-1.5D-07 hess= 3.0D-08 energy= -0.343680 mode=accept + new step= 1.00 predicted energy= -0.343680 + + -------- + Step 20 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 N 7.0000 -0.09892051 3.21800292 1.74979672 + 2 H 1.0000 0.09518074 2.76596919 2.64667588 + 3 H 1.0000 0.42336687 4.09693169 1.68258535 + 4 H 1.0000 -1.10034724 3.39901775 1.64846806 + + Atomic Mass + ----------- + + N 14.003070 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 11.8047285156 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -2.4079705543 61.9602205857 34.4427248110 + + inqmmm_geom_push_active + in mm_set_solute_coord + out mm_set_solute_coord + in mm_get_solvent_geom + out mm_get_solvent_geom + outqmmm_geom_push_active + in qmmm_main + exiting out of qmmm_forces since interface is set qm + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 4 5 + i_ig 19 20 + 21 22 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + + The DFT is already converged + + Total DFT energy = -56.403080063999 + + + + NWChem DFT Gradient Module + -------------------------- + + + QM/MM of Lys monomer + + + + charge = 1.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 N -0.186933 6.081144 3.306636 -0.008812 0.012435 0.017848 + 2 H 0.179866 5.226924 5.001492 -0.001387 0.005081 -0.012113 + 3 H 0.800047 7.742078 3.179625 -0.005441 -0.010655 -0.000154 + 4 H -2.079355 6.423212 3.115153 0.013133 -0.002549 -0.000015 + 5 H_L 0.403150 4.879995 1.841150 0.002507 -0.004312 -0.005566 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in qmmm_restore_qm_geom + out qmmm_restore_qm_geom + in mm_print_system + out mm_print_system + in mm_get_solute_force + out mm_get_solute_force +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.403080064 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403080064 (-.105829E+04 kjoule/mol) + classical energy 0.059399912 (0.155954E+03 kjoule/mol) + total qmmm energy -0.343680152 (-.902332E+03 kjoule/mol) +------------------------------------------------------------------------ + + in mm_write_restart + out mm_write_restart + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 20 -0.34368015 -1.2D-07 0.00011 0.00005 0.00028 0.00060 102.3 ok ok ok ok @@ -24651,7 +22104,7 @@ ATOM 5 H_L 0.196 2.618 1.017 1.00 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 19 -0.34255965 -1.2E-07 0.00011 0.00005 0.00027 0.00048 280.4 +@ 20 -0.34368015 -1.2D-07 0.00011 0.00005 0.00028 0.00060 102.3 ok ok ok ok @@ -24663,10 +22116,10 @@ ATOM 5 H_L 0.196 2.618 1.017 1.00 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 N 7.0000 -0.10168537 3.22300284 1.75611704 - 2 H 1.0000 0.09212513 2.77332634 2.65441312 - 3 H 1.0000 0.41871150 4.10342290 1.69062668 - 4 H 1.0000 -1.10333485 3.40480299 1.65721346 + 1 N 7.0000 -0.09892051 3.21800292 1.74979672 + 2 H 1.0000 0.09518074 2.76596919 2.64667588 + 3 H 1.0000 0.42336687 4.09693169 1.68258535 + 4 H 1.0000 -1.10034724 3.39901775 1.64846806 Atomic Mass ----------- @@ -24675,22 +22128,22 @@ ATOM 5 H_L 0.196 2.618 1.017 1.00 H 1.007825 - Effective nuclear repulsion energy (a.u.) 11.8037316905 + Effective nuclear repulsion energy (a.u.) 11.8047285156 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -2.4647617383 62.0634620377 34.5726740032 + -2.4079705543 61.9602205857 34.4427248110 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ - 2 H | 1 N | 1.93335 | 1.02309 - 3 H | 1 N | 1.93662 | 1.02481 - 4 H | 1 N | 1.93283 | 1.02281 + 2 H | 1 N | 1.93307 | 1.02294 + 3 H | 1 N | 1.93622 | 1.02461 + 4 H | 1 N | 1.93260 | 1.02269 ------------------------------------------------------------------------------ number of included internuclear distances: 3 ============================================================================== @@ -24702,17 +22155,18734 @@ ATOM 5 H_L 0.196 2.618 1.017 1.00 ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ - 2 H | 1 N | 3 H | 109.73 - 2 H | 1 N | 4 H | 110.40 - 3 H | 1 N | 4 H | 109.78 + 2 H | 1 N | 3 H | 109.87 + 2 H | 1 N | 4 H | 110.54 + 3 H | 1 N | 4 H | 109.93 ------------------------------------------------------------------------------ number of included internuclear angles: 3 ============================================================================== +@ +@ Optimizing all region with sd +@ - Task times cpu: 266.3s wall: 280.3s +@ Step Energy Delta E SGrms WGrms Xmax +@ ---- ---------------- -------- -------- -------- -------- + in qmmm_main + inqmmm_bq_data_reload + outqmmm_bq_data_reload + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 5 5 + i_ig 19 20 + 21 22 16 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 5 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + + The DFT is already converged + + Total DFT energy = -56.403080063999 + + + + NWChem DFT Gradient Module + -------------------------- + + + QM/MM of Lys monomer + + + + charge = 1.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 N -0.186933 6.081144 3.306636 -0.008812 0.012435 0.017848 + 2 H 0.179866 5.226924 5.001492 -0.001387 0.005081 -0.012113 + 3 H 0.800047 7.742078 3.179625 -0.005441 -0.010655 -0.000154 + 4 H -2.079355 6.423212 3.115153 0.013133 -0.002549 -0.000015 + 5 H_L 0.403150 4.879995 1.841150 0.002507 -0.004312 -0.005566 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in mm_print_system + out mm_print_system + inqmmm_cons_fixed + in mm_set_solute_force_gen + out mm_set_solute_force_gen + in mm_set_solvent_force + out mm_set_solvent_force + outqmmm_cons_fixed +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.403080064 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403080064 (-.105829E+04 kjoule/mol) + classical energy 0.059399912 (0.155954E+03 kjoule/mol) + total qmmm energy -0.343680152 (-.902332E+03 kjoule/mol) +------------------------------------------------------------------------ + + in qmmm_main + inqmmm_bq_data_reload + outqmmm_bq_data_reload + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 5 5 + i_ig 19 20 + 21 22 16 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 5 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 5.0 434 + H 0.35 45 6.0 434 + H_L 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 82.2 + Time prior to 1st pass: 82.2 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47641637 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.4030715517 -7.27D+01 6.12D-04 2.14D-04 82.8 + d= 0,ls=0.0,diis 2 -56.4030894713 -1.79D-05 3.04D-04 1.58D-04 82.9 + d= 0,ls=0.0,diis 3 -56.4031025793 -1.31D-05 9.63D-05 2.74D-05 83.1 + d= 0,ls=0.0,diis 4 -56.4031052573 -2.68D-06 1.31D-05 3.01D-07 83.3 + d= 0,ls=0.0,diis 5 -56.4031052911 -3.38D-08 1.20D-06 1.11D-09 83.4 + + + Total DFT energy = -56.403105291075 + One electron energy = -104.818551691285 + Coulomb energy = 39.695494467755 + Exchange-Corr. energy = -7.604187896264 + Nuclear repulsion energy = 16.324139828720 + + Numeric. integr. density = 10.000000385792 + + Total iterative time = 1.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.424124D+01 + MO Center= -9.9D-02, 3.2D+00, 1.7D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.989759 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.159849D+00 + MO Center= -9.6D-02, 3.2D+00, 1.7D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.457212 1 N s 2 -0.433407 1 N s + 1 0.208367 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.748176D-01 + MO Center= -2.1D-01, 3.2D+00, 1.9D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.351258 1 N px 5 0.334753 1 N pz + 16 0.233103 2 H s 4 -0.214727 1 N py + 20 -0.212782 4 H s 7 0.205639 1 N px + 9 0.195895 1 N pz + + Vector 4 Occ=2.000000D+00 E=-7.733485D-01 + MO Center= -7.7D-02, 3.4D+00, 1.8D+00, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.388619 1 N px 4 0.280200 1 N py + 18 0.231735 3 H s 5 -0.228178 1 N pz + 7 0.227765 1 N px 8 0.163715 1 N py + 20 -0.159565 4 H s + + Vector 5 Occ=2.000000D+00 E=-7.675975D-01 + MO Center= 1.2D-03, 3.1D+00, 1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.396405 1 N py 5 0.342277 1 N pz + 22 -0.266017 5 H s 8 0.233918 1 N py + 9 0.202470 1 N pz + + Vector 6 Occ=0.000000D+00 E=-2.286715D-01 + MO Center= -7.6D-02, 3.2D+00, 1.7D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.672681 1 N s 23 -0.718532 5 H s + 21 -0.666924 4 H s 19 -0.666683 3 H s + 17 -0.662945 2 H s 2 0.309599 1 N s + + Vector 7 Occ=0.000000D+00 E=-1.590103D-01 + MO Center= 1.6D-01, 2.9D+00, 1.2D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.464653 5 H s 19 -0.684257 3 H s + 9 0.607113 1 N pz 8 0.602024 1 N py + 21 -0.467427 4 H s 17 -0.431105 2 H s + 5 0.317210 1 N pz 4 0.314343 1 N py + 22 0.246768 5 H s 7 -0.208984 1 N px + + Vector 8 Occ=0.000000D+00 E=-1.524227D-01 + MO Center= -4.7D-02, 3.8D+00, 1.8D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.371994 3 H s 21 -0.949276 4 H s + 7 -0.682593 1 N px 17 -0.598017 2 H s + 8 -0.515747 1 N py 3 -0.348928 1 N px + 9 0.278236 1 N pz 4 -0.263601 1 N py + 18 0.215375 3 H s 23 0.159267 5 H s + + Vector 9 Occ=0.000000D+00 E=-1.511260D-01 + MO Center= -4.1D-01, 3.0D+00, 2.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.369590 2 H s 21 -1.132538 4 H s + 9 -0.592339 1 N pz 7 -0.549493 1 N px + 8 0.406721 1 N py 5 -0.301226 1 N pz + 3 -0.279322 1 N px 16 0.212290 2 H s + 4 0.206811 1 N py 19 -0.182212 3 H s + + Vector 10 Occ=0.000000D+00 E= 2.966296D-01 + MO Center= -2.0D-01, 3.1D+00, 1.8D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.185354 1 N py 18 0.635118 3 H s + 22 -0.512061 5 H s 4 0.478572 1 N py + 9 -0.369161 1 N pz 7 -0.284766 1 N px + 11 0.222743 1 N dxy 5 0.157417 1 N pz + + Vector 11 Occ=0.000000D+00 E= 2.991835D-01 + MO Center= -1.7D-01, 3.3D+00, 1.7D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.186438 1 N pz 16 -0.606072 2 H s + 5 -0.470985 1 N pz 22 0.448815 5 H s + 7 -0.437748 1 N px 8 -0.308213 1 N py + 18 0.282771 3 H s 14 0.246654 1 N dyz + 3 0.175185 1 N px 20 -0.159814 4 H s + + Vector 12 Occ=0.000000D+00 E= 2.994581D-01 + MO Center= 6.6D-02, 3.2D+00, 1.7D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.207084 1 N px 20 0.696030 4 H s + 3 -0.471010 1 N px 8 -0.387871 1 N py + 16 -0.374233 2 H s 9 0.366810 1 N pz + 22 -0.177649 5 H s 10 0.177364 1 N dxx + 4 0.153467 1 N py + + Vector 13 Occ=0.000000D+00 E= 5.224456D-01 + MO Center= 1.2D-01, 2.8D+00, 1.2D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.787362 5 H s 9 -0.971215 1 N pz + 8 -0.902578 1 N py 22 0.702402 5 H s + 19 0.625215 3 H s 5 0.609175 1 N pz + 4 0.565375 1 N py 21 0.470944 4 H s + 17 0.437810 2 H s 7 0.359507 1 N px + + Vector 14 Occ=0.000000D+00 E= 5.307009D-01 + MO Center= -4.7D-02, 3.7D+00, 1.7D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.592501 3 H s 21 1.077692 4 H s + 7 1.061096 1 N px 8 0.813147 1 N py + 3 -0.668528 1 N px 18 0.599862 3 H s + 17 0.593523 2 H s 4 -0.512350 1 N py + 20 -0.402790 4 H s 9 -0.358776 1 N pz + + Vector 15 Occ=0.000000D+00 E= 5.320549D-01 + MO Center= -3.3D-01, 3.1D+00, 2.1D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.547927 2 H s 21 -1.261092 4 H s + 9 -0.908430 1 N pz 7 -0.811671 1 N px + 8 0.657526 1 N py 16 -0.578536 2 H s + 5 0.572921 1 N pz 3 0.511721 1 N px + 20 0.478881 4 H s 4 -0.414654 1 N py + + + center of mass + -------------- + x = 0.04077495 y = 5.63549054 z = 2.75333743 + + moments of inertia (a.u.) + ------------------ + 33.842020920583 4.777602987322 5.880642028002 + 4.777602987322 26.905539888021 -11.599524300651 + 5.880642028002 -11.599524300651 21.912102470453 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.169110 0.917206 0.917206 -2.003522 + 1 0 1 0 6.072589 -30.398703 -30.398703 66.869995 + 1 0 0 1 3.278446 -16.506332 -16.506332 36.291111 + + 2 2 0 0 -3.217726 -4.312268 -4.312268 5.406810 + 2 1 1 0 -1.037023 5.581284 5.581284 -12.199592 + 2 1 0 1 -0.553687 3.031310 3.031310 -6.616307 + 2 0 2 0 33.589184 -188.949724 -188.949724 411.488631 + 2 0 1 1 19.893587 -100.354855 -100.354855 220.603297 + 2 0 0 2 7.494106 -58.638024 -58.638024 124.770155 + + + Parallel integral file used 1 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + QM/MM of Lys monomer + + + + charge = 1.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 N -0.187006 6.081190 3.306649 -0.006396 0.006188 0.012878 + 2 H 0.177952 5.230699 5.001379 -0.001652 0.005650 -0.012802 + 3 H 0.797887 7.742584 3.178161 -0.005262 -0.011294 -0.000812 + 4 H -2.079896 6.422011 3.111962 0.012891 -0.002394 0.000085 + 5 H_L 0.409576 4.906369 1.853065 0.000419 0.001849 0.000650 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in mm_print_system + out mm_print_system + inqmmm_cons_fixed + in mm_set_solute_force_gen + out mm_set_solute_force_gen + in mm_set_solvent_force + out mm_set_solvent_force + outqmmm_cons_fixed +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.403105291 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403105291 (-.105835E+04 kjoule/mol) + classical energy 0.063333245 (0.166281E+03 kjoule/mol) + total qmmm energy -0.339772046 (-.892071E+03 kjoule/mol) +------------------------------------------------------------------------ + + in qmmm_main + inqmmm_bq_data_reload + outqmmm_bq_data_reload + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 5 5 + i_ig 19 20 + 21 22 16 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 5 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 5.0 434 + H 0.35 45 6.0 434 + H_L 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 84.1 + Time prior to 1st pass: 84.1 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47641738 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.4030920752 -7.27D+01 4.29D-04 1.03D-04 84.7 + d= 0,ls=0.0,diis 2 -56.4031001259 -8.05D-06 2.14D-04 8.12D-05 84.8 + d= 0,ls=0.0,diis 3 -56.4031069914 -6.87D-06 6.57D-05 1.27D-05 85.0 + d= 0,ls=0.0,diis 4 -56.4031082366 -1.25D-06 8.99D-06 1.40D-07 85.2 + d= 0,ls=0.0,diis 5 -56.4031082524 -1.57D-08 8.59D-07 5.64D-10 85.3 + + + Total DFT energy = -56.403108252366 + One electron energy = -104.757602133921 + Coulomb energy = 39.666920272333 + Exchange-Corr. energy = -7.600733885191 + Nuclear repulsion energy = 16.288307494413 + + Numeric. integr. density = 9.999999675610 + + Total iterative time = 1.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.424151D+01 + MO Center= -9.9D-02, 3.2D+00, 1.7D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 -0.989766 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.158519D+00 + MO Center= -9.8D-02, 3.2D+00, 1.8D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.458354 1 N s 2 -0.433299 1 N s + 1 0.208365 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.742958D-01 + MO Center= -2.4D-01, 3.2D+00, 1.9D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.382617 1 N px 5 0.310917 1 N pz + 20 -0.225691 4 H s 7 0.223907 1 N px + 16 0.221154 2 H s 4 -0.195798 1 N py + 9 0.181893 1 N pz + + Vector 4 Occ=2.000000D+00 E=-7.726157D-01 + MO Center= -3.7D-02, 3.4D+00, 1.8D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 -0.345519 1 N px 4 -0.344849 1 N py + 18 -0.248925 3 H s 5 0.208084 1 N pz + 7 -0.202432 1 N px 8 -0.201722 1 N py + + Vector 5 Occ=2.000000D+00 E=-7.657439D-01 + MO Center= -1.4D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.375320 1 N pz 4 0.352075 1 N py + 22 -0.271297 5 H s 9 0.223102 1 N pz + 8 0.208958 1 N py + + Vector 6 Occ=0.000000D+00 E=-2.294883D-01 + MO Center= -6.7D-02, 3.2D+00, 1.7D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.663717 1 N s 23 -0.742107 5 H s + 19 -0.655795 3 H s 21 -0.653734 4 H s + 17 -0.652737 2 H s 2 0.309515 1 N s + + Vector 7 Occ=0.000000D+00 E=-1.617060D-01 + MO Center= 1.2D-01, 2.9D+00, 1.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.433306 5 H s 9 0.629554 1 N pz + 19 -0.610120 3 H s 8 0.557356 1 N py + 21 -0.510097 4 H s 17 -0.509496 2 H s + 5 0.332134 1 N pz 4 0.294073 1 N py + 22 0.249054 5 H s 7 -0.231886 1 N px + + Vector 8 Occ=0.000000D+00 E=-1.522287D-01 + MO Center= 9.8D-02, 3.8D+00, 1.9D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.422993 3 H s 21 0.766741 4 H s + 17 0.740170 2 H s 8 0.599664 1 N py + 7 0.592678 1 N px 9 -0.313243 1 N pz + 4 0.306594 1 N py 3 0.302945 1 N px + 18 -0.223641 3 H s 5 -0.160079 1 N pz + + Vector 9 Occ=0.000000D+00 E=-1.509583D-01 + MO Center= -5.3D-01, 3.1D+00, 2.2D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.271669 2 H s 21 1.254323 4 H s + 7 0.636431 1 N px 9 0.540823 1 N pz + 8 -0.346281 1 N py 3 0.323907 1 N px + 5 0.275257 1 N pz 16 -0.197091 2 H s + 20 0.194564 4 H s 4 -0.176249 1 N py + + Vector 10 Occ=0.000000D+00 E= 2.981336D-01 + MO Center= -1.9D-01, 3.1D+00, 1.7D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.084003 1 N py 18 0.704790 3 H s + 7 -0.692610 1 N px 4 0.431574 1 N py + 16 -0.283863 2 H s 3 0.269915 1 N px + 20 -0.252266 4 H s 11 0.237699 1 N dxy + 9 0.202944 1 N pz 22 -0.177403 5 H s + + Vector 11 Occ=0.000000D+00 E= 2.998082D-01 + MO Center= -3.2D-02, 3.3D+00, 1.6D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.018748 1 N pz 7 0.776527 1 N px + 16 -0.636502 2 H s 20 0.481662 4 H s + 5 -0.401866 1 N pz 8 -0.317672 1 N py + 3 -0.298887 1 N px 14 0.190166 1 N dyz + 22 0.185537 5 H s + + Vector 12 Occ=0.000000D+00 E= 3.001420D-01 + MO Center= -8.1D-02, 3.3D+00, 1.9D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.802507 1 N px 9 0.758462 1 N pz + 22 0.656946 5 H s 8 0.614260 1 N py + 20 -0.464406 4 H s 3 0.320325 1 N px + 5 -0.317152 1 N pz 4 -0.257369 1 N py + 14 0.214221 1 N dyz 16 -0.157557 2 H s + + Vector 13 Occ=0.000000D+00 E= 5.180521D-01 + MO Center= 1.3D-01, 2.8D+00, 1.2D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.802846 5 H s 9 0.992665 1 N pz + 8 0.852502 1 N py 22 -0.728506 5 H s + 5 -0.620770 1 N pz 4 -0.532377 1 N py + 19 -0.518763 3 H s 21 -0.452669 4 H s + 17 -0.452228 2 H s 7 -0.379245 1 N px + + Vector 14 Occ=0.000000D+00 E= 5.308297D-01 + MO Center= 6.7D-02, 3.7D+00, 1.8D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.641642 3 H s 8 0.936471 1 N py + 7 0.913725 1 N px 21 0.857186 4 H s + 17 0.793904 2 H s 18 0.620321 3 H s + 4 -0.590271 1 N py 3 -0.575923 1 N px + 9 -0.448420 1 N pz 20 -0.318637 4 H s + + Vector 15 Occ=0.000000D+00 E= 5.321146D-01 + MO Center= -4.2D-01, 3.1D+00, 2.1D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.441551 2 H s 21 -1.407366 4 H s + 7 -0.963545 1 N px 9 -0.832368 1 N pz + 3 0.607813 1 N px 16 -0.542120 2 H s + 8 0.541431 1 N py 20 0.531343 4 H s + 5 0.525092 1 N pz 4 -0.341554 1 N py + + + center of mass + -------------- + x = 0.03958480 y = 5.62827462 z = 2.74971754 + + moments of inertia (a.u.) + ------------------ + 34.345323712636 4.824636716021 5.885537149574 + 4.824636716021 27.076004100513 -11.863670883560 + 5.885537149574 -11.863670883560 22.189939817456 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.168673 0.917305 0.917305 -2.003283 + 1 0 1 0 6.065548 -30.392460 -30.392460 66.850469 + 1 0 0 1 3.275675 -16.504778 -16.504778 36.285230 + + 2 2 0 0 -3.226554 -4.315944 -4.315944 5.405334 + 2 1 1 0 -1.036082 5.583115 5.583115 -12.202311 + 2 1 0 1 -0.551797 3.032229 3.032229 -6.616255 + 2 0 2 0 33.519057 -188.888318 -188.888318 411.295693 + 2 0 1 1 19.870062 -100.333310 -100.333310 220.536682 + 2 0 0 2 7.478835 -58.638949 -58.638949 124.756734 + + + Parallel integral file used 1 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + QM/MM of Lys monomer + + + + charge = 1.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 N -0.186957 6.081159 3.306641 -0.008190 0.010534 0.016514 + 2 H 0.179234 5.228170 5.001455 -0.001486 0.005290 -0.012321 + 3 H 0.799334 7.742245 3.179142 -0.005365 -0.010885 -0.000402 + 4 H -2.079533 6.422816 3.114100 0.013049 -0.002481 0.000041 + 5 H_L 0.406380 4.889124 1.844050 0.001992 -0.002458 -0.003833 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in mm_print_system + out mm_print_system + inqmmm_cons_fixed + in mm_set_solute_force_gen + out mm_set_solute_force_gen + in mm_set_solvent_force + out mm_set_solvent_force + outqmmm_cons_fixed +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.403108252 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403108252 (-.105836E+04 kjoule/mol) + classical energy 0.059175045 (0.155364E+03 kjoule/mol) + total qmmm energy -0.343933207 (-.902997E+03 kjoule/mol) +------------------------------------------------------------------------ + +@ 2 -0.34393321 -2.5D-04 0.00529 0.00000 0.26237 + in qmmm_main + inqmmm_bq_data_reload + outqmmm_bq_data_reload + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 5 5 + i_ig 19 20 + 21 22 16 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 5 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 5.0 434 + H 0.35 45 6.0 434 + H_L 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 86.0 + Time prior to 1st pass: 86.0 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47641718 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.4030086590 -7.27D+01 3.94D-04 9.52D-05 86.6 + d= 0,ls=0.0,diis 2 -56.4030224973 -1.38D-05 1.60D-04 2.44D-05 86.7 + d= 0,ls=0.0,diis 3 -56.4030232606 -7.63D-07 7.46D-05 1.76D-05 86.9 + d= 0,ls=0.0,diis 4 -56.4030249921 -1.73D-06 7.74D-06 9.90D-08 87.1 + d= 0,ls=0.0,diis 5 -56.4030250035 -1.15D-08 5.31D-07 3.84D-10 87.3 + + + Total DFT energy = -56.403025003519 + One electron energy = -104.725756559031 + Coulomb energy = 39.651969026101 + Exchange-Corr. energy = -7.598926218480 + Nuclear repulsion energy = 16.269688747892 + + Numeric. integr. density = 9.999999585183 + + Total iterative time = 1.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.424166D+01 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.989769 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.157833D+00 + MO Center= -1.0D-01, 3.2D+00, 1.8D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.458949 1 N s 2 0.433242 1 N s + 1 -0.208367 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.742872D-01 + MO Center= -2.7D-01, 3.2D+00, 1.8D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.432123 1 N px 5 0.279316 1 N pz + 7 0.252662 1 N px 20 -0.243097 4 H s + 16 0.196381 2 H s 9 0.163677 1 N pz + + Vector 4 Occ=2.000000D+00 E=-7.728327D-01 + MO Center= 1.8D-02, 3.4D+00, 1.8D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.439872 1 N py 18 0.262790 3 H s + 8 0.257878 1 N py 3 0.241875 1 N px + 5 -0.171736 1 N pz 16 -0.154594 2 H s + + Vector 5 Occ=2.000000D+00 E=-7.639150D-01 + MO Center= -4.0D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.416066 1 N pz 22 -0.269994 5 H s + 4 0.266133 1 N py 9 0.247801 1 N pz + 3 -0.190380 1 N px 8 0.158890 1 N py + + Vector 6 Occ=0.000000D+00 E=-2.299533D-01 + MO Center= -6.1D-02, 3.2D+00, 1.7D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.658390 1 N s 23 0.753570 5 H s + 17 0.655286 2 H s 19 0.646110 3 H s + 21 0.642960 4 H s 2 -0.309361 1 N s + + Vector 7 Occ=0.000000D+00 E=-1.635127D-01 + MO Center= 8.5D-02, 2.8D+00, 1.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.410967 5 H s 9 -0.671925 1 N pz + 17 0.630035 2 H s 21 0.541675 4 H s + 8 -0.477869 1 N py 19 0.472553 3 H s + 5 -0.356594 1 N pz 7 0.264453 1 N px + 4 -0.254310 1 N py 22 -0.249805 5 H s + + Vector 8 Occ=0.000000D+00 E=-1.518818D-01 + MO Center= 2.8D-01, 3.4D+00, 2.2D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.257227 2 H s 19 -1.249225 3 H s + 8 0.747904 1 N py 9 -0.491233 1 N pz + 4 0.382250 1 N py 5 -0.250550 1 N pz + 16 0.197925 2 H s 18 -0.194644 3 H s + + Vector 9 Occ=0.000000D+00 E=-1.507538D-01 + MO Center= -6.9D-01, 3.5D+00, 1.8D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.460555 4 H s 7 0.853856 1 N px + 19 -0.804108 3 H s 17 -0.642704 2 H s + 3 0.434578 1 N px 9 0.288702 1 N pz + 20 0.225789 4 H s + + Vector 10 Occ=0.000000D+00 E= 2.974860D-01 + MO Center= -9.7D-02, 3.2D+00, 1.8D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.998445 1 N px 9 -0.705704 1 N pz + 18 -0.472387 3 H s 20 0.466588 4 H s + 8 0.412098 1 N py 3 -0.396867 1 N px + 16 0.351130 2 H s 22 -0.326495 5 H s + 5 0.293201 1 N pz 14 -0.154507 1 N dyz + + Vector 11 Occ=0.000000D+00 E= 3.010464D-01 + MO Center= -4.5D-02, 3.3D+00, 1.7D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.975538 1 N py 7 0.731037 1 N px + 16 -0.527439 2 H s 20 0.507675 4 H s + 9 0.499410 1 N pz 4 0.386247 1 N py + 3 -0.286080 1 N px 18 0.279026 3 H s + 22 -0.247029 5 H s 5 -0.185009 1 N pz + + Vector 12 Occ=0.000000D+00 E= 3.011222D-01 + MO Center= -1.5D-01, 3.2D+00, 1.8D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.933423 1 N pz 8 -0.748300 1 N py + 22 -0.571685 5 H s 18 0.455848 3 H s + 7 -0.438833 1 N px 5 0.385773 1 N pz + 16 0.329862 2 H s 4 0.307612 1 N py + 14 -0.238796 1 N dyz 20 -0.183656 4 H s + + Vector 13 Occ=0.000000D+00 E= 5.154837D-01 + MO Center= 1.3D-01, 2.8D+00, 1.2D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.806063 5 H s 9 -1.026855 1 N pz + 8 -0.784476 1 N py 22 0.737013 5 H s + 5 0.641469 1 N pz 17 0.506457 2 H s + 4 0.489690 1 N py 21 0.452570 4 H s + 19 0.414273 3 H s 7 0.407384 1 N px + + Vector 14 Occ=0.000000D+00 E= 5.308885D-01 + MO Center= 1.2D-01, 3.2D+00, 2.2D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.577439 2 H s 19 1.194362 3 H s + 8 -1.085130 1 N py 9 0.855261 1 N pz + 4 0.684071 1 N py 16 0.606936 2 H s + 5 -0.538997 1 N pz 18 -0.436723 3 H s + 21 0.361480 4 H s + + Vector 15 Occ=0.000000D+00 E= 5.323552D-01 + MO Center= -4.6D-01, 3.5D+00, 1.7D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.590609 4 H s 7 -1.316928 1 N px + 19 1.136600 3 H s 3 0.831081 1 N px + 20 0.593973 4 H s 17 0.490575 2 H s + 18 -0.432781 3 H s 9 -0.308073 1 N pz + 8 -0.288949 1 N py 5 0.194297 1 N pz + + + center of mass + -------------- + x = 0.03792366 y = 5.63056830 z = 2.75389331 + + moments of inertia (a.u.) + ------------------ + 34.624219758544 4.835039844941 5.813619715676 + 4.835039844941 27.058309455072 -12.001788932409 + 5.813619715676 -12.001788932409 22.380369191502 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.170684 0.918516 0.918516 -2.007716 + 1 0 1 0 6.060576 -30.423949 -30.423949 66.908473 + 1 0 0 1 3.278458 -16.528276 -16.528276 36.335010 + + 2 2 0 0 -3.240358 -4.313658 -4.313658 5.386958 + 2 1 1 0 -1.043367 5.596780 5.596780 -12.236926 + 2 1 0 1 -0.537688 3.032451 3.032451 -6.602589 + 2 0 2 0 33.484161 -189.284967 -189.284967 412.054094 + 2 0 1 1 19.873912 -100.582845 -100.582845 221.039602 + 2 0 0 2 7.490653 -58.798787 -58.798787 125.088228 + + + Parallel integral file used 1 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + QM/MM of Lys monomer + + + + charge = 1.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 N -0.186601 6.090126 3.311860 -0.008878 0.016535 0.016802 + 2 H 0.182486 5.222304 5.005025 -0.000607 0.003561 -0.010518 + 3 H 0.792369 7.752217 3.191120 -0.006319 -0.011733 0.000093 + 4 H -2.078539 6.418873 3.108632 0.013900 -0.002979 -0.000674 + 5 H_L 0.402175 4.884194 1.847214 0.001903 -0.005384 -0.005702 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in mm_print_system + out mm_print_system + inqmmm_cons_fixed + in mm_set_solute_force_gen + out mm_set_solute_force_gen + in mm_set_solvent_force + out mm_set_solvent_force + outqmmm_cons_fixed +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.403025004 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403025004 (-.105814E+04 kjoule/mol) + classical energy 0.058326004 (0.153135E+03 kjoule/mol) + total qmmm energy -0.344699000 (-.905007E+03 kjoule/mol) +------------------------------------------------------------------------ + +@ 3 -0.34469900 -7.7D-04 0.00532 0.00000 0.10228 + in qmmm_main + inqmmm_bq_data_reload + outqmmm_bq_data_reload + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 5 5 + i_ig 19 20 + 21 22 16 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 5 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 5.0 434 + H 0.35 45 6.0 434 + H_L 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 87.9 + Time prior to 1st pass: 87.9 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47641880 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.4015043181 -7.27D+01 1.91D-03 2.39D-03 88.5 + d= 0,ls=0.0,diis 2 -56.4019164997 -4.12D-04 4.37D-04 2.09D-04 88.7 + d= 0,ls=0.0,diis 3 -56.4019288913 -1.24D-05 2.21D-04 9.59D-05 88.9 + d= 0,ls=0.0,diis 4 -56.4019375922 -8.70D-06 6.10D-05 1.08D-05 89.0 + d= 0,ls=0.0,diis 5 -56.4019386690 -1.08D-06 4.97D-06 2.45D-08 89.2 + d= 0,ls=0.0,diis 6 -56.4019386724 -3.32D-09 4.19D-07 1.53D-10 89.4 + + + Total DFT energy = -56.401938672357 + One electron energy = -104.779444160887 + Coulomb energy = 39.677553858195 + Exchange-Corr. energy = -7.602080721184 + Nuclear repulsion energy = 16.302032351519 + + Numeric. integr. density = 10.000000145143 + + Total iterative time = 1.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.424133D+01 + MO Center= -9.8D-02, 3.2D+00, 1.8D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.989762 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.159094D+00 + MO Center= -9.6D-02, 3.2D+00, 1.8D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.457673 1 N s 2 0.433356 1 N s + 1 -0.208398 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.783389D-01 + MO Center= -4.3D-02, 3.1D+00, 1.9D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.492106 1 N pz 9 -0.283619 1 N pz + 16 -0.271400 2 H s 4 0.195756 1 N py + + Vector 4 Occ=2.000000D+00 E=-7.702441D-01 + MO Center= -2.9D-01, 3.2D+00, 1.7D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 -0.508749 1 N px 7 -0.300929 1 N px + 20 0.261836 4 H s + + Vector 5 Occ=2.000000D+00 E=-7.648495D-01 + MO Center= 4.3D-02, 3.3D+00, 1.6D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.480490 1 N py 8 0.286248 1 N py + 18 0.241316 3 H s 22 -0.196347 5 H s + 5 0.175612 1 N pz + + Vector 6 Occ=0.000000D+00 E=-2.299740D-01 + MO Center= -8.1D-02, 3.3D+00, 1.6D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.654455 1 N s 19 -0.726791 3 H s + 23 -0.717853 5 H s 21 -0.683524 4 H s + 17 -0.563020 2 H s 2 0.308530 1 N s + + Vector 7 Occ=0.000000D+00 E=-1.637576D-01 + MO Center= 3.5D-01, 3.5D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.287188 3 H s 23 -1.100891 5 H s + 8 -0.783126 1 N py 4 -0.415136 1 N py + 9 -0.310195 1 N pz 18 0.222825 3 H s + 7 -0.218547 1 N px 22 -0.189545 5 H s + 21 -0.174327 4 H s 5 -0.164255 1 N pz + + Vector 8 Occ=0.000000D+00 E=-1.583674D-01 + MO Center= -6.9D-01, 3.3D+00, 1.5D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.415057 4 H s 23 -0.849142 5 H s + 7 0.836241 1 N px 19 -0.532800 3 H s + 3 0.436659 1 N px 9 -0.259407 1 N pz + 20 0.229825 4 H s + + Vector 9 Occ=0.000000D+00 E=-1.416954D-01 + MO Center= 4.3D-02, 2.8D+00, 2.5D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.686352 2 H s 9 -0.815608 1 N pz + 21 -0.490769 4 H s 23 -0.453139 5 H s + 5 -0.403000 1 N pz 19 -0.393325 3 H s + 8 0.374769 1 N py 6 -0.247003 1 N s + 16 0.231362 2 H s 7 -0.195917 1 N px + + Vector 10 Occ=0.000000D+00 E= 2.931198D-01 + MO Center= -8.4D-02, 3.3D+00, 1.6D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.050799 1 N pz 16 -0.680291 2 H s + 8 -0.642088 1 N py 7 0.545968 1 N px + 20 0.398711 4 H s 5 -0.388570 1 N pz + 4 0.245885 1 N py 3 -0.214710 1 N px + 18 0.178252 3 H s 14 0.161261 1 N dyz + + Vector 11 Occ=0.000000D+00 E= 3.005044D-01 + MO Center= -1.9D-01, 3.1D+00, 1.8D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.080855 1 N py 18 -0.627089 3 H s + 22 0.515259 5 H s 9 0.471317 1 N pz + 4 -0.454602 1 N py 7 0.397949 1 N px + 11 -0.229575 1 N dxy 5 -0.195081 1 N pz + 3 -0.165037 1 N px 14 0.159620 1 N dyz + + Vector 12 Occ=0.000000D+00 E= 3.044132D-01 + MO Center= -2.7D-02, 3.2D+00, 1.8D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.095433 1 N px 9 0.692799 1 N pz + 20 -0.576601 4 H s 22 0.484624 5 H s + 3 0.441508 1 N px 18 0.276592 3 H s + 5 -0.266542 1 N pz 16 -0.191547 2 H s + 14 0.167614 1 N dyz + + Vector 13 Occ=0.000000D+00 E= 5.170036D-01 + MO Center= 2.6D-01, 3.5D+00, 1.5D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.567303 3 H s 8 -1.250210 1 N py + 23 -1.214942 5 H s 4 0.780357 1 N py + 18 -0.599131 3 H s 9 -0.449723 1 N pz + 22 0.444861 5 H s 7 -0.370072 1 N px + 5 0.281245 1 N pz 3 0.231154 1 N px + + Vector 14 Occ=0.000000D+00 E= 5.220317D-01 + MO Center= -3.1D-01, 3.2D+00, 1.5D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.425123 4 H s 7 -1.240938 1 N px + 23 1.171761 5 H s 3 0.777400 1 N px + 19 0.719685 3 H s 9 0.562312 1 N pz + 20 0.495922 4 H s 22 -0.483334 5 H s + 5 -0.350280 1 N pz 18 -0.313924 3 H s + + Vector 15 Occ=0.000000D+00 E= 5.356723D-01 + MO Center= -3.0D-01, 3.2D+00, 1.7D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.269947 2 H s 21 1.099889 4 H s + 9 1.034482 1 N pz 6 -0.718782 1 N s + 23 0.678699 5 H s 5 -0.647388 1 N pz + 19 0.581988 3 H s 20 -0.566837 4 H s + 8 -0.485341 1 N py 7 0.483385 1 N px + + + center of mass + -------------- + x = 0.03801692 y = 5.63221145 z = 2.75640424 + + moments of inertia (a.u.) + ------------------ + 34.187088710406 4.729909629506 5.930067646281 + 4.729909629506 26.917707930125 -11.933497820780 + 5.930067646281 -11.933497820780 22.288520774718 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.177486 0.917867 0.917867 -2.013220 + 1 0 1 0 6.107811 -30.420043 -30.420043 66.947897 + 1 0 0 1 3.272501 -16.531160 -16.531160 36.334822 + + 2 2 0 0 -3.184435 -4.339396 -4.339396 5.494358 + 2 1 1 0 -1.069890 5.573282 5.573282 -12.216455 + 2 1 0 1 -0.638547 3.063420 3.063420 -6.765388 + 2 0 2 0 34.040774 -189.229987 -189.229987 412.500747 + 2 0 1 1 20.036497 -100.605883 -100.605883 221.248263 + 2 0 0 2 7.413211 -58.776795 -58.776795 124.966801 + + + Parallel integral file used 1 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + QM/MM of Lys monomer + + + + charge = 1.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 N -0.185092 6.078999 3.312383 -0.001062 -0.020688 0.038284 + 2 H 0.155015 5.284058 4.977312 -0.008233 0.018334 -0.036181 + 3 H 0.821599 7.772853 3.170835 0.002847 0.003027 -0.001182 + 4 H -2.096166 6.446037 3.146465 0.004412 -0.000675 0.001513 + 5 H_L 0.401972 4.891952 1.853531 0.002036 0.000002 -0.002433 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in mm_print_system + out mm_print_system + inqmmm_cons_fixed + in mm_set_solute_force_gen + out mm_set_solute_force_gen + in mm_set_solvent_force + out mm_set_solvent_force + outqmmm_cons_fixed +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.401938672 (-.148083E+06 kjoule/mol) + quantum energy adjusted -0.401938672 (-.105529E+04 kjoule/mol) + classical energy 0.058859074 (0.154534E+03 kjoule/mol) + total qmmm energy -0.343079598 (-.900755E+03 kjoule/mol) +------------------------------------------------------------------------ + + in qmmm_main + inqmmm_bq_data_reload + outqmmm_bq_data_reload + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 5 5 + i_ig 19 20 + 21 22 16 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 5 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 5.0 434 + H 0.35 45 6.0 434 + H_L 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 90.0 + Time prior to 1st pass: 90.0 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47642589 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.4027062733 -7.27D+01 1.73D-03 1.94D-03 90.6 + d= 0,ls=0.0,diis 2 -56.4030423414 -3.36D-04 3.98D-04 1.71D-04 90.8 + d= 0,ls=0.0,diis 3 -56.4030518440 -9.50D-06 2.03D-04 8.41D-05 90.9 + d= 0,ls=0.0,diis 4 -56.4030595181 -7.67D-06 5.45D-05 8.45D-06 91.1 + d= 0,ls=0.0,diis 5 -56.4030603663 -8.48D-07 4.70D-06 2.16D-08 91.3 + + + Total DFT energy = -56.403060366296 + One electron energy = -104.730729350090 + Coulomb energy = 39.654378271731 + Exchange-Corr. energy = -7.599217276589 + Nuclear repulsion energy = 16.272507988652 + + Numeric. integr. density = 9.999999937827 + + Total iterative time = 1.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.424163D+01 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 -0.989768 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.157934D+00 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.458858 1 N s 2 0.433252 1 N s + 1 -0.208366 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.743256D-01 + MO Center= -2.3D-01, 3.2D+00, 1.9D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.366883 1 N px 5 0.320828 1 N pz + 16 0.227242 2 H s 20 -0.219541 4 H s + 7 0.214590 1 N px 4 -0.209184 1 N py + 9 0.187611 1 N pz + + Vector 4 Occ=2.000000D+00 E=-7.724876D-01 + MO Center= -2.5D-02, 3.4D+00, 1.8D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.388678 1 N py 3 0.336396 1 N px + 18 0.263526 3 H s 8 0.227945 1 N py + 7 0.196972 1 N px + + Vector 5 Occ=2.000000D+00 E=-7.644680D-01 + MO Center= -3.8D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.400781 1 N pz 4 -0.293121 1 N py + 22 0.271539 5 H s 9 -0.238517 1 N pz + 3 0.183301 1 N px 8 -0.174857 1 N py + + Vector 6 Occ=0.000000D+00 E=-2.298736D-01 + MO Center= -6.4D-02, 3.2D+00, 1.7D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.659316 1 N s 23 -0.751709 5 H s + 19 -0.653891 3 H s 21 -0.647524 4 H s + 17 -0.645929 2 H s 2 0.309407 1 N s + + Vector 7 Occ=0.000000D+00 E=-1.630652D-01 + MO Center= 8.7D-02, 2.8D+00, 1.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.417656 5 H s 9 0.638921 1 N pz + 21 -0.558402 4 H s 17 -0.546603 2 H s + 19 -0.541532 3 H s 8 0.524322 1 N py + 5 0.338607 1 N pz 4 0.278397 1 N py + 7 -0.263630 1 N px 22 0.249947 5 H s + + Vector 8 Occ=0.000000D+00 E=-1.521620D-01 + MO Center= 8.6D-02, 3.8D+00, 1.8D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.448698 3 H s 21 0.796748 4 H s + 17 0.655444 2 H s 8 0.614552 1 N py + 7 0.606940 1 N px 4 0.314236 1 N py + 3 0.309945 1 N px 9 -0.252466 1 N pz + 18 -0.227961 3 H s + + Vector 9 Occ=0.000000D+00 E=-1.507145D-01 + MO Center= -4.9D-01, 3.0D+00, 2.2D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.306205 2 H s 21 -1.216801 4 H s + 7 -0.608244 1 N px 9 -0.556090 1 N pz + 8 0.372133 1 N py 3 -0.309779 1 N px + 5 -0.283151 1 N pz 16 0.201831 2 H s + 4 0.189493 1 N py 20 -0.188197 4 H s + + Vector 10 Occ=0.000000D+00 E= 2.979611D-01 + MO Center= -1.2D-01, 3.2D+00, 1.7D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.897765 1 N px 9 0.785066 1 N pz + 8 -0.500128 1 N py 18 0.491317 3 H s + 16 -0.415852 2 H s 20 -0.402046 4 H s + 3 0.358416 1 N px 5 -0.320459 1 N pz + 22 0.308978 5 H s 4 0.187272 1 N py + + Vector 11 Occ=0.000000D+00 E= 3.003692D-01 + MO Center= 1.7D-02, 3.3D+00, 1.6D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.954385 1 N px 9 -0.790241 1 N pz + 20 -0.583875 4 H s 16 0.576467 2 H s + 8 0.475282 1 N py 3 0.369708 1 N px + 5 0.305996 1 N pz 4 -0.183687 1 N py + 10 -0.158444 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 3.010595D-01 + MO Center= -1.9D-01, 3.2D+00, 1.9D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.093812 1 N py 22 -0.632814 5 H s + 9 -0.627973 1 N pz 18 0.516234 3 H s + 4 0.445188 1 N py 5 0.267966 1 N pz + 14 -0.198072 1 N dyz 11 0.188393 1 N dxy + + Vector 13 Occ=0.000000D+00 E= 5.160012D-01 + MO Center= 1.3D-01, 2.8D+00, 1.2D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.806540 5 H s 9 0.998919 1 N pz + 8 0.822668 1 N py 22 -0.736587 5 H s + 5 -0.623883 1 N pz 4 -0.513669 1 N py + 21 -0.465080 4 H s 19 -0.458135 3 H s + 17 -0.457746 2 H s 7 -0.406303 1 N px + + Vector 14 Occ=0.000000D+00 E= 5.307865D-01 + MO Center= 5.2D-02, 3.7D+00, 1.8D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.654494 3 H s 7 -0.942176 1 N px + 8 -0.937446 1 N py 21 -0.901602 4 H s + 17 -0.713529 2 H s 18 -0.628480 3 H s + 3 0.593906 1 N px 4 0.590818 1 N py + 9 0.380803 1 N pz 20 0.332790 4 H s + + Vector 15 Occ=0.000000D+00 E= 5.323202D-01 + MO Center= -4.0D-01, 3.1D+00, 2.1D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.472826 2 H s 21 -1.369764 4 H s + 7 -0.922600 1 N px 9 -0.851494 1 N pz + 3 0.582168 1 N px 8 0.581028 1 N py + 16 -0.553202 2 H s 5 0.537329 1 N pz + 20 0.518668 4 H s 4 -0.366627 1 N py + + + center of mass + -------------- + x = 0.03793218 y = 5.63072513 z = 2.75413379 + + moments of inertia (a.u.) + ------------------ + 34.581533805664 4.824827290343 5.824687838103 + 4.824827290343 27.044413661820 -11.995319132874 + 5.824687838103 -11.995319132874 22.370782793560 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.171349 0.918447 0.918447 -2.008243 + 1 0 1 0 6.065130 -30.423555 -30.423555 66.912240 + 1 0 0 1 3.277869 -16.528562 -16.528562 36.334993 + + 2 2 0 0 -3.235026 -4.316040 -4.316040 5.397053 + 2 1 1 0 -1.045923 5.594452 5.594452 -12.234828 + 2 1 0 1 -0.547373 3.035366 3.035366 -6.618105 + 2 0 2 0 33.537620 -189.279322 -189.279322 412.096264 + 2 0 1 1 19.889508 -100.585068 -100.585068 221.059643 + 2 0 0 2 7.482963 -58.796718 -58.796718 125.076399 + + + Parallel integral file used 1 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + QM/MM of Lys monomer + + + + charge = 1.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 N -0.186457 6.089063 3.311910 -0.008216 0.012954 0.018640 + 2 H 0.179861 5.228206 5.002377 -0.001300 0.004913 -0.012734 + 3 H 0.795162 7.754189 3.189182 -0.005391 -0.010221 -0.000024 + 4 H -2.080223 6.421469 3.112247 0.012981 -0.002767 -0.000485 + 5 H_L 0.402155 4.884935 1.847819 0.001927 -0.004878 -0.005397 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in mm_print_system + out mm_print_system + inqmmm_cons_fixed + in mm_set_solute_force_gen + out mm_set_solute_force_gen + in mm_set_solvent_force + out mm_set_solvent_force + outqmmm_cons_fixed +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.403060366 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403060366 (-.105823E+04 kjoule/mol) + classical energy 0.058155787 (0.152688E+03 kjoule/mol) + total qmmm energy -0.344904579 (-.905547E+03 kjoule/mol) +------------------------------------------------------------------------ + +@ 5 -0.34490458 -2.1D-04 0.00426 0.00000 0.00871 + in qmmm_main + inqmmm_bq_data_reload + outqmmm_bq_data_reload + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 5 5 + i_ig 19 20 + 21 22 16 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 5 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 5.0 434 + H 0.35 45 6.0 434 + H_L 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 91.9 + Time prior to 1st pass: 91.9 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47641667 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.4030994433 -7.27D+01 4.56D-04 1.41D-04 92.5 + d= 0,ls=0.0,diis 2 -56.4031211225 -2.17D-05 1.59D-04 2.29D-05 92.7 + d= 0,ls=0.0,diis 3 -56.4031218523 -7.30D-07 7.79D-05 1.70D-05 92.9 + d= 0,ls=0.0,diis 4 -56.4031235095 -1.66D-06 1.26D-05 3.54D-07 93.0 + d= 0,ls=0.0,diis 5 -56.4031235475 -3.80D-08 5.89D-07 3.02D-10 93.2 + + + Total DFT energy = -56.403123547526 + One electron energy = -104.757662772867 + Coulomb energy = 39.666975892390 + Exchange-Corr. energy = -7.600741235800 + Nuclear repulsion energy = 16.288304568749 + + Numeric. integr. density = 9.999999958156 + + Total iterative time = 1.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.424150D+01 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 -0.989766 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.158518D+00 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.458333 1 N s 2 0.433299 1 N s + 1 -0.208363 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.734908D-01 + MO Center= -2.9D-01, 3.3D+00, 1.8D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 -0.513657 1 N px 7 -0.300459 1 N px + 20 0.263562 4 H s + + Vector 4 Occ=2.000000D+00 E=-7.727886D-01 + MO Center= 9.7D-03, 3.3D+00, 1.9D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.390670 1 N py 5 -0.350369 1 N pz + 16 -0.239048 2 H s 8 0.228479 1 N py + 9 -0.205722 1 N pz 18 0.204446 3 H s + + Vector 5 Occ=2.000000D+00 E=-7.663556D-01 + MO Center= -9.1D-03, 3.1D+00, 1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.374492 1 N pz 4 -0.358372 1 N py + 22 0.270575 5 H s 9 -0.222820 1 N pz + 8 -0.212464 1 N py + + Vector 6 Occ=0.000000D+00 E=-2.295030D-01 + MO Center= -6.6D-02, 3.2D+00, 1.7D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.663425 1 N s 23 0.743779 5 H s + 17 0.662669 2 H s 21 0.649348 4 H s + 19 0.648081 3 H s 2 -0.309529 1 N s + + Vector 7 Occ=0.000000D+00 E=-1.613836D-01 + MO Center= 1.3D-01, 2.8D+00, 1.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.433053 5 H s 9 0.660261 1 N pz + 17 -0.583705 2 H s 19 -0.571862 3 H s + 8 0.529020 1 N py 21 -0.478862 4 H s + 5 0.347982 1 N pz 4 0.278591 1 N py + 22 0.248551 5 H s 7 -0.218864 1 N px + + Vector 8 Occ=0.000000D+00 E=-1.523127D-01 + MO Center= 1.2D-01, 3.2D+00, 2.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.403961 2 H s 19 0.978316 3 H s + 8 -0.678549 1 N py 9 0.581193 1 N pz + 21 0.482274 4 H s 4 -0.346915 1 N py + 5 0.297183 1 N pz 16 -0.222042 2 H s + 18 0.152485 3 H s + + Vector 9 Occ=0.000000D+00 E=-1.511464D-01 + MO Center= -5.7D-01, 3.7D+00, 1.7D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.405163 4 H s 19 1.069838 3 H s + 7 -0.867287 1 N px 3 -0.441824 1 N px + 17 0.260766 2 H s 8 -0.225149 1 N py + 20 -0.218712 4 H s 18 0.166847 3 H s + + Vector 10 Occ=0.000000D+00 E= 2.976559D-01 + MO Center= -1.7D-01, 3.1D+00, 1.8D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.039796 1 N py 7 0.782167 1 N px + 18 -0.701501 3 H s 4 -0.415238 1 N py + 20 0.310675 4 H s 3 -0.302422 1 N px + 22 0.244610 5 H s 11 -0.242963 1 N dxy + 16 0.153266 2 H s + + Vector 11 Occ=0.000000D+00 E= 2.990280D-01 + MO Center= 1.2D-02, 3.3D+00, 1.7D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.922178 1 N px 8 0.691375 1 N py + 9 -0.629711 1 N pz 20 -0.585841 4 H s + 16 0.551051 2 H s 3 0.360717 1 N px + 4 -0.274353 1 N py 5 0.243635 1 N pz + 10 -0.163028 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 3.013994D-01 + MO Center= -1.4D-01, 3.3D+00, 1.8D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.120317 1 N pz 22 0.652295 5 H s + 7 -0.514728 1 N px 5 -0.456620 1 N pz + 16 -0.427588 2 H s 8 0.307330 1 N py + 14 0.271466 1 N dyz 20 -0.262623 4 H s + 3 0.206423 1 N px + + Vector 13 Occ=0.000000D+00 E= 5.181822D-01 + MO Center= 1.3D-01, 2.8D+00, 1.2D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.802896 5 H s 9 -1.019319 1 N pz + 8 -0.826808 1 N py 22 0.730938 5 H s + 5 0.637125 1 N pz 4 0.515801 1 N py + 17 0.499532 2 H s 19 0.488392 3 H s + 21 0.430127 4 H s 7 0.367181 1 N px + + Vector 14 Occ=0.000000D+00 E= 5.305519D-01 + MO Center= 3.2D-02, 3.1D+00, 2.2D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.647453 2 H s 8 -1.003774 1 N py + 19 0.976145 3 H s 9 0.916308 1 N pz + 16 0.633872 2 H s 4 0.632322 1 N py + 21 0.621451 4 H s 5 -0.577274 1 N pz + 18 -0.352065 3 H s 7 0.254040 1 N px + + Vector 15 Occ=0.000000D+00 E= 5.321755D-01 + MO Center= -3.8D-01, 3.6D+00, 1.7D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.521808 4 H s 19 -1.308991 3 H s + 7 1.306420 1 N px 3 -0.824193 1 N px + 20 -0.570160 4 H s 18 0.493752 3 H s + 8 0.439432 1 N py 4 -0.277309 1 N py + 17 -0.198345 2 H s 11 0.171853 1 N dxy + + + center of mass + -------------- + x = 0.03777727 y = 5.63221545 z = 2.75558635 + + moments of inertia (a.u.) + ------------------ + 34.436137960193 4.812243298974 5.851888416643 + 4.812243298974 27.025602461063 -11.917576459257 + 5.851888416643 -11.917576459257 22.214559357668 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.171014 0.917665 0.917665 -2.006343 + 1 0 1 0 6.071663 -30.423490 -30.423490 66.918643 + 1 0 0 1 3.287056 -16.533095 -16.533095 36.353245 + + 2 2 0 0 -3.235679 -4.311776 -4.311776 5.387872 + 2 1 1 0 -1.053488 5.592246 5.592246 -12.237980 + 2 1 0 1 -0.573223 3.042591 3.042591 -6.658405 + 2 0 2 0 33.588362 -189.262925 -189.262925 412.114212 + 2 0 1 1 19.963897 -100.608540 -100.608540 221.180977 + 2 0 0 2 7.569112 -58.833138 -58.833138 125.235388 + + + Parallel integral file used 1 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + QM/MM of Lys monomer + + + + charge = 1.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 N -0.186364 6.087144 3.310934 -0.007970 0.012869 0.013282 + 2 H 0.175568 5.241913 5.017200 -0.001585 0.004468 -0.009785 + 3 H 0.798435 7.744075 3.179187 -0.006445 -0.012345 -0.000125 + 4 H -2.077310 6.433151 3.129721 0.013908 -0.002599 0.000719 + 5 H_L 0.401513 4.889497 1.850598 0.002092 -0.002393 -0.004091 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in mm_print_system + out mm_print_system + inqmmm_cons_fixed + in mm_set_solute_force_gen + out mm_set_solute_force_gen + in mm_set_solvent_force + out mm_set_solvent_force + outqmmm_cons_fixed +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.403123548 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403123548 (-.105840E+04 kjoule/mol) + classical energy 0.057951242 (0.152151E+03 kjoule/mol) + total qmmm energy -0.345172306 (-.906250E+03 kjoule/mol) +------------------------------------------------------------------------ + +@ 6 -0.34517231 -2.7D-04 0.00434 0.00000 0.04593 + in qmmm_main + inqmmm_bq_data_reload + outqmmm_bq_data_reload + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 5 5 + i_ig 19 20 + 21 22 16 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 5 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 5.0 434 + H 0.35 45 6.0 434 + H_L 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 93.9 + Time prior to 1st pass: 93.9 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47641678 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.4016111082 -7.27D+01 1.67D-03 1.90D-03 94.4 + d= 0,ls=0.0,diis 2 -56.4019085319 -2.97D-04 4.34D-04 2.21D-04 94.6 + d= 0,ls=0.0,diis 3 -56.4019235554 -1.50D-05 2.06D-04 8.38D-05 94.8 + d= 0,ls=0.0,diis 4 -56.4019310303 -7.47D-06 5.93D-05 9.86D-06 94.9 + d= 0,ls=0.0,diis 5 -56.4019320281 -9.98D-07 4.62D-06 2.00D-08 95.1 + + + Total DFT energy = -56.401932028093 + One electron energy = -104.703914720707 + Coulomb energy = 39.641974550523 + Exchange-Corr. energy = -7.597759015815 + Nuclear repulsion energy = 16.257767157906 + + Numeric. integr. density = 10.000000603116 + + Total iterative time = 1.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.424172D+01 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 -0.989770 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.157467D+00 + MO Center= -9.6D-02, 3.2D+00, 1.8D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.459185 1 N s 2 -0.433205 1 N s + 1 0.208394 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.793207D-01 + MO Center= -1.5D-01, 3.2D+00, 1.9D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.394685 1 N pz 4 -0.260171 1 N py + 16 0.260045 2 H s 3 0.242877 1 N px + 9 0.227000 1 N pz 20 -0.166943 4 H s + 8 -0.150311 1 N py + + Vector 4 Occ=2.000000D+00 E=-7.687242D-01 + MO Center= -9.9D-02, 3.4D+00, 1.7D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 -0.429648 1 N px 4 -0.301334 1 N py + 7 -0.254902 1 N px 18 -0.247352 3 H s + 20 0.185258 4 H s 8 -0.178732 1 N py + + Vector 5 Occ=2.000000D+00 E=-7.616646D-01 + MO Center= -4.5D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.349403 1 N pz 4 0.348448 1 N py + 22 -0.270043 5 H s 8 0.209224 1 N py + 9 0.207521 1 N pz 3 -0.191245 1 N px + + Vector 6 Occ=0.000000D+00 E=-2.308561D-01 + MO Center= -6.5D-02, 3.2D+00, 1.6D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.646144 1 N s 23 0.744544 5 H s + 19 0.707258 3 H s 21 0.665648 4 H s + 17 0.564585 2 H s 2 -0.308478 1 N s + + Vector 7 Occ=0.000000D+00 E=-1.663721D-01 + MO Center= 1.6D-01, 3.0D+00, 1.2D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.368732 5 H s 19 0.832259 3 H s + 8 -0.688090 1 N py 21 0.485805 4 H s + 9 -0.479465 1 N pz 4 -0.369898 1 N py + 5 -0.257116 1 N pz 22 -0.244155 5 H s + 17 0.193269 2 H s 7 0.187655 1 N px + + Vector 8 Occ=0.000000D+00 E=-1.586526D-01 + MO Center= -4.3D-01, 3.7D+00, 1.7D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.264312 4 H s 19 -1.141565 3 H s + 7 0.811251 1 N px 3 0.423394 1 N px + 8 0.322896 1 N py 17 0.229949 2 H s + 23 -0.218226 5 H s 20 0.205061 4 H s + 18 -0.192160 3 H s 4 0.168417 1 N py + + Vector 9 Occ=0.000000D+00 E=-1.420047D-01 + MO Center= -4.4D-02, 2.9D+00, 2.5D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.649158 2 H s 9 0.743547 1 N pz + 21 0.691267 4 H s 8 -0.445320 1 N py + 19 0.391539 3 H s 5 0.368260 1 N pz + 7 0.309791 1 N px 23 0.256328 5 H s + 16 -0.227359 2 H s 6 0.220651 1 N s + + Vector 10 Occ=0.000000D+00 E= 2.948039D-01 + MO Center= -1.7D-01, 3.3D+00, 1.7D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.240996 1 N pz 16 -0.618201 2 H s + 5 -0.488510 1 N pz 22 0.475147 5 H s + 7 -0.291629 1 N px 8 -0.256561 1 N py + 14 0.252697 1 N dyz 18 0.213576 3 H s + + Vector 11 Occ=0.000000D+00 E= 3.022675D-01 + MO Center= -2.4D-02, 3.3D+00, 1.7D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.921633 1 N py 7 -0.909964 1 N px + 20 -0.590498 4 H s 22 0.407472 5 H s + 4 -0.369464 1 N py 3 0.360361 1 N px + 16 0.347470 2 H s 18 -0.202996 3 H s + 9 -0.169664 1 N pz 10 -0.166871 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 3.044252D-01 + MO Center= -1.1D-01, 3.1D+00, 1.8D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.875171 1 N px 8 -0.851029 1 N py + 18 0.653614 3 H s 20 -0.393873 4 H s + 9 -0.376559 1 N pz 4 0.356940 1 N py + 3 0.347003 1 N px 22 -0.306168 5 H s + 11 0.239901 1 N dxy 5 0.153021 1 N pz + + Vector 13 Occ=0.000000D+00 E= 5.132592D-01 + MO Center= 1.4D-01, 2.9D+00, 1.2D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.755615 5 H s 8 -1.023140 1 N py + 9 -0.842838 1 N pz 19 0.760208 3 H s + 22 0.698854 5 H s 4 0.639348 1 N py + 5 0.525360 1 N pz 21 0.447547 4 H s + 7 0.317705 1 N px 18 -0.249886 3 H s + + Vector 14 Occ=0.000000D+00 E= 5.213973D-01 + MO Center= -5.0D-02, 3.7D+00, 1.7D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.535810 3 H s 21 1.182440 4 H s + 7 1.176772 1 N px 3 -0.737939 1 N px + 8 0.635701 1 N py 18 0.628331 3 H s + 20 -0.397075 4 H s 4 -0.395451 1 N py + 23 -0.307845 5 H s 17 0.293715 2 H s + + Vector 15 Occ=0.000000D+00 E= 5.359068D-01 + MO Center= -4.5D-01, 3.3D+00, 1.8D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.290605 4 H s 17 1.219485 2 H s + 9 -0.869369 1 N pz 6 0.679441 1 N s + 7 -0.648906 1 N px 8 0.632821 1 N py + 20 0.631321 4 H s 19 -0.597196 3 H s + 5 0.550772 1 N pz 3 0.407263 1 N px + + + center of mass + -------------- + x = 0.03686445 y = 5.63330788 z = 2.75862325 + + moments of inertia (a.u.) + ------------------ + 34.617944579508 4.761104276588 5.774699490939 + 4.761104276588 27.009931868061 -12.087362740181 + 5.774699490939 -12.087362740181 22.604751047735 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.168031 0.915587 0.915587 -1.999204 + 1 0 1 0 6.083855 -30.445696 -30.445696 66.975247 + 1 0 0 1 3.251344 -16.549399 -16.549399 36.350142 + + 2 2 0 0 -3.186125 -4.344633 -4.344633 5.503141 + 2 1 1 0 -1.003934 5.566881 5.566881 -12.137696 + 2 1 0 1 -0.516603 3.027635 3.027635 -6.571872 + 2 0 2 0 33.793391 -189.569875 -189.569875 412.933141 + 2 0 1 1 19.798128 -100.796886 -100.796886 221.391900 + 2 0 0 2 7.236170 -58.899863 -58.899863 125.035896 + + + Parallel integral file used 1 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + QM/MM of Lys monomer + + + + charge = 1.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 N -0.186999 6.091535 3.322579 -0.005218 -0.008640 0.045174 + 2 H 0.188363 5.242895 4.960990 -0.004833 0.014776 -0.034295 + 3 H 0.818664 7.781070 3.179314 0.002374 0.001927 -0.001477 + 4 H -2.096089 6.426123 3.100244 0.005330 -0.001723 -0.002796 + 5 H_L 0.398849 4.884416 1.851541 0.002346 -0.006341 -0.006606 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in mm_print_system + out mm_print_system + inqmmm_cons_fixed + in mm_set_solute_force_gen + out mm_set_solute_force_gen + in mm_set_solvent_force + out mm_set_solvent_force + outqmmm_cons_fixed +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.401932028 (-.148083E+06 kjoule/mol) + quantum energy adjusted -0.401932028 (-.105527E+04 kjoule/mol) + classical energy 0.057621192 (0.151284E+03 kjoule/mol) + total qmmm energy -0.344310836 (-.903988E+03 kjoule/mol) +------------------------------------------------------------------------ + + in qmmm_main + inqmmm_bq_data_reload + outqmmm_bq_data_reload + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 5 5 + i_ig 19 20 + 21 22 16 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 5 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 5.0 434 + H 0.35 45 6.0 434 + H_L 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 95.8 + Time prior to 1st pass: 95.8 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47641576 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.4028587978 -7.27D+01 1.52D-03 1.55D-03 96.4 + d= 0,ls=0.0,diis 2 -56.4031024745 -2.44D-04 3.90D-04 1.77D-04 96.5 + d= 0,ls=0.0,diis 3 -56.4031145618 -1.21D-05 1.85D-04 6.69D-05 96.7 + d= 0,ls=0.0,diis 4 -56.4031205411 -5.98D-06 5.31D-05 8.03D-06 96.9 + d= 0,ls=0.0,diis 5 -56.4031213485 -8.07D-07 4.13D-06 1.54D-08 97.0 + + + Total DFT energy = -56.403121348499 + One electron energy = -104.752135312433 + Coulomb energy = 39.664306195595 + Exchange-Corr. energy = -7.600419057505 + Nuclear repulsion energy = 16.285126825843 + + Numeric. integr. density = 9.999999693729 + + Total iterative time = 1.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.424153D+01 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.989766 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.158399D+00 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.458445 1 N s 2 -0.433290 1 N s + 1 0.208364 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.737374D-01 + MO Center= -2.3D-01, 3.2D+00, 1.9D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 -0.377477 1 N px 5 -0.316069 1 N pz + 16 -0.223433 2 H s 20 0.223310 4 H s + 7 -0.220877 1 N px 4 0.197778 1 N py + 9 -0.184974 1 N pz + + Vector 4 Occ=2.000000D+00 E=-7.726963D-01 + MO Center= -4.3D-02, 3.4D+00, 1.8D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.353380 1 N px 4 0.333372 1 N py + 18 0.246526 3 H s 5 -0.213407 1 N pz + 7 0.207005 1 N px 8 0.194921 1 N py + + Vector 5 Occ=2.000000D+00 E=-7.659361D-01 + MO Center= -1.3D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.367798 1 N pz 4 0.361851 1 N py + 22 -0.270712 5 H s 9 0.218818 1 N pz + 8 0.214789 1 N py + + Vector 6 Occ=0.000000D+00 E=-2.295664D-01 + MO Center= -6.7D-02, 3.2D+00, 1.7D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.662782 1 N s 23 0.744950 5 H s + 19 0.654050 3 H s 17 0.652373 2 H s + 21 0.651805 4 H s 2 -0.309516 1 N s + + Vector 7 Occ=0.000000D+00 E=-1.617310D-01 + MO Center= 1.2D-01, 2.9D+00, 1.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.429752 5 H s 9 0.627659 1 N pz + 19 -0.616427 3 H s 8 0.561666 1 N py + 17 -0.509632 2 H s 21 -0.509425 4 H s + 5 0.331209 1 N pz 4 0.296253 1 N py + 22 0.248816 5 H s 7 -0.227743 1 N px + + Vector 8 Occ=0.000000D+00 E=-1.521193D-01 + MO Center= 1.2D-01, 3.8D+00, 1.9D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.421520 3 H s 17 0.778483 2 H s + 21 0.731298 4 H s 8 0.605742 1 N py + 7 0.575052 1 N px 9 -0.334214 1 N pz + 4 0.309608 1 N py 3 0.293997 1 N px + 18 -0.223318 3 H s 5 -0.170893 1 N pz + + Vector 9 Occ=0.000000D+00 E=-1.512186D-01 + MO Center= -5.6D-01, 3.1D+00, 2.2D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.276396 4 H s 17 -1.247312 2 H s + 7 0.653254 1 N px 9 0.530335 1 N pz + 3 0.332745 1 N px 8 -0.327676 1 N py + 5 0.270127 1 N pz 20 0.198627 4 H s + 16 -0.194183 2 H s 4 -0.166889 1 N py + + Vector 10 Occ=0.000000D+00 E= 2.981918D-01 + MO Center= -1.8D-01, 3.1D+00, 1.8D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.087593 1 N py 18 -0.707540 3 H s + 7 0.699463 1 N px 4 -0.433764 1 N py + 3 -0.271948 1 N px 20 0.256288 4 H s + 16 0.254264 2 H s 11 -0.240117 1 N dxy + 22 0.203822 5 H s + + Vector 11 Occ=0.000000D+00 E= 2.992113D-01 + MO Center= 1.6D-02, 3.3D+00, 1.6D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.954280 1 N px 9 -0.755365 1 N pz + 20 -0.588391 4 H s 16 0.570636 2 H s + 8 0.510514 1 N py 3 0.371920 1 N px + 5 0.293559 1 N pz 4 -0.199469 1 N py + 10 -0.159660 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 3.009263D-01 + MO Center= -1.3D-01, 3.3D+00, 1.8D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.032125 1 N pz 22 0.676982 5 H s + 7 -0.567764 1 N px 8 0.456540 1 N py + 5 -0.423056 1 N pz 16 -0.345672 2 H s + 20 -0.312358 4 H s 14 0.261337 1 N dyz + 3 0.228906 1 N px 4 -0.196571 1 N py + + Vector 13 Occ=0.000000D+00 E= 5.177747D-01 + MO Center= 1.3D-01, 2.8D+00, 1.2D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.803506 5 H s 9 -0.990255 1 N pz + 8 -0.855979 1 N py 22 0.731708 5 H s + 5 0.618844 1 N pz 4 0.534219 1 N py + 19 0.515319 3 H s 17 0.448308 2 H s + 21 0.448072 4 H s 7 0.375276 1 N px + + Vector 14 Occ=0.000000D+00 E= 5.309354D-01 + MO Center= 9.3D-02, 3.7D+00, 1.8D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.640474 3 H s 8 -0.957426 1 N py + 7 -0.868068 1 N px 17 -0.862159 2 H s + 21 -0.790778 4 H s 18 -0.619876 3 H s + 4 0.603565 1 N py 3 0.547187 1 N px + 9 0.492699 1 N pz 16 0.320663 2 H s + + Vector 15 Occ=0.000000D+00 E= 5.318896D-01 + MO Center= -4.4D-01, 3.1D+00, 2.1D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.444750 4 H s 17 1.404825 2 H s + 7 -1.006096 1 N px 9 -0.810041 1 N pz + 3 0.634596 1 N px 20 0.543273 4 H s + 16 -0.529456 2 H s 5 0.510925 1 N pz + 8 0.495412 1 N py 4 -0.312473 1 N py + + + center of mass + -------------- + x = 0.03769066 y = 5.63231869 z = 2.75587387 + + moments of inertia (a.u.) + ------------------ + 34.452666111747 4.807491373374 5.844558652867 + 4.807491373374 27.023526006091 -11.933570492364 + 5.844558652867 -11.933570492364 22.251209072726 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.170721 0.917474 0.917474 -2.005669 + 1 0 1 0 6.072809 -30.425594 -30.425594 66.923997 + 1 0 0 1 3.283669 -16.534642 -16.534642 36.352952 + + 2 2 0 0 -3.231042 -4.314868 -4.314868 5.398694 + 2 1 1 0 -1.048778 5.589898 5.589898 -12.228574 + 2 1 0 1 -0.567830 3.041186 3.041186 -6.650203 + 2 0 2 0 33.607565 -189.291984 -189.291984 412.191533 + 2 0 1 1 19.948156 -100.626366 -100.626366 221.200887 + 2 0 0 2 7.537366 -58.839364 -58.839364 125.216095 + + + Parallel integral file used 1 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + QM/MM of Lys monomer + + + + charge = 1.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 N -0.186424 6.087559 3.312036 -0.007809 0.010871 0.016142 + 2 H 0.176778 5.242006 5.011883 -0.001832 0.005330 -0.011947 + 3 H 0.800349 7.747575 3.179199 -0.005561 -0.010917 -0.000252 + 4 H -2.079086 6.432487 3.126933 0.013085 -0.002513 0.000399 + 5 H_L 0.401260 4.889016 1.850688 0.002117 -0.002771 -0.004341 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in mm_print_system + out mm_print_system + inqmmm_cons_fixed + in mm_set_solute_force_gen + out mm_set_solute_force_gen + in mm_set_solvent_force + out mm_set_solvent_force + outqmmm_cons_fixed +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.403121348 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403121348 (-.105840E+04 kjoule/mol) + classical energy 0.057852090 (0.151891E+03 kjoule/mol) + total qmmm energy -0.345269258 (-.906504E+03 kjoule/mol) +------------------------------------------------------------------------ + +@ 8 -0.34526926 -9.7D-05 0.00372 0.00000 0.00545 + in qmmm_main + inqmmm_bq_data_reload + outqmmm_bq_data_reload + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 5 5 + i_ig 19 20 + 21 22 16 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 5 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 5.0 434 + H 0.35 45 6.0 434 + H_L 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 97.7 + Time prior to 1st pass: 97.7 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47641576 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.4030275396 -7.27D+01 3.20D-04 6.82D-05 98.3 + d= 0,ls=0.0,diis 2 -56.4030369694 -9.43D-06 1.22D-04 1.29D-05 98.4 + d= 0,ls=0.0,diis 3 -56.4030373406 -3.71D-07 5.80D-05 1.01D-05 98.6 + d= 0,ls=0.0,diis 4 -56.4030383313 -9.91D-07 7.93D-06 1.23D-07 98.8 + + + Total DFT energy = -56.403038331349 + One electron energy = -104.730903616205 + Coulomb energy = 39.654082175079 + Exchange-Corr. energy = -7.599184621594 + Nuclear repulsion energy = 16.272967731372 + + Numeric. integr. density = 9.999999113532 + + Total iterative time = 1.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.424164D+01 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 -0.989768 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.157956D+00 + MO Center= -9.8D-02, 3.2D+00, 1.8D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.458851 1 N s 2 -0.433251 1 N s + 1 0.208366 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.747598D-01 + MO Center= -2.3D-01, 3.2D+00, 1.9D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 -0.369586 1 N px 5 -0.319785 1 N pz + 16 -0.226527 2 H s 20 0.220472 4 H s + 7 -0.216199 1 N px 4 0.205747 1 N py + 9 -0.187040 1 N pz + + Vector 4 Occ=2.000000D+00 E=-7.723810D-01 + MO Center= -2.9D-02, 3.4D+00, 1.8D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.374430 1 N py 3 0.342515 1 N px + 18 0.259854 3 H s 8 0.219412 1 N py + 7 0.200602 1 N px 5 -0.155010 1 N pz + + Vector 5 Occ=2.000000D+00 E=-7.641898D-01 + MO Center= -3.1D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.393028 1 N pz 4 -0.313602 1 N py + 22 0.272182 5 H s 9 -0.233971 1 N pz + 8 -0.186837 1 N py 3 0.165475 1 N px + + Vector 6 Occ=0.000000D+00 E=-2.298648D-01 + MO Center= -6.3D-02, 3.2D+00, 1.7D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.659479 1 N s 23 -0.750970 5 H s + 19 -0.652820 3 H s 21 -0.648439 4 H s + 17 -0.647071 2 H s 2 0.309391 1 N s + + Vector 7 Occ=0.000000D+00 E=-1.632348D-01 + MO Center= 9.4D-02, 2.8D+00, 1.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.417763 5 H s 9 0.633668 1 N pz + 19 -0.562333 3 H s 21 -0.546329 4 H s + 17 -0.535331 2 H s 8 0.534853 1 N py + 5 0.336067 1 N pz 4 0.284105 1 N py + 7 -0.252122 1 N px 22 0.250183 5 H s + + Vector 8 Occ=0.000000D+00 E=-1.522011D-01 + MO Center= 9.1D-02, 3.8D+00, 1.8D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.441901 3 H s 21 0.789546 4 H s + 17 0.678571 2 H s 8 0.608343 1 N py + 7 0.604151 1 N px 4 0.311125 1 N py + 3 0.308604 1 N px 9 -0.272455 1 N pz + 18 -0.226687 3 H s + + Vector 9 Occ=0.000000D+00 E=-1.505117D-01 + MO Center= -5.0D-01, 3.1D+00, 2.2D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.298800 2 H s 21 -1.227031 4 H s + 7 -0.616930 1 N px 9 -0.553154 1 N pz + 8 0.364760 1 N py 3 -0.313907 1 N px + 5 -0.281414 1 N pz 16 0.200157 2 H s + 20 -0.189208 4 H s 4 0.185574 1 N py + + Vector 10 Occ=0.000000D+00 E= 2.981474D-01 + MO Center= -1.3D-01, 3.1D+00, 1.7D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.904171 1 N px 9 0.728526 1 N pz + 8 -0.581927 1 N py 18 0.530721 3 H s + 16 -0.406958 2 H s 20 -0.400889 4 H s + 3 0.359623 1 N px 5 -0.295744 1 N pz + 22 0.252170 5 H s 4 0.221072 1 N py + + Vector 11 Occ=0.000000D+00 E= 3.002827D-01 + MO Center= -1.8D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.039644 1 N py 9 0.695557 1 N pz + 22 0.655910 5 H s 18 -0.473324 3 H s + 4 -0.426545 1 N py 5 -0.296093 1 N pz + 14 0.213002 1 N dyz 11 -0.173968 1 N dxy + + Vector 12 Occ=0.000000D+00 E= 3.009271D-01 + MO Center= 1.6D-02, 3.3D+00, 1.6D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.951807 1 N px 9 0.790223 1 N pz + 20 0.581925 4 H s 16 -0.578779 2 H s + 8 -0.492318 1 N py 3 -0.367723 1 N px + 5 -0.304989 1 N pz 4 0.189964 1 N py + 10 0.158666 1 N dxx + + Vector 13 Occ=0.000000D+00 E= 5.159303D-01 + MO Center= 1.3D-01, 2.8D+00, 1.2D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.806502 5 H s 9 0.994144 1 N pz + 8 0.833746 1 N py 22 -0.735364 5 H s + 5 -0.621319 1 N pz 4 -0.520430 1 N py + 19 -0.472856 3 H s 21 -0.458981 4 H s + 17 -0.451936 2 H s 7 -0.394480 1 N px + + Vector 14 Occ=0.000000D+00 E= 5.307756D-01 + MO Center= 5.7D-02, 3.7D+00, 1.8D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.650986 3 H s 7 -0.935552 1 N px + 8 -0.934401 1 N py 21 -0.890345 4 H s + 17 -0.735872 2 H s 18 -0.625454 3 H s + 3 0.589741 1 N px 4 0.588932 1 N py + 9 0.404008 1 N pz 20 0.330067 4 H s + + Vector 15 Occ=0.000000D+00 E= 5.324617D-01 + MO Center= -4.0D-01, 3.1D+00, 2.1D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.464402 2 H s 21 1.379247 4 H s + 7 0.934539 1 N px 9 0.846351 1 N pz + 3 -0.589747 1 N px 8 -0.569425 1 N py + 16 0.550965 2 H s 5 -0.534143 1 N pz + 20 -0.522352 4 H s 4 0.359348 1 N py + + + center of mass + -------------- + x = 0.03718113 y = 5.63326529 z = 2.75735443 + + moments of inertia (a.u.) + ------------------ + 34.575572784406 4.808992863561 5.795697271429 + 4.808992863561 27.041758307354 -11.984694156129 + 5.795697271429 -11.984694156129 22.344721544309 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.167978 0.916259 0.916259 -2.000497 + 1 0 1 0 6.068740 -30.436801 -30.436801 66.942342 + 1 0 0 1 3.277987 -16.544181 -16.544181 36.366349 + + 2 2 0 0 -3.229871 -4.317299 -4.317299 5.404727 + 2 1 1 0 -1.029740 5.584734 5.584734 -12.199208 + 2 1 0 1 -0.534667 3.030680 3.030680 -6.596027 + 2 0 2 0 33.571358 -189.437000 -189.437000 412.445359 + 2 0 1 1 19.894019 -100.721253 -100.721253 221.336526 + 2 0 0 2 7.486909 -58.901183 -58.901183 125.289276 + + + Parallel integral file used 1 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + QM/MM of Lys monomer + + + + charge = 1.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 N -0.186823 6.091450 3.315867 -0.008872 0.012757 0.019299 + 2 H 0.186387 5.233789 5.006478 -0.001068 0.004865 -0.012724 + 3 H 0.800771 7.752049 3.181661 -0.005254 -0.010463 -0.000341 + 4 H -2.079586 6.428982 3.116197 0.013001 -0.002683 -0.000738 + 5 H_L 0.399693 4.887374 1.850947 0.002194 -0.004476 -0.005496 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in mm_print_system + out mm_print_system + inqmmm_cons_fixed + in mm_set_solute_force_gen + out mm_set_solute_force_gen + in mm_set_solvent_force + out mm_set_solvent_force + outqmmm_cons_fixed +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.403038331 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403038331 (-.105818E+04 kjoule/mol) + classical energy 0.057568377 (0.151146E+03 kjoule/mol) + total qmmm energy -0.345469954 (-.907031E+03 kjoule/mol) +------------------------------------------------------------------------ + +@ 9 -0.34546995 -2.0D-04 0.00296 0.00000 0.02969 + in qmmm_main + inqmmm_bq_data_reload + outqmmm_bq_data_reload + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 5 5 + i_ig 19 20 + 21 22 16 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 5 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 5.0 434 + H 0.35 45 6.0 434 + H_L 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 99.5 + Time prior to 1st pass: 99.5 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47644454 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.4031230731 -7.27D+01 5.16D-04 1.88D-04 100.0 + d= 0,ls=0.0,diis 2 -56.4031492464 -2.62D-05 1.66D-04 2.36D-05 100.2 + d= 0,ls=0.0,diis 3 -56.4031503610 -1.11D-06 7.72D-05 1.53D-05 100.4 + d= 0,ls=0.0,diis 4 -56.4031518294 -1.47D-06 1.58D-05 6.15D-07 100.5 + d= 0,ls=0.0,diis 5 -56.4031518945 -6.52D-08 4.49D-07 2.42D-10 100.7 + + + Total DFT energy = -56.403151894549 + One electron energy = -104.754523386261 + Coulomb energy = 39.665521485501 + Exchange-Corr. energy = -7.600564593070 + Nuclear repulsion energy = 16.286414599280 + + Numeric. integr. density = 9.999999730341 + + Total iterative time = 1.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.424151D+01 + MO Center= -9.8D-02, 3.2D+00, 1.8D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.989766 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.158447D+00 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.458381 1 N s 2 -0.433291 1 N s + 1 0.208361 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.730696D-01 + MO Center= -2.9D-01, 3.3D+00, 1.8D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.513385 1 N px 7 0.300337 1 N px + 20 -0.262572 4 H s + + Vector 4 Occ=2.000000D+00 E=-7.724603D-01 + MO Center= 9.7D-03, 3.3D+00, 1.9D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -0.397693 1 N py 5 0.344212 1 N pz + 16 0.238476 2 H s 8 -0.232660 1 N py + 18 -0.205253 3 H s 9 0.202027 1 N pz + + Vector 5 Occ=2.000000D+00 E=-7.669322D-01 + MO Center= -1.2D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.380133 1 N pz 4 -0.349957 1 N py + 22 0.271206 5 H s 9 -0.226149 1 N pz + 8 -0.207589 1 N py + + Vector 6 Occ=0.000000D+00 E=-2.295394D-01 + MO Center= -6.8D-02, 3.2D+00, 1.7D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.663102 1 N s 23 -0.744336 5 H s + 17 -0.661178 2 H s 21 -0.649280 4 H s + 19 -0.648652 3 H s 2 0.309573 1 N s + + Vector 7 Occ=0.000000D+00 E=-1.610909D-01 + MO Center= 1.2D-01, 2.8D+00, 1.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.433722 5 H s 9 -0.663060 1 N pz + 17 0.587707 2 H s 19 0.561657 3 H s + 8 -0.525709 1 N py 21 0.487893 4 H s + 5 -0.349064 1 N pz 4 -0.276601 1 N py + 22 -0.248185 5 H s 7 0.224283 1 N px + + Vector 8 Occ=0.000000D+00 E=-1.524429D-01 + MO Center= 1.1D-01, 3.2D+00, 2.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.405372 2 H s 19 -0.966164 3 H s + 8 0.677597 1 N py 9 -0.578934 1 N pz + 21 -0.499525 4 H s 4 0.346625 1 N py + 5 -0.296184 1 N pz 16 0.222554 2 H s + 18 -0.151009 3 H s + + Vector 9 Occ=0.000000D+00 E=-1.514064D-01 + MO Center= -5.5D-01, 3.7D+00, 1.7D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.394582 4 H s 19 -1.084584 3 H s + 7 0.863353 1 N px 3 0.440231 1 N px + 17 -0.248041 2 H s 8 0.237304 1 N py + 20 0.217687 4 H s 18 -0.169693 3 H s + + Vector 10 Occ=0.000000D+00 E= 2.976579D-01 + MO Center= -1.4D-01, 3.1D+00, 1.8D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.922947 1 N py 7 0.922081 1 N px + 18 -0.686100 3 H s 20 0.395381 4 H s + 4 -0.366797 1 N py 3 -0.359046 1 N px + 11 -0.236996 1 N dxy 16 0.152370 2 H s + + Vector 11 Occ=0.000000D+00 E= 2.986809D-01 + MO Center= -1.7D-02, 3.3D+00, 1.6D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.803226 1 N px 8 0.747170 1 N py + 9 -0.716230 1 N pz 16 0.597138 2 H s + 20 -0.532235 4 H s 3 0.314840 1 N px + 4 -0.295706 1 N py 5 0.279339 1 N pz + 18 -0.154918 3 H s 10 -0.152848 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 3.018707D-01 + MO Center= -1.4D-01, 3.3D+00, 1.8D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.066560 1 N pz 22 0.689680 5 H s + 8 0.498685 1 N py 7 -0.471843 1 N px + 5 -0.435742 1 N pz 16 -0.358127 2 H s + 14 0.269598 1 N dyz 20 -0.259423 4 H s + 4 -0.210587 1 N py 3 0.190208 1 N px + + Vector 13 Occ=0.000000D+00 E= 5.183314D-01 + MO Center= 1.3D-01, 2.8D+00, 1.2D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.802802 5 H s 9 -1.020905 1 N pz + 8 -0.823862 1 N py 22 0.732696 5 H s + 5 0.637644 1 N pz 4 0.513766 1 N py + 17 0.499124 2 H s 19 0.480543 3 H s + 21 0.435397 4 H s 7 0.371977 1 N px + + Vector 14 Occ=0.000000D+00 E= 5.304667D-01 + MO Center= 2.9D-02, 3.1D+00, 2.2D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.645774 2 H s 8 1.003612 1 N py + 19 -0.974197 3 H s 9 -0.914419 1 N pz + 4 -0.632185 1 N py 16 -0.631272 2 H s + 21 -0.630774 4 H s 5 0.576202 1 N pz + 18 0.352949 3 H s 7 -0.261291 1 N px + + Vector 15 Occ=0.000000D+00 E= 5.319061D-01 + MO Center= -3.8D-01, 3.6D+00, 1.7D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.517921 4 H s 19 -1.314578 3 H s + 7 1.303699 1 N px 3 -0.822333 1 N px + 20 -0.568281 4 H s 18 0.495741 3 H s + 8 0.447211 1 N py 4 -0.282167 1 N py + 17 -0.193812 2 H s 11 0.172309 1 N dxy + + + center of mass + -------------- + x = 0.03714317 y = 5.63440697 z = 2.75835470 + + moments of inertia (a.u.) + ------------------ + 34.497610616048 4.796573417807 5.829108251228 + 4.796573417807 27.013529778179 -11.960889301205 + 5.829108251228 -11.960889301205 22.221789924137 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.172996 0.915672 0.915672 -2.004340 + 1 0 1 0 6.076320 -30.438236 -30.438236 66.952792 + 1 0 0 1 3.293838 -16.549704 -16.549704 36.393246 + + 2 2 0 0 -3.240956 -4.309574 -4.309574 5.378193 + 2 1 1 0 -1.067567 5.583176 5.583176 -12.233918 + 2 1 0 1 -0.583313 3.039572 3.039572 -6.662456 + 2 0 2 0 33.650974 -189.444958 -189.444958 412.540889 + 2 0 1 1 20.030898 -100.761877 -100.761877 221.554653 + 2 0 0 2 7.614605 -58.943411 -58.943411 125.501428 + + + Parallel integral file used 1 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + QM/MM of Lys monomer + + + + charge = 1.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 N -0.185329 6.089637 3.313287 -0.007279 0.012265 0.012596 + 2 H 0.175816 5.247354 5.020961 -0.001787 0.004758 -0.009759 + 3 H 0.795403 7.750012 3.187178 -0.006576 -0.011960 0.000285 + 4 H -2.077255 6.437388 3.139344 0.013694 -0.002415 0.000961 + 5 H_L 0.399001 4.890577 1.852753 0.001948 -0.002647 -0.004082 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in mm_print_system + out mm_print_system + inqmmm_cons_fixed + in mm_set_solute_force_gen + out mm_set_solute_force_gen + in mm_set_solvent_force + out mm_set_solvent_force + outqmmm_cons_fixed +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.403151895 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403151895 (-.105848E+04 kjoule/mol) + classical energy 0.057562137 (0.151129E+03 kjoule/mol) + total qmmm energy -0.345589757 (-.907346E+03 kjoule/mol) +------------------------------------------------------------------------ + +@ 10 -0.34558976 -1.2D-04 0.00349 0.00000 0.02474 + in qmmm_main + inqmmm_bq_data_reload + outqmmm_bq_data_reload + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 5 5 + i_ig 19 20 + 21 22 16 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 5 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 5.0 434 + H 0.35 45 6.0 434 + H_L 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 101.4 + Time prior to 1st pass: 101.4 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47641495 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.4016047368 -7.27D+01 1.71D-03 2.03D-03 101.9 + d= 0,ls=0.0,diis 2 -56.4019181308 -3.13D-04 4.14D-04 1.87D-04 102.1 + d= 0,ls=0.0,diis 3 -56.4019331543 -1.50D-05 1.80D-04 5.54D-05 102.3 + d= 0,ls=0.0,diis 4 -56.4019378501 -4.70D-06 5.94D-05 1.05D-05 102.4 + d= 0,ls=0.0,diis 5 -56.4019388969 -1.05D-06 4.10D-06 1.89D-08 102.6 + d= 0,ls=0.0,diis 6 -56.4019388994 -2.49D-09 3.72D-07 1.30D-10 102.8 + + + Total DFT energy = -56.401938899403 + One electron energy = -104.720075791875 + Coulomb energy = 39.649314453170 + Exchange-Corr. energy = -7.598635622364 + Nuclear repulsion energy = 16.267458061666 + + Numeric. integr. density = 9.999999780579 + + Total iterative time = 1.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.424168D+01 + MO Center= -1.0D-01, 3.2D+00, 1.8D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 -0.989768 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.157840D+00 + MO Center= -9.6D-02, 3.2D+00, 1.8D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.458939 1 N s 2 -0.433220 1 N s + 1 0.208391 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.798237D-01 + MO Center= -1.5D-01, 3.2D+00, 1.9D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.385924 1 N pz 4 -0.261684 1 N py + 16 0.257940 2 H s 3 0.254616 1 N px + 9 0.222267 1 N pz 20 -0.172280 4 H s + 8 -0.151313 1 N py + + Vector 4 Occ=2.000000D+00 E=-7.701719D-01 + MO Center= -1.0D-01, 3.4D+00, 1.7D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.433592 1 N px 4 0.289524 1 N py + 7 0.256664 1 N px 18 0.244382 3 H s + 20 -0.187265 4 H s 8 0.171271 1 N py + + Vector 5 Occ=2.000000D+00 E=-7.606269D-01 + MO Center= -3.4D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.357578 1 N py 5 0.353590 1 N pz + 22 -0.270491 5 H s 8 0.214527 1 N py + 9 0.210134 1 N pz 3 -0.165765 1 N px + + Vector 6 Occ=0.000000D+00 E=-2.306002D-01 + MO Center= -5.8D-02, 3.2D+00, 1.6D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.648994 1 N s 23 0.750342 5 H s + 19 0.701150 3 H s 21 0.660092 4 H s + 17 0.574056 2 H s 2 -0.308379 1 N s + + Vector 7 Occ=0.000000D+00 E=-1.669642D-01 + MO Center= 1.6D-01, 3.0D+00, 1.2D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.369876 5 H s 19 -0.812325 3 H s + 8 0.671925 1 N py 9 0.495019 1 N pz + 21 -0.492089 4 H s 4 0.361775 1 N py + 5 0.265998 1 N pz 22 0.246445 5 H s + 17 -0.236721 2 H s 7 -0.189171 1 N px + + Vector 8 Occ=0.000000D+00 E=-1.570966D-01 + MO Center= -3.9D-01, 3.7D+00, 1.7D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.247872 4 H s 19 1.170185 3 H s + 7 -0.805073 1 N px 3 -0.417970 1 N px + 8 -0.344202 1 N py 17 -0.265154 2 H s + 23 0.204932 5 H s 20 -0.199615 4 H s + 18 0.193999 3 H s 4 -0.178600 1 N py + + Vector 9 Occ=0.000000D+00 E=-1.424893D-01 + MO Center= -7.1D-02, 2.9D+00, 2.5D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.627404 2 H s 21 -0.742855 4 H s + 9 -0.727713 1 N pz 8 0.454327 1 N py + 19 -0.390473 3 H s 5 -0.360892 1 N pz + 7 -0.336090 1 N px 16 0.226121 2 H s + 4 0.224933 1 N py 23 -0.222929 5 H s + + Vector 10 Occ=0.000000D+00 E= 2.950535D-01 + MO Center= -1.7D-01, 3.3D+00, 1.8D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.227781 1 N pz 16 -0.572226 2 H s + 22 0.546172 5 H s 5 -0.491209 1 N pz + 7 -0.339395 1 N px 14 0.264353 1 N dyz + 20 -0.165547 4 H s 3 0.155686 1 N px + + Vector 11 Occ=0.000000D+00 E= 3.016999D-01 + MO Center= -1.0D-01, 3.3D+00, 1.7D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.144515 1 N py 7 -0.581671 1 N px + 4 -0.459839 1 N py 20 -0.437450 4 H s + 16 0.406580 2 H s 18 -0.405331 3 H s + 22 0.393855 5 H s 9 -0.257876 1 N pz + 3 0.225875 1 N px 15 0.154088 1 N dzz + + Vector 12 Occ=0.000000D+00 E= 3.039248D-01 + MO Center= -3.4D-02, 3.1D+00, 1.8D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.119511 1 N px 18 -0.578267 3 H s + 8 0.566621 1 N py 20 0.548218 4 H s + 3 -0.439512 1 N px 9 0.350049 1 N pz + 4 -0.240583 1 N py 11 -0.216434 1 N dxy + 22 0.158489 5 H s + + Vector 13 Occ=0.000000D+00 E= 5.127059D-01 + MO Center= 1.4D-01, 2.8D+00, 1.2D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.774243 5 H s 8 -0.989779 1 N py + 9 -0.868969 1 N pz 22 0.709524 5 H s + 19 0.702619 3 H s 4 0.618895 1 N py + 5 0.542397 1 N pz 21 0.444610 4 H s + 7 0.329315 1 N px 17 0.259671 2 H s + + Vector 14 Occ=0.000000D+00 E= 5.231344D-01 + MO Center= -1.7D-02, 3.7D+00, 1.7D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.570986 3 H s 7 -1.151753 1 N px + 21 -1.141132 4 H s 3 0.723315 1 N px + 8 -0.679176 1 N py 18 -0.642044 3 H s + 4 0.422947 1 N py 20 0.381855 4 H s + 17 -0.321291 2 H s 9 0.274978 1 N pz + + Vector 15 Occ=0.000000D+00 E= 5.371043D-01 + MO Center= -4.5D-01, 3.3D+00, 1.8D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.314312 4 H s 17 1.265607 2 H s + 9 -0.864412 1 N pz 7 -0.690011 1 N px + 8 0.653827 1 N py 20 0.622614 4 H s + 6 0.603410 1 N s 19 -0.564490 3 H s + 5 0.550385 1 N pz 3 0.433301 1 N px + + + center of mass + -------------- + x = 0.03605481 y = 5.63576957 z = 2.76161469 + + moments of inertia (a.u.) + ------------------ + 34.591090995826 4.736349949436 5.757253920080 + 4.736349949436 27.017093517478 -12.042056371222 + 5.757253920080 -12.042056371222 22.537652916351 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.162619 0.915217 0.915217 -1.993053 + 1 0 1 0 6.078362 -30.454015 -30.454015 66.986393 + 1 0 0 1 3.248609 -16.564190 -16.564190 36.376989 + + 2 2 0 0 -3.184294 -4.341480 -4.341480 5.498665 + 2 1 1 0 -0.966714 5.565693 5.565693 -12.098101 + 2 1 0 1 -0.495832 3.028966 3.028966 -6.553764 + 2 0 2 0 33.714025 -189.664160 -189.664160 413.042346 + 2 0 1 1 19.741297 -100.906912 -100.906912 221.555120 + 2 0 0 2 7.221772 -58.999770 -58.999770 125.221312 + + + Parallel integral file used 1 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + QM/MM of Lys monomer + + + + charge = 1.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 N -0.188214 6.094880 3.327207 -0.008007 -0.004481 0.044691 + 2 H 0.194858 5.237367 4.964305 -0.004293 0.013270 -0.032457 + 3 H 0.824439 7.773220 3.167872 0.001940 -0.000089 -0.002273 + 4 H -2.091765 6.423867 3.100312 0.007698 -0.002552 -0.003038 + 5 H_L 0.396915 4.887780 1.854054 0.002663 -0.006148 -0.006923 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in mm_print_system + out mm_print_system + inqmmm_cons_fixed + in mm_set_solute_force_gen + out mm_set_solute_force_gen + in mm_set_solvent_force + out mm_set_solvent_force + outqmmm_cons_fixed +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.401938899 (-.148083E+06 kjoule/mol) + quantum energy adjusted -0.401938899 (-.105529E+04 kjoule/mol) + classical energy 0.057106367 (0.149933E+03 kjoule/mol) + total qmmm energy -0.344832532 (-.905358E+03 kjoule/mol) +------------------------------------------------------------------------ + + in qmmm_main + inqmmm_bq_data_reload + outqmmm_bq_data_reload + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 5 5 + i_ig 19 20 + 21 22 16 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 5 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 5.0 434 + H 0.35 45 6.0 434 + H_L 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 103.4 + Time prior to 1st pass: 103.4 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47641566 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.4028628496 -7.27D+01 1.56D-03 1.67D-03 104.0 + d= 0,ls=0.0,diis 2 -56.4031203025 -2.57D-04 3.70D-04 1.50D-04 104.2 + d= 0,ls=0.0,diis 3 -56.4031326971 -1.24D-05 1.58D-04 4.13D-05 104.4 + d= 0,ls=0.0,diis 4 -56.4031361378 -3.44D-06 5.33D-05 8.53D-06 104.5 + d= 0,ls=0.0,diis 5 -56.4031369886 -8.51D-07 3.61D-06 1.46D-08 104.7 + + + Total DFT energy = -56.403136988634 + One electron energy = -104.751260922573 + Coulomb energy = 39.663890474688 + Exchange-Corr. energy = -7.600369548336 + Nuclear repulsion energy = 16.284603007588 + + Numeric. integr. density = 10.000000149061 + + Total iterative time = 1.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.424153D+01 + MO Center= -9.8D-02, 3.2D+00, 1.8D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.989766 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.158379D+00 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.458452 1 N s 2 0.433288 1 N s + 1 -0.208363 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.734476D-01 + MO Center= -2.4D-01, 3.2D+00, 1.9D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.383294 1 N px 5 0.311974 1 N pz + 20 -0.225358 4 H s 7 0.224263 1 N px + 16 0.221236 2 H s 4 -0.193191 1 N py + 9 0.182572 1 N pz + + Vector 4 Occ=2.000000D+00 E=-7.725130D-01 + MO Center= -3.7D-02, 3.4D+00, 1.8D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.345188 1 N px 4 0.343028 1 N py + 18 0.248551 3 H s 5 -0.211635 1 N pz + 7 0.202182 1 N px 8 0.200628 1 N py + + Vector 5 Occ=2.000000D+00 E=-7.663550D-01 + MO Center= -1.5D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.372262 1 N pz 4 -0.355162 1 N py + 22 0.271234 5 H s 9 -0.221472 1 N pz + 8 -0.210892 1 N py + + Vector 6 Occ=0.000000D+00 E=-2.295805D-01 + MO Center= -6.7D-02, 3.2D+00, 1.7D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.662597 1 N s 23 -0.745830 5 H s + 19 -0.653904 3 H s 17 -0.652145 2 H s + 21 -0.651016 4 H s 2 0.309534 1 N s + + Vector 7 Occ=0.000000D+00 E=-1.615303D-01 + MO Center= 1.2D-01, 2.9D+00, 1.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.430124 5 H s 9 -0.632292 1 N pz + 19 0.606503 3 H s 8 -0.556952 1 N py + 17 0.518576 2 H s 21 0.513757 4 H s + 5 -0.333386 1 N pz 4 -0.293577 1 N py + 22 -0.248587 5 H s 7 0.230489 1 N px + + Vector 8 Occ=0.000000D+00 E=-1.521832D-01 + MO Center= 1.5D-01, 3.8D+00, 1.9D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.424403 3 H s 17 0.814668 2 H s + 21 0.685197 4 H s 8 0.620708 1 N py + 7 0.550788 1 N px 9 -0.346548 1 N pz + 4 0.317328 1 N py 3 0.281633 1 N px + 18 -0.224084 3 H s 5 -0.177200 1 N pz + + Vector 9 Occ=0.000000D+00 E=-1.513632D-01 + MO Center= -5.8D-01, 3.1D+00, 2.2D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.300289 4 H s 17 -1.219505 2 H s + 7 0.672301 1 N px 9 0.516741 1 N pz + 3 0.342669 1 N px 8 -0.308281 1 N py + 5 0.263366 1 N pz 20 0.202684 4 H s + 16 -0.190264 2 H s 4 -0.157108 1 N py + + Vector 10 Occ=0.000000D+00 E= 2.981324D-01 + MO Center= -1.7D-01, 3.1D+00, 1.7D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.010725 1 N py 7 -0.788009 1 N px + 18 0.697300 3 H s 4 0.401273 1 N py + 20 -0.308266 4 H s 3 0.307860 1 N px + 16 -0.276543 2 H s 9 0.245281 1 N pz + 11 0.234813 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 2.988895D-01 + MO Center= 1.0D-02, 3.3D+00, 1.6D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.928178 1 N px 9 -0.765413 1 N pz + 16 0.580708 2 H s 20 -0.577964 4 H s + 8 0.535943 1 N py 3 0.362302 1 N px + 5 0.298121 1 N pz 4 -0.209815 1 N py + 10 -0.157842 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 3.013385D-01 + MO Center= -1.3D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.005557 1 N pz 22 -0.698595 5 H s + 8 -0.589315 1 N py 7 0.484245 1 N px + 5 0.412799 1 N pz 16 0.307723 2 H s + 20 0.281029 4 H s 14 -0.261581 1 N dyz + 4 0.248137 1 N py 3 -0.196380 1 N px + + Vector 13 Occ=0.000000D+00 E= 5.178529D-01 + MO Center= 1.3D-01, 2.8D+00, 1.2D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.803721 5 H s 9 -0.994277 1 N pz + 8 -0.851014 1 N py 22 0.733283 5 H s + 5 0.621003 1 N pz 4 0.530959 1 N py + 19 0.506637 3 H s 17 0.452398 2 H s + 21 0.449220 4 H s 7 0.377230 1 N px + + Vector 14 Occ=0.000000D+00 E= 5.308921D-01 + MO Center= 1.1D-01, 3.6D+00, 1.9D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.639796 3 H s 8 -0.980022 1 N py + 17 -0.914458 2 H s 7 -0.825770 1 N px + 21 -0.732449 4 H s 18 -0.619557 3 H s + 4 0.617798 1 N py 3 0.520505 1 N px + 9 0.520081 1 N pz 16 0.340130 2 H s + + Vector 15 Occ=0.000000D+00 E= 5.317753D-01 + MO Center= -4.6D-01, 3.1D+00, 2.1D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.474023 4 H s 17 1.371145 2 H s + 7 -1.040287 1 N px 9 -0.788247 1 N pz + 3 0.656120 1 N px 20 0.553250 4 H s + 16 -0.517207 2 H s 5 0.497152 1 N pz + 8 0.458387 1 N py 4 -0.289090 1 N py + + + center of mass + -------------- + x = 0.03704128 y = 5.63453432 z = 2.75865964 + + moments of inertia (a.u.) + ------------------ + 34.505597446623 4.790990023601 5.822251757815 + 4.790990023601 27.013078674690 -11.968349156948 + 5.822251757815 -11.968349156948 22.251082469660 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.172014 0.915636 0.915636 -2.003285 + 1 0 1 0 6.076505 -30.439714 -30.439714 66.955933 + 1 0 0 1 3.289619 -16.551054 -16.551054 36.391726 + + 2 2 0 0 -3.235672 -4.312501 -4.312501 5.389331 + 2 1 1 0 -1.058099 5.581586 5.581586 -12.221270 + 2 1 0 1 -0.575050 3.038565 3.038565 -6.652179 + 2 0 2 0 33.656782 -189.465452 -189.465452 412.587686 + 2 0 1 1 20.003835 -100.775382 -100.775382 221.554600 + 2 0 0 2 7.577774 -58.948459 -58.948459 125.474691 + + + Parallel integral file used 1 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + QM/MM of Lys monomer + + + + charge = 1.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 N -0.185599 6.090127 3.314588 -0.007446 0.010754 0.015475 + 2 H 0.177596 5.246421 5.015664 -0.001965 0.005452 -0.011767 + 3 H 0.798117 7.752182 3.185373 -0.005750 -0.010794 0.000055 + 4 H -2.078611 6.436124 3.135695 0.013142 -0.002432 0.000598 + 5 H_L 0.398805 4.890315 1.852875 0.002020 -0.002979 -0.004361 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in mm_print_system + out mm_print_system + inqmmm_cons_fixed + in mm_set_solute_force_gen + out mm_set_solute_force_gen + in mm_set_solvent_force + out mm_set_solvent_force + outqmmm_cons_fixed +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.403136989 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403136989 (-.105844E+04 kjoule/mol) + classical energy 0.057489875 (0.150940E+03 kjoule/mol) + total qmmm energy -0.345647114 (-.907496E+03 kjoule/mol) +------------------------------------------------------------------------ + +@ 12 -0.34564711 -5.7D-05 0.00298 0.00000 0.00567 + in qmmm_main + inqmmm_bq_data_reload + outqmmm_bq_data_reload + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 5 5 + i_ig 19 20 + 21 22 16 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 5 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 5.0 434 + H 0.35 45 6.0 434 + H_L 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 105.4 + Time prior to 1st pass: 105.4 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47641860 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.4029912981 -7.27D+01 4.54D-04 1.47D-04 105.9 + d= 0,ls=0.0,diis 2 -56.4030108448 -1.95D-05 1.53D-04 2.00D-05 106.1 + d= 0,ls=0.0,diis 3 -56.4030118345 -9.90D-07 7.00D-05 1.27D-05 106.3 + d= 0,ls=0.0,diis 4 -56.4030130587 -1.22D-06 1.40D-05 4.81D-07 106.4 + d= 0,ls=0.0,diis 5 -56.4030131099 -5.12D-08 2.91D-07 1.07D-10 106.6 + + + Total DFT energy = -56.403013109912 + One electron energy = -104.730721522541 + Coulomb energy = 39.654267339693 + Exchange-Corr. energy = -7.599203168603 + Nuclear repulsion energy = 16.272644241538 + + Numeric. integr. density = 10.000000637019 + + Total iterative time = 1.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.424164D+01 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.989768 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.157946D+00 + MO Center= -9.8D-02, 3.2D+00, 1.8D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.458869 1 N s 2 -0.433248 1 N s + 1 0.208367 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.749346D-01 + MO Center= -2.2D-01, 3.2D+00, 1.9D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.359503 1 N px 5 0.325623 1 N pz + 16 0.230326 2 H s 20 -0.216308 4 H s + 4 -0.214297 1 N py 7 0.210301 1 N px + 9 0.190389 1 N pz + + Vector 4 Occ=2.000000D+00 E=-7.725270D-01 + MO Center= -3.9D-02, 3.4D+00, 1.8D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -0.360183 1 N py 3 -0.356581 1 N px + 18 -0.257459 3 H s 8 -0.211031 1 N py + 7 -0.208932 1 N px 5 0.156801 1 N pz + + Vector 5 Occ=2.000000D+00 E=-7.638425D-01 + MO Center= -2.9D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.387531 1 N pz 4 -0.324410 1 N py + 22 0.272232 5 H s 9 -0.230727 1 N pz + 8 -0.193236 1 N py 3 0.157582 1 N px + + Vector 6 Occ=0.000000D+00 E=-2.298779D-01 + MO Center= -6.2D-02, 3.2D+00, 1.7D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.659335 1 N s 23 -0.751020 5 H s + 19 -0.654022 3 H s 21 -0.649073 4 H s + 17 -0.645040 2 H s 2 0.309361 1 N s + + Vector 7 Occ=0.000000D+00 E=-1.634696D-01 + MO Center= 9.7D-02, 2.9D+00, 1.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.416364 5 H s 9 0.625278 1 N pz + 19 -0.581666 3 H s 8 0.545402 1 N py + 21 -0.544148 4 H s 17 -0.516535 2 H s + 5 0.331937 1 N pz 4 0.289887 1 N py + 22 0.250369 5 H s 7 -0.246850 1 N px + + Vector 8 Occ=0.000000D+00 E=-1.522122D-01 + MO Center= 3.1D-02, 3.8D+00, 1.8D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.426305 3 H s 21 0.871721 4 H s + 7 0.644468 1 N px 17 0.605462 2 H s + 8 0.576863 1 N py 3 0.329299 1 N px + 4 0.295022 1 N py 9 -0.247981 1 N pz + 18 -0.224277 3 H s + + Vector 9 Occ=0.000000D+00 E=-1.503129D-01 + MO Center= -4.4D-01, 3.0D+00, 2.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.345481 2 H s 21 -1.170226 4 H s + 7 -0.577237 1 N px 9 -0.574044 1 N pz + 8 0.397555 1 N py 3 -0.293493 1 N px + 5 -0.291792 1 N pz 16 0.206817 2 H s + 4 0.202086 1 N py 20 -0.180298 4 H s + + Vector 10 Occ=0.000000D+00 E= 2.985175D-01 + MO Center= -1.4D-01, 3.2D+00, 1.7D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.875642 1 N px 9 -0.800619 1 N pz + 8 0.525263 1 N py 18 -0.496394 3 H s + 16 0.431153 2 H s 20 0.390661 4 H s + 3 -0.348894 1 N px 5 0.324758 1 N pz + 22 -0.295335 5 H s 4 -0.196889 1 N py + + Vector 11 Occ=0.000000D+00 E= 2.998920D-01 + MO Center= -1.8D-01, 3.2D+00, 1.9D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.070863 1 N py 9 0.646739 1 N pz + 22 0.636006 5 H s 18 -0.509330 3 H s + 4 -0.439563 1 N py 5 -0.277033 1 N pz + 14 0.203755 1 N dyz 11 -0.184965 1 N dxy + + Vector 12 Occ=0.000000D+00 E= 3.009844D-01 + MO Center= 2.2D-02, 3.3D+00, 1.7D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.980174 1 N px 9 -0.762205 1 N pz + 20 -0.594474 4 H s 16 0.565431 2 H s + 8 0.484851 1 N py 3 0.378875 1 N px + 5 0.292898 1 N pz 4 -0.187130 1 N py + 10 -0.161134 1 N dxx + + Vector 13 Occ=0.000000D+00 E= 5.157400D-01 + MO Center= 1.3D-01, 2.8D+00, 1.2D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.806492 5 H s 9 0.987474 1 N pz + 8 0.843041 1 N py 22 -0.734718 5 H s + 5 -0.617308 1 N pz 4 -0.526375 1 N py + 19 -0.484877 3 H s 21 -0.458199 4 H s + 17 -0.440461 2 H s 7 -0.389496 1 N px + + Vector 14 Occ=0.000000D+00 E= 5.306847D-01 + MO Center= 1.6D-02, 3.7D+00, 1.8D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.640439 3 H s 7 -1.001256 1 N px + 21 -0.984091 4 H s 8 -0.886237 1 N py + 3 0.631140 1 N px 17 -0.629612 2 H s + 18 -0.623723 3 H s 4 0.558512 1 N py + 20 0.363699 4 H s 9 0.351106 1 N pz + + Vector 15 Occ=0.000000D+00 E= 5.326913D-01 + MO Center= -3.6D-01, 3.1D+00, 2.1D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.508906 2 H s 21 -1.316769 4 H s + 9 -0.874550 1 N pz 7 -0.866248 1 N px + 8 0.631045 1 N py 16 -0.564395 2 H s + 5 0.552104 1 N pz 3 0.546688 1 N px + 20 0.502373 4 H s 4 -0.398279 1 N py + + + center of mass + -------------- + x = 0.03648889 y = 5.63547167 z = 2.76017552 + + moments of inertia (a.u.) + ------------------ + 34.581727983162 4.785950901519 5.778687218728 + 4.785950901519 27.044085719168 -11.982438179234 + 5.778687218728 -11.982438179234 22.329708542357 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.166916 0.915324 0.915324 -1.997565 + 1 0 1 0 6.070159 -30.447368 -30.447368 66.964896 + 1 0 0 1 3.278548 -16.559252 -16.559252 36.397051 + + 2 2 0 0 -3.225814 -4.318750 -4.318750 5.411685 + 2 1 1 0 -1.021025 5.579960 5.579960 -12.180945 + 2 1 0 1 -0.531914 3.030904 3.030904 -6.593722 + 2 0 2 0 33.586093 -189.565043 -189.565043 412.716179 + 2 0 1 1 19.897217 -100.846654 -100.846654 221.590526 + 2 0 0 2 7.488325 -59.000146 -59.000146 125.488617 + + + Parallel integral file used 1 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + QM/MM of Lys monomer + + + + charge = 1.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 N -0.186880 6.093795 3.319497 -0.009024 0.012528 0.020356 + 2 H 0.189257 5.235196 5.007530 -0.001184 0.004965 -0.013277 + 3 H 0.803870 7.752894 3.179086 -0.004928 -0.010280 -0.000603 + 4 H -2.080163 6.430593 3.120666 0.012833 -0.002793 -0.000865 + 5 H_L 0.397632 4.889650 1.853287 0.002304 -0.004420 -0.005612 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in mm_print_system + out mm_print_system + inqmmm_cons_fixed + in mm_set_solute_force_gen + out mm_set_solute_force_gen + in mm_set_solvent_force + out mm_set_solvent_force + outqmmm_cons_fixed +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.403013110 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403013110 (-.105811E+04 kjoule/mol) + classical energy 0.057265337 (0.150350E+03 kjoule/mol) + total qmmm energy -0.345747773 (-.907761E+03 kjoule/mol) +------------------------------------------------------------------------ + +@ 13 -0.34574777 -1.0D-04 0.00271 0.00000 0.01811 + in qmmm_main + inqmmm_bq_data_reload + outqmmm_bq_data_reload + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 5 5 + i_ig 19 20 + 21 22 16 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 5 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 5.0 434 + H 0.35 45 6.0 434 + H_L 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 107.3 + Time prior to 1st pass: 107.3 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47641667 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.4030827914 -7.27D+01 6.94D-04 3.44D-04 107.9 + d= 0,ls=0.0,diis 2 -56.4031320812 -4.93D-05 1.86D-04 3.25D-05 108.0 + d= 0,ls=0.0,diis 3 -56.4031346568 -2.58D-06 7.82D-05 1.16D-05 108.2 + d= 0,ls=0.0,diis 4 -56.4031356804 -1.02D-06 2.39D-05 1.68D-06 108.4 + d= 0,ls=0.0,diis 5 -56.4031358502 -1.70D-07 1.00D-06 1.15D-09 108.5 + + + Total DFT energy = -56.403135850229 + One electron energy = -104.748259443363 + Coulomb energy = 39.662587705765 + Exchange-Corr. energy = -7.600209939952 + Nuclear repulsion energy = 16.282745827320 + + Numeric. integr. density = 10.000000102580 + + Total iterative time = 1.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.424154D+01 + MO Center= -9.8D-02, 3.2D+00, 1.8D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.989767 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.158316D+00 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.458482 1 N s 2 0.433276 1 N s + 1 -0.208359 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.731686D-01 + MO Center= -2.5D-01, 3.3D+00, 1.7D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.514988 1 N px 7 0.300928 1 N px + 20 -0.253606 4 H s 18 0.177344 3 H s + + Vector 4 Occ=2.000000D+00 E=-7.718762D-01 + MO Center= -1.6D-02, 3.2D+00, 1.9D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.420719 1 N py 5 -0.321142 1 N pz + 8 0.246492 1 N py 16 -0.243368 2 H s + 9 -0.188721 1 N pz 18 0.186950 3 H s + + Vector 5 Occ=2.000000D+00 E=-7.670807D-01 + MO Center= -1.6D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.413699 1 N pz 4 0.305824 1 N py + 22 -0.271502 5 H s 9 0.246172 1 N pz + 8 0.181495 1 N py + + Vector 6 Occ=0.000000D+00 E=-2.296410D-01 + MO Center= -6.6D-02, 3.2D+00, 1.7D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.661990 1 N s 23 -0.744161 5 H s + 17 -0.673126 2 H s 21 -0.644833 4 H s + 19 -0.639911 3 H s 2 0.309573 1 N s + + Vector 7 Occ=0.000000D+00 E=-1.611727D-01 + MO Center= 1.3D-01, 2.8D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.423798 5 H s 17 -0.721725 2 H s + 9 0.717803 1 N pz 19 -0.454338 3 H s + 8 0.452987 1 N py 21 -0.442630 4 H s + 5 0.377934 1 N pz 22 0.246320 5 H s + 4 0.238510 1 N py 7 -0.215634 1 N px + + Vector 8 Occ=0.000000D+00 E=-1.532720D-01 + MO Center= -5.7D-02, 3.2D+00, 2.3D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.343854 2 H s 19 0.839207 3 H s + 21 0.772544 4 H s 8 -0.679207 1 N py + 9 0.515123 1 N pz 4 -0.348484 1 N py + 7 0.277897 1 N px 5 0.264233 1 N pz + 16 -0.216351 2 H s 23 -0.174259 5 H s + + Vector 9 Occ=0.000000D+00 E=-1.507226D-01 + MO Center= -3.9D-01, 3.8D+00, 1.7D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.286192 4 H s 19 -1.244110 3 H s + 7 0.829050 1 N px 3 0.421824 1 N px + 8 0.355834 1 N py 20 0.200480 4 H s + 18 -0.193178 3 H s 4 0.181110 1 N py + + Vector 10 Occ=0.000000D+00 E= 2.969837D-01 + MO Center= -1.2D-01, 3.1D+00, 1.8D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.989174 1 N px 8 -0.852013 1 N py + 18 0.669991 3 H s 20 -0.436261 4 H s + 3 0.384958 1 N px 4 0.336614 1 N py + 11 0.230476 1 N dxy 16 -0.152464 2 H s + + Vector 11 Occ=0.000000D+00 E= 2.992450D-01 + MO Center= -1.8D-02, 3.3D+00, 1.7D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.829208 1 N py 7 -0.793136 1 N px + 9 -0.624643 1 N pz 16 0.574265 2 H s + 20 -0.530864 4 H s 4 -0.329630 1 N py + 3 0.311250 1 N px 5 0.244314 1 N pz + 18 -0.194541 3 H s 10 -0.154116 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 3.022786D-01 + MO Center= -1.5D-01, 3.3D+00, 1.8D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.113885 1 N pz 22 -0.689324 5 H s + 8 -0.502514 1 N py 5 0.456151 1 N pz + 16 0.394401 2 H s 7 0.335621 1 N px + 14 -0.278769 1 N dyz 4 0.209943 1 N py + 20 0.184598 4 H s + + Vector 13 Occ=0.000000D+00 E= 5.182153D-01 + MO Center= 1.3D-01, 2.8D+00, 1.2D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.797029 5 H s 9 -1.070343 1 N pz + 8 -0.764334 1 N py 22 0.730059 5 H s + 5 0.668508 1 N pz 17 0.587925 2 H s + 4 0.476137 1 N py 19 0.419124 3 H s + 21 0.409793 4 H s 7 0.363488 1 N px + + Vector 14 Occ=0.000000D+00 E= 5.290038D-01 + MO Center= -3.5D-02, 3.1D+00, 2.3D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.654069 2 H s 8 -0.977332 1 N py + 9 0.869128 1 N pz 19 0.797450 3 H s + 21 0.795643 4 H s 16 0.654330 2 H s + 4 0.614393 1 N py 5 -0.547165 1 N pz + 7 0.433670 1 N px 3 -0.272984 1 N px + + Vector 15 Occ=0.000000D+00 E= 5.328856D-01 + MO Center= -3.1D-01, 3.7D+00, 1.7D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.435818 4 H s 19 1.420859 3 H s + 7 -1.258956 1 N px 3 0.794706 1 N px + 8 -0.572857 1 N py 20 0.543696 4 H s + 18 -0.528637 3 H s 4 0.361540 1 N py + 11 -0.184001 1 N dxy + + + center of mass + -------------- + x = 0.03648295 y = 5.63614438 z = 2.76066518 + + moments of inertia (a.u.) + ------------------ + 34.559241070275 4.795468893776 5.803471017260 + 4.795468893776 27.032552311271 -11.979890345104 + 5.803471017260 -11.979890345104 22.201444925565 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.172859 0.914968 0.914968 -2.002795 + 1 0 1 0 6.076738 -30.448365 -30.448365 66.973468 + 1 0 0 1 3.300505 -16.564440 -16.564440 36.429385 + + 2 2 0 0 -3.248980 -4.306187 -4.306187 5.363393 + 2 1 1 0 -1.073790 5.584080 5.584080 -12.241950 + 2 1 0 1 -0.579165 3.037500 3.037500 -6.654164 + 2 0 2 0 33.655695 -189.568353 -189.568353 412.792401 + 2 0 1 1 20.074082 -100.884686 -100.884686 221.843454 + 2 0 0 2 7.668182 -59.047142 -59.047142 125.762466 + + + Parallel integral file used 1 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + QM/MM of Lys monomer + + + + charge = 1.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 N -0.185147 6.091830 3.315452 -0.007602 0.015160 0.009552 + 2 H 0.180395 5.247561 5.029413 -0.001087 0.003540 -0.006951 + 3 H 0.791228 7.750189 3.192762 -0.007713 -0.013469 0.000649 + 4 H -2.075390 6.441027 3.144871 0.014495 -0.002347 0.000961 + 5 H_L 0.397000 4.891883 1.854172 0.001907 -0.002884 -0.004210 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in mm_print_system + out mm_print_system + inqmmm_cons_fixed + in mm_set_solute_force_gen + out mm_set_solute_force_gen + in mm_set_solvent_force + out mm_set_solvent_force + outqmmm_cons_fixed +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.403135850 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403135850 (-.105843E+04 kjoule/mol) + classical energy 0.057361584 (0.150603E+03 kjoule/mol) + total qmmm energy -0.345774266 (-.907830E+03 kjoule/mol) +------------------------------------------------------------------------ + +@ 14 -0.34577427 -2.6D-05 0.00366 0.00000 0.02679 + in qmmm_main + inqmmm_bq_data_reload + outqmmm_bq_data_reload + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 5 5 + i_ig 19 20 + 21 22 16 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 5 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 5.0 434 + H 0.35 45 6.0 434 + H_L 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 109.2 + Time prior to 1st pass: 109.2 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47641586 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.4008375720 -7.27D+01 2.11D-03 3.04D-03 109.8 + d= 0,ls=0.0,diis 2 -56.4013308694 -4.93D-04 4.21D-04 2.56D-04 109.9 + d= 0,ls=0.0,diis 3 -56.4013566846 -2.58D-05 1.10D-04 1.55D-05 110.1 + d= 0,ls=0.0,diis 4 -56.4013584776 -1.79D-06 2.57D-05 9.19D-07 110.3 + d= 0,ls=0.0,diis 5 -56.4013585465 -6.89D-08 9.40D-06 2.74D-07 110.4 + + + Total DFT energy = -56.401358546505 + One electron energy = -104.754535217021 + Coulomb energy = 39.665154821832 + Exchange-Corr. energy = -7.600613049527 + Nuclear repulsion energy = 16.288634898212 + + Numeric. integr. density = 9.999999054928 + + Total iterative time = 1.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.424145D+01 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.989764 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.158634D+00 + MO Center= -9.6D-02, 3.2D+00, 1.8D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.458116 1 N s 2 0.433319 1 N s + 1 -0.208420 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.806497D-01 + MO Center= -1.2D-01, 3.2D+00, 1.9D+00, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.415946 1 N pz 16 0.265704 2 H s + 4 -0.258048 1 N py 9 0.238123 1 N pz + 3 0.209414 1 N px 20 -0.150663 4 H s + + Vector 4 Occ=2.000000D+00 E=-7.693280D-01 + MO Center= -1.6D-01, 3.4D+00, 1.7D+00, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 -0.473087 1 N px 7 -0.280729 1 N px + 18 -0.220218 3 H s 20 0.213216 4 H s + 4 -0.210395 1 N py + + Vector 5 Occ=2.000000D+00 E=-7.622296D-01 + MO Center= -1.1D-02, 3.1D+00, 1.6D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -0.411552 1 N py 5 -0.313212 1 N pz + 22 0.263812 5 H s 8 -0.246713 1 N py + 9 -0.186091 1 N pz + + Vector 6 Occ=0.000000D+00 E=-2.305675D-01 + MO Center= -6.1D-02, 3.3D+00, 1.6D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.646623 1 N s 23 -0.740513 5 H s + 19 -0.724888 3 H s 21 -0.666422 4 H s + 17 -0.549673 2 H s 2 0.307901 1 N s + + Vector 7 Occ=0.000000D+00 E=-1.666976D-01 + MO Center= 2.6D-01, 3.1D+00, 1.2D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.323104 5 H s 19 0.990675 3 H s + 8 -0.739446 1 N py 9 -0.433956 1 N pz + 4 -0.396994 1 N py 21 0.305138 4 H s + 22 -0.234730 5 H s 5 -0.232917 1 N pz + 18 0.173321 3 H s + + Vector 8 Occ=0.000000D+00 E=-1.588381D-01 + MO Center= -5.6D-01, 3.6D+00, 1.6D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.349809 4 H s 19 -0.981808 3 H s + 7 0.839099 1 N px 3 0.438289 1 N px + 23 -0.410630 5 H s 20 0.218065 4 H s + 17 0.215320 2 H s 8 0.199081 1 N py + 9 -0.189555 1 N pz 18 -0.166351 3 H s + + Vector 9 Occ=0.000000D+00 E=-1.393352D-01 + MO Center= -1.1D-02, 2.9D+00, 2.5D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.689910 2 H s 9 0.766965 1 N pz + 21 0.636561 4 H s 8 -0.430999 1 N py + 19 0.384417 3 H s 5 0.376322 1 N pz + 23 0.300925 5 H s 7 0.285279 1 N px + 6 0.262757 1 N s 16 -0.225898 2 H s + + Vector 10 Occ=0.000000D+00 E= 2.944383D-01 + MO Center= -1.6D-01, 3.3D+00, 1.6D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.306028 1 N pz 16 0.680166 2 H s + 5 0.498280 1 N pz 22 -0.415337 5 H s + 8 0.326767 1 N py 14 -0.249587 1 N dyz + 18 -0.157414 3 H s + + Vector 11 Occ=0.000000D+00 E= 3.008136D-01 + MO Center= -5.4D-02, 3.3D+00, 1.8D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.947600 1 N py 7 -0.833977 1 N px + 20 -0.546361 4 H s 22 0.529888 5 H s + 4 -0.389150 1 N py 3 0.332319 1 N px + 18 -0.235410 3 H s 16 0.205978 2 H s + 10 -0.154175 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 3.041887D-01 + MO Center= -9.1D-02, 3.1D+00, 1.8D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.993114 1 N px 8 0.784485 1 N py + 18 -0.658281 3 H s 20 0.461617 4 H s + 3 -0.397807 1 N px 4 -0.328921 1 N py + 11 -0.240115 1 N dxy 22 0.183380 5 H s + 9 0.165580 1 N pz + + Vector 13 Occ=0.000000D+00 E= 5.135215D-01 + MO Center= 1.8D-01, 3.0D+00, 1.3D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.664956 5 H s 8 -1.138302 1 N py + 19 1.029586 3 H s 9 -0.755217 1 N pz + 4 0.710340 1 N py 22 0.646507 5 H s + 5 0.470419 1 N pz 18 -0.366373 3 H s + 21 0.296474 4 H s 14 0.172183 1 N dyz + + Vector 14 Occ=0.000000D+00 E= 5.204490D-01 + MO Center= -5.4D-02, 3.6D+00, 1.6D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.404423 3 H s 21 1.199417 4 H s + 7 1.198508 1 N px 3 -0.751074 1 N px + 23 -0.611642 5 H s 18 0.594726 3 H s + 8 0.461756 1 N py 9 -0.424525 1 N pz + 20 -0.387448 4 H s 17 0.326143 2 H s + + Vector 15 Occ=0.000000D+00 E= 5.368196D-01 + MO Center= -4.9D-01, 3.3D+00, 1.7D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.331798 4 H s 17 1.149519 2 H s + 9 -0.855720 1 N pz 6 0.753076 1 N s + 7 -0.673944 1 N px 20 0.660317 4 H s + 8 0.563474 1 N py 5 0.541057 1 N pz + 19 -0.535142 3 H s 3 0.422895 1 N px + + + center of mass + -------------- + x = 0.03582699 y = 5.63673893 z = 2.76312471 + + moments of inertia (a.u.) + ------------------ + 34.498335667990 4.697026301715 5.795624759940 + 4.697026301715 26.964616426244 -12.054479961966 + 5.795624759940 -12.054479961966 22.498446261155 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.167574 0.915429 0.915429 -1.998432 + 1 0 1 0 6.092749 -30.456354 -30.456354 67.005456 + 1 0 0 1 3.252556 -16.572058 -16.572058 36.396672 + + 2 2 0 0 -3.176374 -4.342903 -4.342903 5.509433 + 2 1 1 0 -0.990647 5.561269 5.561269 -12.113184 + 2 1 0 1 -0.541590 3.042412 3.042412 -6.626414 + 2 0 2 0 33.892425 -189.690578 -189.690578 413.273580 + 2 0 1 1 19.836370 -100.971657 -100.971657 221.779684 + 2 0 0 2 7.237557 -59.037651 -59.037651 125.312860 + + + Parallel integral file used 1 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + QM/MM of Lys monomer + + + + charge = 1.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 N -0.187001 6.092318 3.327591 -0.005183 -0.015028 0.051174 + 2 H 0.182815 5.256203 4.956836 -0.007177 0.018412 -0.041064 + 3 H 0.827043 7.782909 3.171834 0.003912 0.003654 -0.002202 + 4 H -2.095323 6.429904 3.118873 0.005917 -0.002070 -0.001915 + 5 H_L 0.396040 4.890211 1.855994 0.002531 -0.004967 -0.005993 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.12 | + ---------------------------------------- + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in mm_print_system + out mm_print_system + inqmmm_cons_fixed + in mm_set_solute_force_gen + out mm_set_solute_force_gen + in mm_set_solvent_force + out mm_set_solvent_force + outqmmm_cons_fixed +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.401358547 (-.148082E+06 kjoule/mol) + quantum energy adjusted -0.401358547 (-.105377E+04 kjoule/mol) + classical energy 0.056808880 (0.149152E+03 kjoule/mol) + total qmmm energy -0.344549667 (-.904615E+03 kjoule/mol) +------------------------------------------------------------------------ + + in qmmm_main + inqmmm_bq_data_reload + outqmmm_bq_data_reload + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 5 5 + i_ig 19 20 + 21 22 16 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 5 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 5.0 434 + H 0.35 45 6.0 434 + H_L 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 111.1 + Time prior to 1st pass: 111.1 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47641586 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.4027175608 -7.27D+01 1.94D-03 2.52D-03 111.7 + d= 0,ls=0.0,diis 2 -56.4031282052 -4.11D-04 3.83D-04 2.09D-04 111.9 + d= 0,ls=0.0,diis 3 -56.4031492487 -2.10D-05 1.01D-04 1.33D-05 112.0 + d= 0,ls=0.0,diis 4 -56.4031507489 -1.50D-06 2.47D-05 9.63D-07 112.2 + d= 0,ls=0.0,diis 5 -56.4031508261 -7.72D-08 8.48D-06 2.11D-07 112.4 + + + Total DFT energy = -56.403150826116 + One electron energy = -104.749115892881 + Coulomb energy = 39.663571465707 + Exchange-Corr. energy = -7.600320143295 + Nuclear repulsion energy = 16.282713744353 + + Numeric. integr. density = 9.999999397055 + + Total iterative time = 1.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.424154D+01 + MO Center= -9.8D-02, 3.2D+00, 1.8D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.989767 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.158310D+00 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.458499 1 N s 2 -0.433279 1 N s + 1 0.208360 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.731648D-01 + MO Center= -2.9D-01, 3.2D+00, 1.8D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.476677 1 N px 7 0.278857 1 N px + 20 -0.257086 4 H s 5 0.221036 1 N pz + 16 0.162504 2 H s + + Vector 4 Occ=2.000000D+00 E=-7.722416D-01 + MO Center= 1.8D-02, 3.3D+00, 1.9D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -0.406521 1 N py 5 0.280778 1 N pz + 18 -0.239335 3 H s 8 -0.237879 1 N py + 16 0.199806 2 H s 3 -0.193835 1 N px + 9 0.164788 1 N pz + + Vector 5 Occ=2.000000D+00 E=-7.667333D-01 + MO Center= -1.8D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.390902 1 N pz 4 0.332250 1 N py + 22 -0.272032 5 H s 9 0.232587 1 N pz + 8 0.197281 1 N py + + Vector 6 Occ=0.000000D+00 E=-2.296225D-01 + MO Center= -6.7D-02, 3.2D+00, 1.7D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.662221 1 N s 23 0.745739 5 H s + 17 0.660874 2 H s 21 0.648095 4 H s + 19 0.647691 3 H s 2 -0.309568 1 N s + + Vector 7 Occ=0.000000D+00 E=-1.613347D-01 + MO Center= 1.2D-01, 2.8D+00, 1.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.430815 5 H s 9 0.668652 1 N pz + 17 -0.602333 2 H s 19 -0.540824 3 H s + 8 0.514775 1 N py 21 -0.495719 4 H s + 5 0.352273 1 N pz 4 0.271225 1 N py + 22 0.248289 5 H s 7 -0.229907 1 N px + + Vector 8 Occ=0.000000D+00 E=-1.524702D-01 + MO Center= 1.8D-01, 3.3D+00, 2.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.367439 2 H s 19 -1.070665 3 H s + 8 0.703793 1 N py 9 -0.557557 1 N pz + 21 -0.373650 4 H s 4 0.360158 1 N py + 5 -0.285248 1 N pz 16 0.216783 2 H s + 18 -0.167459 3 H s + + Vector 9 Occ=0.000000D+00 E=-1.513795D-01 + MO Center= -6.2D-01, 3.6D+00, 1.7D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.431391 4 H s 19 -0.993523 3 H s + 7 0.868817 1 N px 3 0.442977 1 N px + 17 -0.383792 2 H s 20 0.223325 4 H s + 8 0.177144 1 N py 9 0.162272 1 N pz + 18 -0.155610 3 H s + + Vector 10 Occ=0.000000D+00 E= 2.975409D-01 + MO Center= -1.4D-01, 3.1D+00, 1.8D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.937182 1 N px 8 -0.890657 1 N py + 18 0.678350 3 H s 20 -0.402291 4 H s + 3 0.366132 1 N px 4 0.352641 1 N py + 11 0.231060 1 N dxy 16 -0.208637 2 H s + 9 0.188571 1 N pz + + Vector 11 Occ=0.000000D+00 E= 2.991294D-01 + MO Center= -9.4D-03, 3.3D+00, 1.6D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.833962 1 N px 9 0.720823 1 N pz + 8 -0.712890 1 N py 16 -0.594190 2 H s + 20 0.543862 4 H s 3 -0.326048 1 N px + 4 0.281634 1 N py 5 -0.281039 1 N pz + 10 0.154655 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 3.018288D-01 + MO Center= -1.4D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.046194 1 N pz 22 -0.701894 5 H s + 8 -0.599858 1 N py 5 0.429188 1 N pz + 7 0.378283 1 N px 16 0.334309 2 H s + 14 -0.269547 1 N dyz 4 0.250413 1 N py + 20 0.222446 4 H s 18 0.155367 3 H s + + Vector 13 Occ=0.000000D+00 E= 5.179679D-01 + MO Center= 1.3D-01, 2.8D+00, 1.2D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.803177 5 H s 9 1.025016 1 N pz + 8 0.815684 1 N py 22 -0.733879 5 H s + 5 -0.640113 1 N pz 4 -0.508493 1 N py + 17 -0.504286 2 H s 19 -0.466663 3 H s + 21 -0.437209 4 H s 7 -0.375353 1 N px + + Vector 14 Occ=0.000000D+00 E= 5.303994D-01 + MO Center= 6.0D-02, 3.2D+00, 2.2D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.633117 2 H s 19 1.038186 3 H s + 8 -1.028592 1 N py 9 0.901780 1 N pz + 4 0.647882 1 N py 16 0.627846 2 H s + 5 -0.568230 1 N pz 21 0.555001 4 H s + 18 -0.375688 3 H s 7 0.199884 1 N px + + Vector 15 Occ=0.000000D+00 E= 5.319113D-01 + MO Center= -4.0D-01, 3.6D+00, 1.7D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.544705 4 H s 7 1.313225 1 N px + 19 -1.267655 3 H s 3 -0.828379 1 N px + 20 -0.577914 4 H s 18 0.478572 3 H s + 8 0.401217 1 N py 17 -0.276842 2 H s + 4 -0.253169 1 N py 11 0.167630 1 N dxy + + + center of mass + -------------- + x = 0.03642571 y = 5.63619622 z = 2.76087969 + + moments of inertia (a.u.) + ------------------ + 34.553159561062 4.786998261181 5.802730075119 + 4.786998261181 27.025821783582 -11.986476552960 + 5.802730075119 -11.986476552960 22.227102363496 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.172399 0.915008 0.915008 -2.002415 + 1 0 1 0 6.078127 -30.449065 -30.449065 66.976258 + 1 0 0 1 3.296324 -16.565104 -16.565104 36.426532 + + 2 2 0 0 -3.242746 -4.309369 -4.309369 5.375992 + 2 1 1 0 -1.066607 5.582113 5.582113 -12.230833 + 2 1 0 1 -0.575885 3.037907 3.037907 -6.651699 + 2 0 2 0 33.676132 -189.579065 -189.579065 412.834262 + 2 0 1 1 20.053404 -100.892284 -100.892284 221.837971 + 2 0 0 2 7.630302 -59.046182 -59.046182 125.722666 + + + Parallel integral file used 1 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + QM/MM of Lys monomer + + + + charge = 1.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 N -0.185309 6.091872 3.316511 -0.007540 0.012603 0.012856 + 2 H 0.180606 5.248315 5.023084 -0.001523 0.004646 -0.009619 + 3 H 0.794351 7.753043 3.190937 -0.006635 -0.011862 0.000414 + 4 H -2.077128 6.440057 3.142604 0.013737 -0.002324 0.000722 + 5 H_L 0.396916 4.891737 1.854331 0.001961 -0.003063 -0.004373 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in mm_print_system + out mm_print_system + inqmmm_cons_fixed + in mm_set_solute_force_gen + out mm_set_solute_force_gen + in mm_set_solvent_force + out mm_set_solvent_force + outqmmm_cons_fixed +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.403150826 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403150826 (-.105847E+04 kjoule/mol) + classical energy 0.057312725 (0.150475E+03 kjoule/mol) + total qmmm energy -0.345838101 (-.907998E+03 kjoule/mol) +------------------------------------------------------------------------ + +@ 16 -0.34583810 -6.4D-05 0.00298 0.00000 0.00638 + in qmmm_main + inqmmm_bq_data_reload + outqmmm_bq_data_reload + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 5 5 + i_ig 19 20 + 21 22 16 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 5 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 5.0 434 + H 0.35 45 6.0 434 + H_L 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 113.0 + Time prior to 1st pass: 113.0 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47641495 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.4026723008 -7.27D+01 9.05D-04 5.65D-04 113.6 + d= 0,ls=0.0,diis 2 -56.4027612941 -8.90D-05 1.91D-04 4.52D-05 113.8 + d= 0,ls=0.0,diis 3 -56.4027658702 -4.58D-06 5.61D-05 4.13D-06 113.9 + d= 0,ls=0.0,diis 4 -56.4027662577 -3.88D-07 1.87D-05 9.23D-07 114.1 + d= 0,ls=0.0,diis 5 -56.4027663474 -8.97D-08 2.92D-06 1.88D-08 114.3 + + + Total DFT energy = -56.402766347355 + One electron energy = -104.744034518280 + Coulomb energy = 39.660724501116 + Exchange-Corr. energy = -7.599996725727 + Nuclear repulsion energy = 16.280540395535 + + Numeric. integr. density = 9.999999251880 + + Total iterative time = 1.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.424157D+01 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 -0.989767 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.158249D+00 + MO Center= -9.7D-02, 3.2D+00, 1.8D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.458589 1 N s 2 -0.433281 1 N s + 1 0.208378 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.765756D-01 + MO Center= -1.5D-01, 3.2D+00, 1.9D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.382033 1 N pz 4 -0.264869 1 N py + 16 0.257108 2 H s 3 0.256712 1 N px + 9 0.221791 1 N pz 20 -0.172143 4 H s + 8 -0.153998 1 N py + + Vector 4 Occ=2.000000D+00 E=-7.715737D-01 + MO Center= -1.2D-01, 3.4D+00, 1.7D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 -0.441088 1 N px 4 -0.273517 1 N py + 7 -0.259658 1 N px 18 -0.239666 3 H s + 20 0.192030 4 H s 8 -0.160815 1 N py + + Vector 5 Occ=2.000000D+00 E=-7.637724D-01 + MO Center= -2.3D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -0.368453 1 N py 5 -0.352168 1 N pz + 22 0.270290 5 H s 8 -0.219821 1 N py + 9 -0.209457 1 N pz + + Vector 6 Occ=0.000000D+00 E=-2.298751D-01 + MO Center= -6.4D-02, 3.2D+00, 1.6D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.658195 1 N s 23 0.750785 5 H s + 19 0.678547 3 H s 21 0.657859 4 H s + 17 0.610140 2 H s 2 -0.309074 1 N s + + Vector 7 Occ=0.000000D+00 E=-1.639301D-01 + MO Center= 1.3D-01, 3.0D+00, 1.2D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.397174 5 H s 19 0.752259 3 H s + 8 -0.643288 1 N py 9 -0.537360 1 N pz + 21 0.528091 4 H s 4 -0.342205 1 N py + 17 0.317630 2 H s 5 -0.285724 1 N pz + 22 -0.247025 5 H s 7 0.214951 1 N px + + Vector 8 Occ=0.000000D+00 E=-1.545051D-01 + MO Center= -3.2D-01, 3.8D+00, 1.7D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.244871 3 H s 21 -1.207026 4 H s + 7 -0.793529 1 N px 3 -0.408619 1 N px + 8 -0.387400 1 N py 17 -0.273129 2 H s + 18 0.201060 3 H s 4 -0.199511 1 N py + 20 -0.190661 4 H s 23 0.153152 5 H s + + Vector 9 Occ=0.000000D+00 E=-1.470022D-01 + MO Center= -1.2D-01, 2.9D+00, 2.5D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.559207 2 H s 21 -0.806414 4 H s + 9 -0.696341 1 N pz 8 0.469231 1 N py + 19 -0.420213 3 H s 7 -0.356731 1 N px + 5 -0.350089 1 N pz 4 0.235780 1 N py + 16 0.229328 2 H s 3 -0.179389 1 N px + + Vector 10 Occ=0.000000D+00 E= 2.977194D-01 + MO Center= -1.7D-01, 3.3D+00, 1.7D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.241194 1 N pz 16 0.669565 2 H s + 5 0.489295 1 N pz 22 -0.400304 5 H s + 8 0.397303 1 N py 18 -0.249154 3 H s + 14 -0.245837 1 N dyz 7 0.152178 1 N px + + Vector 11 Occ=0.000000D+00 E= 3.003421D-01 + MO Center= -8.0D-02, 3.3D+00, 1.8D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.054374 1 N py 7 -0.691794 1 N px + 22 0.548886 5 H s 20 -0.476614 4 H s + 4 -0.430118 1 N py 18 -0.319581 3 H s + 3 0.275703 1 N px 16 0.213832 2 H s + 9 0.160291 1 N pz + + Vector 12 Occ=0.000000D+00 E= 3.009082D-01 + MO Center= -5.0D-02, 3.1D+00, 1.8D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.099894 1 N px 8 0.611366 1 N py + 18 -0.586417 3 H s 20 0.534706 4 H s + 3 -0.430266 1 N px 9 0.337247 1 N pz + 4 -0.252203 1 N py 11 -0.217731 1 N dxy + 22 0.173600 5 H s + + Vector 13 Occ=0.000000D+00 E= 5.155245D-01 + MO Center= 1.3D-01, 2.8D+00, 1.2D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.793087 5 H s 8 0.938247 1 N py + 9 0.912687 1 N pz 22 -0.725356 5 H s + 19 -0.614422 3 H s 4 -0.586327 1 N py + 5 -0.569843 1 N pz 21 -0.464414 4 H s + 7 -0.364051 1 N px 17 -0.319092 2 H s + + Vector 14 Occ=0.000000D+00 E= 5.273016D-01 + MO Center= -8.3D-02, 3.7D+00, 1.7D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.567220 3 H s 21 -1.199785 4 H s + 7 -1.164637 1 N px 3 0.732578 1 N px + 8 -0.700737 1 N py 18 -0.618726 3 H s + 4 0.439959 1 N py 20 0.423513 4 H s + 17 -0.306758 2 H s 9 0.222176 1 N pz + + Vector 15 Occ=0.000000D+00 E= 5.357001D-01 + MO Center= -3.1D-01, 3.2D+00, 2.0D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.481965 2 H s 21 1.189634 4 H s + 9 0.938786 1 N pz 8 -0.731755 1 N py + 7 0.649683 1 N px 5 -0.594416 1 N pz + 19 0.576742 3 H s 20 -0.516807 4 H s + 16 0.489530 2 H s 4 0.461600 1 N py + + + center of mass + -------------- + x = 0.03592343 y = 5.63688386 z = 2.76250903 + + moments of inertia (a.u.) + ------------------ + 34.548703103168 4.745603205183 5.784010424273 + 4.745603205183 27.014482087694 -12.009814939845 + 5.784010424273 -12.009814939845 22.361360075353 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.167952 0.915278 0.915278 -1.998508 + 1 0 1 0 6.079811 -30.454595 -30.454595 66.989000 + 1 0 0 1 3.272738 -16.571458 -16.571458 36.415655 + + 2 2 0 0 -3.210077 -4.325837 -4.325837 5.441597 + 2 1 1 0 -1.016419 5.573911 5.573911 -12.164242 + 2 1 0 1 -0.543156 3.037678 3.037678 -6.618512 + 2 0 2 0 33.712332 -189.656947 -189.656947 413.026226 + 2 0 1 1 19.904428 -100.951600 -100.951600 221.807628 + 2 0 0 2 7.424440 -59.064512 -59.064512 125.553463 + + + Parallel integral file used 1 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + QM/MM of Lys monomer + + + + charge = 1.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 N -0.186692 6.093818 3.323417 -0.007654 0.002950 0.029873 + 2 H 0.186370 5.245239 4.992312 -0.003290 0.009431 -0.022221 + 3 H 0.811078 7.763698 3.178170 -0.001925 -0.005472 -0.001067 + 4 H -2.085219 6.432184 3.125987 0.010501 -0.002515 -0.000981 + 5 H_L 0.396106 4.891155 1.855265 0.002369 -0.004394 -0.005604 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in mm_print_system + out mm_print_system + inqmmm_cons_fixed + in mm_set_solute_force_gen + out mm_set_solute_force_gen + in mm_set_solvent_force + out mm_set_solvent_force + outqmmm_cons_fixed +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.402766347 (-.148085E+06 kjoule/mol) + quantum energy adjusted -0.402766347 (-.105746E+04 kjoule/mol) + classical energy 0.057010299 (0.149681E+03 kjoule/mol) + total qmmm energy -0.345756049 (-.907782E+03 kjoule/mol) +------------------------------------------------------------------------ + + in qmmm_main + inqmmm_bq_data_reload + outqmmm_bq_data_reload + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 5 5 + i_ig 19 20 + 21 22 16 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 5 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 5.0 434 + H 0.35 45 6.0 434 + H_L 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 115.0 + Time prior to 1st pass: 115.0 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47641890 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.4030684475 -7.27D+01 7.40D-04 3.76D-04 115.5 + d= 0,ls=0.0,diis 2 -56.4031276541 -5.92D-05 1.55D-04 2.99D-05 115.7 + d= 0,ls=0.0,diis 3 -56.4031306992 -3.05D-06 4.48D-05 2.65D-06 115.9 + d= 0,ls=0.0,diis 4 -56.4031309537 -2.54D-07 1.45D-05 5.47D-07 116.0 + d= 0,ls=0.0,diis 5 -56.4031310067 -5.30D-08 2.40D-06 1.32D-08 116.2 + + + Total DFT energy = -56.403131006726 + One electron energy = -104.747175853951 + Coulomb energy = 39.661930317016 + Exchange-Corr. energy = -7.600133272525 + Nuclear repulsion energy = 16.282247802733 + + Numeric. integr. density = 9.999999145309 + + Total iterative time = 1.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.424155D+01 + MO Center= -9.8D-02, 3.2D+00, 1.8D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.989767 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.158292D+00 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.458526 1 N s 2 0.433281 1 N s + 1 -0.208363 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.736247D-01 + MO Center= -2.3D-01, 3.2D+00, 1.9D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 -0.378707 1 N px 5 -0.314517 1 N pz + 20 0.223460 4 H s 16 -0.223251 2 H s + 7 -0.221562 1 N px 4 0.197907 1 N py + 9 -0.184041 1 N pz + + Vector 4 Occ=2.000000D+00 E=-7.722826D-01 + MO Center= -3.6D-02, 3.4D+00, 1.8D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -0.351047 1 N py 3 -0.346356 1 N px + 18 -0.251890 3 H s 8 -0.205420 1 N py + 7 -0.202855 1 N px 5 0.196119 1 N pz + + Vector 5 Occ=2.000000D+00 E=-7.662034D-01 + MO Center= -1.9D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.378557 1 N pz 4 -0.344481 1 N py + 22 0.271851 5 H s 9 -0.225241 1 N pz + 8 -0.204700 1 N py + + Vector 6 Occ=0.000000D+00 E=-2.296375D-01 + MO Center= -6.6D-02, 3.2D+00, 1.7D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.661955 1 N s 23 0.747214 5 H s + 19 0.653562 3 H s 17 0.651033 2 H s + 21 0.650309 4 H s 2 -0.309521 1 N s + + Vector 7 Occ=0.000000D+00 E=-1.617217D-01 + MO Center= 1.1D-01, 2.9D+00, 1.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.428094 5 H s 9 -0.634164 1 N pz + 19 0.595854 3 H s 8 -0.551973 1 N py + 17 0.523804 2 H s 21 0.521848 4 H s + 5 -0.334569 1 N pz 4 -0.291256 1 N py + 22 -0.248743 5 H s 7 0.234872 1 N px + + Vector 8 Occ=0.000000D+00 E=-1.522753D-01 + MO Center= 1.3D-01, 3.8D+00, 1.9D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.430057 3 H s 17 0.773501 2 H s + 21 0.719813 4 H s 8 0.615788 1 N py + 7 0.568064 1 N px 9 -0.325898 1 N pz + 4 0.314943 1 N py 3 0.290466 1 N px + 18 -0.225213 3 H s 5 -0.166581 1 N pz + + Vector 9 Occ=0.000000D+00 E=-1.512355D-01 + MO Center= -5.6D-01, 3.1D+00, 2.2D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.278463 4 H s 17 1.244831 2 H s + 7 -0.656035 1 N px 9 -0.527132 1 N pz + 3 -0.334322 1 N px 8 0.326357 1 N py + 5 -0.268631 1 N pz 20 -0.198971 4 H s + 16 0.193841 2 H s 4 0.166304 1 N py + + Vector 10 Occ=0.000000D+00 E= 2.980163D-01 + MO Center= -1.6D-01, 3.1D+00, 1.7D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.948516 1 N py 7 0.826262 1 N px + 18 -0.680729 3 H s 4 -0.375119 1 N py + 9 -0.349760 1 N pz 20 0.332177 4 H s + 3 -0.324176 1 N px 16 0.309592 2 H s + 11 -0.227153 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 2.991950D-01 + MO Center= 1.1D-02, 3.3D+00, 1.6D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.933028 1 N px 9 0.768349 1 N pz + 16 -0.580560 2 H s 20 0.578635 4 H s + 8 -0.528307 1 N py 3 -0.363628 1 N px + 5 -0.298863 1 N pz 4 0.206381 1 N py + 10 0.157839 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 3.013393D-01 + MO Center= -1.4D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.970729 1 N pz 22 -0.707196 5 H s + 8 -0.692072 1 N py 7 0.403353 1 N px + 5 0.400214 1 N pz 4 0.288706 1 N py + 16 0.275052 2 H s 14 -0.258635 1 N dyz + 20 0.251124 4 H s 18 0.197334 3 H s + + Vector 13 Occ=0.000000D+00 E= 5.175552D-01 + MO Center= 1.3D-01, 2.8D+00, 1.2D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.804308 5 H s 9 -0.995625 1 N pz + 8 -0.846962 1 N py 22 0.734483 5 H s + 5 0.621748 1 N pz 4 0.528305 1 N py + 19 0.498021 3 H s 17 0.452643 2 H s + 21 0.451389 4 H s 7 0.379835 1 N px + + Vector 14 Occ=0.000000D+00 E= 5.308049D-01 + MO Center= 9.7D-02, 3.7D+00, 1.8D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.645190 3 H s 8 0.967356 1 N py + 17 0.864392 2 H s 7 0.858642 1 N px + 21 0.780312 4 H s 18 0.621682 3 H s + 4 -0.609785 1 N py 3 -0.541206 1 N px + 9 -0.489244 1 N pz 16 -0.320992 2 H s + + Vector 15 Occ=0.000000D+00 E= 5.318795D-01 + MO Center= -4.5D-01, 3.1D+00, 2.1D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.448042 4 H s 17 1.401249 2 H s + 7 -1.012128 1 N px 9 -0.804871 1 N pz + 3 0.638421 1 N px 20 0.544240 4 H s + 16 -0.528263 2 H s 5 0.507685 1 N pz + 8 0.491414 1 N py 4 -0.309958 1 N py + + + center of mass + -------------- + x = 0.03633304 y = 5.63632305 z = 2.76118025 + + moments of inertia (a.u.) + ------------------ + 34.552001355164 4.779393111366 5.799219422379 + 4.779393111366 27.023366059484 -11.990744999672 + 5.799219422379 -11.990744999672 22.251770132573 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.171575 0.915060 0.915060 -2.001694 + 1 0 1 0 6.078424 -30.450092 -30.450092 66.978608 + 1 0 0 1 3.291984 -16.566271 -16.566271 36.424526 + + 2 2 0 0 -3.236735 -4.312385 -4.312385 5.388034 + 2 1 1 0 -1.057345 5.580618 5.580618 -12.218582 + 2 1 0 1 -0.569815 3.037857 3.037857 -6.645529 + 2 0 2 0 33.682639 -189.593500 -189.593500 412.869638 + 2 0 1 1 20.025940 -100.903204 -100.903204 221.832347 + 2 0 0 2 7.592325 -59.049437 -59.049437 125.691198 + + + Parallel integral file used 1 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + QM/MM of Lys monomer + + + + charge = 1.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 N -0.185564 6.092231 3.317785 -0.007607 0.010857 0.015914 + 2 H 0.181669 5.247747 5.017408 -0.001821 0.005471 -0.011869 + 3 H 0.797436 7.755008 3.188582 -0.005752 -0.010657 0.000148 + 4 H -2.078621 6.438605 3.139539 0.013141 -0.002362 0.000413 + 5 H_L 0.396767 4.891630 1.854504 0.002038 -0.003310 -0.004605 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in mm_print_system + out mm_print_system + inqmmm_cons_fixed + in mm_set_solute_force_gen + out mm_set_solute_force_gen + in mm_set_solvent_force + out mm_set_solvent_force + outqmmm_cons_fixed +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.403131007 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403131007 (-.105842E+04 kjoule/mol) + classical energy 0.057249469 (0.150308E+03 kjoule/mol) + total qmmm energy -0.345881538 (-.908112E+03 kjoule/mol) +------------------------------------------------------------------------ + +@ 18 -0.34588154 -4.3D-05 0.00254 0.00000 0.00580 + in qmmm_main + inqmmm_bq_data_reload + outqmmm_bq_data_reload + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 5 5 + i_ig 19 20 + 21 22 16 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 5 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 5.0 434 + H 0.35 45 6.0 434 + H_L 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 116.9 + Time prior to 1st pass: 116.9 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47641688 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.4030783312 -7.27D+01 2.11D-04 3.28D-05 117.4 + d= 0,ls=0.0,diis 2 -56.4030826221 -4.29D-06 6.66D-05 3.85D-06 117.6 + d= 0,ls=0.0,diis 3 -56.4030828722 -2.50D-07 2.90D-05 1.95D-06 117.8 + d= 0,ls=0.0,diis 4 -56.4030830557 -1.84D-07 7.08D-06 1.35D-07 117.9 + + + Total DFT energy = -56.403083055718 + One electron energy = -104.738977937872 + Coulomb energy = 39.657768695472 + Exchange-Corr. energy = -7.599633980801 + Nuclear repulsion energy = 16.277760167483 + + Numeric. integr. density = 9.999999440894 + + Total iterative time = 1.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.424159D+01 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 -0.989767 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.158128D+00 + MO Center= -9.8D-02, 3.2D+00, 1.8D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.458689 1 N s 2 0.433268 1 N s + 1 -0.208366 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.742137D-01 + MO Center= -2.3D-01, 3.2D+00, 1.9D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 -0.370120 1 N px 5 -0.319555 1 N pz + 16 -0.226616 2 H s 20 0.220199 4 H s + 7 -0.216526 1 N px 4 0.205563 1 N py + 9 -0.186941 1 N pz + + Vector 4 Occ=2.000000D+00 E=-7.724850D-01 + MO Center= -3.8D-02, 3.4D+00, 1.8D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -0.355386 1 N py 3 -0.351355 1 N px + 18 -0.254647 3 H s 8 -0.208065 1 N py + 7 -0.205801 1 N px 5 0.178371 1 N pz + + Vector 5 Occ=2.000000D+00 E=-7.650393D-01 + MO Center= -2.4D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.383142 1 N pz 4 -0.335332 1 N py + 22 0.272140 5 H s 9 -0.228049 1 N pz + 8 -0.199476 1 N py + + Vector 6 Occ=0.000000D+00 E=-2.297469D-01 + MO Center= -6.4D-02, 3.2D+00, 1.7D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.660732 1 N s 23 0.749139 5 H s + 19 0.653394 3 H s 21 0.649525 4 H s + 17 0.648689 2 H s 2 -0.309445 1 N s + + Vector 7 Occ=0.000000D+00 E=-1.625798D-01 + MO Center= 1.1D-01, 2.9D+00, 1.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.422349 5 H s 9 -0.630783 1 N pz + 19 0.589216 3 H s 8 -0.548334 1 N py + 21 0.530839 4 H s 17 0.522051 2 H s + 5 -0.333817 1 N pz 4 -0.290338 1 N py + 22 -0.249558 5 H s 7 0.239203 1 N px + + Vector 8 Occ=0.000000D+00 E=-1.521678D-01 + MO Center= 8.6D-02, 3.8D+00, 1.8D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.431581 3 H s 21 -0.792288 4 H s + 17 -0.696928 2 H s 7 -0.604906 1 N px + 8 -0.598836 1 N py 3 -0.309134 1 N px + 4 -0.306187 1 N py 9 0.291055 1 N pz + 18 0.225088 3 H s + + Vector 9 Occ=0.000000D+00 E=-1.508341D-01 + MO Center= -5.1D-01, 3.1D+00, 2.2D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.293116 2 H s 21 -1.231553 4 H s + 7 -0.621293 1 N px 9 -0.549027 1 N pz + 8 0.360636 1 N py 3 -0.316274 1 N px + 5 -0.279475 1 N pz 16 0.200243 2 H s + 20 -0.190800 4 H s 4 0.183573 1 N py + + Vector 10 Occ=0.000000D+00 E= 2.984543D-01 + MO Center= -1.6D-01, 3.1D+00, 1.7D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.899627 1 N py 7 -0.838526 1 N px + 18 0.661291 3 H s 9 0.448565 1 N pz + 4 0.353444 1 N py 16 -0.344736 2 H s + 20 -0.340276 4 H s 3 0.329437 1 N px + 11 0.219395 1 N dxy 5 -0.175933 1 N pz + + Vector 11 Occ=0.000000D+00 E= 3.000043D-01 + MO Center= 1.8D-02, 3.3D+00, 1.6D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.960219 1 N px 9 0.749357 1 N pz + 20 0.589551 4 H s 16 -0.569737 2 H s + 8 -0.522414 1 N py 3 -0.372940 1 N px + 5 -0.289488 1 N pz 4 0.203431 1 N py + 10 0.160461 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 3.004778D-01 + MO Center= -1.5D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.940541 1 N pz 8 0.758226 1 N py + 22 0.704633 5 H s 5 -0.391400 1 N pz + 4 -0.317035 1 N py 7 -0.312981 1 N px + 16 -0.258878 2 H s 18 -0.258810 3 H s + 14 0.255263 1 N dyz 20 -0.216519 4 H s + + Vector 13 Occ=0.000000D+00 E= 5.166644D-01 + MO Center= 1.3D-01, 2.8D+00, 1.2D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.805459 5 H s 9 0.992564 1 N pz + 8 0.844684 1 N py 22 -0.734605 5 H s + 5 -0.620171 1 N pz 4 -0.527138 1 N py + 19 -0.491805 3 H s 21 -0.453352 4 H s + 17 -0.447701 2 H s 7 -0.382860 1 N px + + Vector 14 Occ=0.000000D+00 E= 5.308363D-01 + MO Center= 6.1D-02, 3.7D+00, 1.8D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.647188 3 H s 8 0.931266 1 N py + 7 0.928965 1 N px 21 0.880202 4 H s + 17 0.756128 2 H s 18 0.624048 3 H s + 4 -0.587017 1 N py 3 -0.585578 1 N px + 9 -0.426363 1 N pz 20 -0.326050 4 H s + + Vector 15 Occ=0.000000D+00 E= 5.322221D-01 + MO Center= -4.1D-01, 3.1D+00, 2.1D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.458165 2 H s 21 -1.388474 4 H s + 7 -0.946405 1 N px 9 -0.839771 1 N pz + 3 0.597113 1 N px 8 0.559378 1 N py + 16 -0.548479 2 H s 5 0.529854 1 N pz + 20 0.524487 4 H s 4 -0.352939 1 N py + + + center of mass + -------------- + x = 0.03607345 y = 5.63679659 z = 2.76191169 + + moments of inertia (a.u.) + ------------------ + 34.572544686006 4.773510211609 5.784232706550 + 4.773510211609 27.038728146321 -11.986967731429 + 5.784232706550 -11.986967731429 22.276644841388 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.169274 0.915145 0.915145 -1.999564 + 1 0 1 0 6.074941 -30.452682 -30.452682 66.980305 + 1 0 0 1 3.286881 -16.569974 -16.569974 36.426830 + + 2 2 0 0 -3.231147 -4.315461 -4.315461 5.399775 + 2 1 1 0 -1.039177 5.580634 5.580634 -12.200446 + 2 1 0 1 -0.552556 3.036044 3.036044 -6.624644 + 2 0 2 0 33.641249 -189.626870 -189.626870 412.894989 + 2 0 1 1 19.972885 -100.931643 -100.931643 221.836171 + 2 0 0 2 7.551812 -59.072930 -59.072930 125.697671 + + + Parallel integral file used 1 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + QM/MM of Lys monomer + + + + charge = 1.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 N -0.186200 6.093830 3.320051 -0.008324 0.011874 0.017985 + 2 H 0.186192 5.242142 5.014058 -0.001532 0.005151 -0.012426 + 3 H 0.800799 7.754288 3.184191 -0.005382 -0.010593 -0.000257 + 4 H -2.079445 6.435353 3.133434 0.013043 -0.002611 -0.000183 + 5 H_L 0.396288 4.891714 1.854791 0.002195 -0.003821 -0.005119 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in mm_print_system + out mm_print_system + inqmmm_cons_fixed + in mm_set_solute_force_gen + out mm_set_solute_force_gen + in mm_set_solvent_force + out mm_set_solvent_force + outqmmm_cons_fixed +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.403083056 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403083056 (-.105829E+04 kjoule/mol) + classical energy 0.057145488 (0.150035E+03 kjoule/mol) + total qmmm energy -0.345937568 (-.908259E+03 kjoule/mol) +------------------------------------------------------------------------ + +@ 19 -0.34593757 -5.6D-05 0.00223 0.00000 0.00794 + in qmmm_main + inqmmm_bq_data_reload + outqmmm_bq_data_reload + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 5 5 + i_ig 19 20 + 21 22 16 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 5 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 5.0 434 + H 0.35 45 6.0 434 + H_L 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 118.6 + Time prior to 1st pass: 118.6 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47641647 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.4030973036 -7.27D+01 5.59D-05 2.15D-06 119.2 + d= 0,ls=0.0,diis 2 -56.4030976446 -3.41D-07 1.33D-05 2.12D-07 119.4 + d= 0,ls=0.0,diis 3 -56.4030976617 -1.71D-08 5.83D-06 5.66D-08 119.5 + + + Total DFT energy = -56.403097661659 + One electron energy = -104.738599618124 + Coulomb energy = 39.658286861350 + Exchange-Corr. energy = -7.599686201504 + Nuclear repulsion energy = 16.276901296619 + + Numeric. integr. density = 9.999999541408 + + Total iterative time = 0.9s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.424157D+01 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 -0.989767 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.158085D+00 + MO Center= -9.8D-02, 3.2D+00, 1.8D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.458713 1 N s 2 -0.433258 1 N s + 1 0.208364 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.740341D-01 + MO Center= -2.4D-01, 3.2D+00, 1.9D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.391841 1 N px 5 0.305380 1 N pz + 7 0.229262 1 N px 20 -0.228595 4 H s + 16 0.217911 2 H s 4 -0.185787 1 N py + 9 0.178762 1 N pz + + Vector 4 Occ=2.000000D+00 E=-7.724455D-01 + MO Center= -2.3D-02, 3.4D+00, 1.8D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.370688 1 N py 3 0.326701 1 N px + 18 0.255457 3 H s 8 0.217009 1 N py + 5 -0.193532 1 N pz 7 0.191271 1 N px + + Vector 5 Occ=2.000000D+00 E=-7.651534D-01 + MO Center= -2.4D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.387215 1 N pz 4 -0.330275 1 N py + 22 0.272229 5 H s 9 -0.230492 1 N pz + 8 -0.196439 1 N py + + Vector 6 Occ=0.000000D+00 E=-2.297546D-01 + MO Center= -6.4D-02, 3.2D+00, 1.7D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.660696 1 N s 23 -0.748736 5 H s + 17 -0.651969 2 H s 19 -0.651244 3 H s + 21 -0.648760 4 H s 2 0.309465 1 N s + + Vector 7 Occ=0.000000D+00 E=-1.624795D-01 + MO Center= 1.0D-01, 2.8D+00, 1.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.423401 5 H s 9 -0.641258 1 N pz + 19 0.570725 3 H s 17 0.545451 2 H s + 8 -0.536683 1 N py 21 0.526120 4 H s + 5 -0.339235 1 N pz 4 -0.284084 1 N py + 22 -0.249525 5 H s 7 0.239344 1 N px + + Vector 8 Occ=0.000000D+00 E=-1.520931D-01 + MO Center= 2.1D-01, 3.7D+00, 1.9D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.431843 3 H s 17 0.889562 2 H s + 8 0.658093 1 N py 21 0.569586 4 H s + 7 0.490901 1 N px 9 -0.367928 1 N pz + 4 0.336418 1 N py 3 0.250782 1 N px + 18 -0.224692 3 H s 5 -0.187867 1 N pz + + Vector 9 Occ=0.000000D+00 E=-1.510447D-01 + MO Center= -6.3D-01, 3.1D+00, 2.1D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.351918 4 H s 17 -1.151819 2 H s + 7 0.714968 1 N px 9 0.486440 1 N pz + 3 0.364203 1 N px 8 -0.261943 1 N py + 5 0.247824 1 N pz 20 0.209628 4 H s + 16 -0.178877 2 H s 19 -0.178236 3 H s + + Vector 10 Occ=0.000000D+00 E= 2.983015D-01 + MO Center= -1.5D-01, 3.1D+00, 1.7D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.886742 1 N py 7 0.879951 1 N px + 18 -0.664919 3 H s 9 -0.390619 1 N pz + 20 0.365389 4 H s 4 -0.348779 1 N py + 3 -0.345095 1 N px 16 0.310301 2 H s + 11 -0.222222 1 N dxy 5 0.153458 1 N pz + + Vector 11 Occ=0.000000D+00 E= 3.000702D-01 + MO Center= 1.6D-02, 3.3D+00, 1.7D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.947375 1 N px 9 0.659265 1 N pz + 8 -0.645610 1 N py 20 0.592737 4 H s + 16 -0.553684 2 H s 3 -0.368986 1 N px + 4 0.254248 1 N py 5 -0.252477 1 N pz + 10 0.163902 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 3.006375D-01 + MO Center= -1.6D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.028392 1 N pz 22 0.698109 5 H s + 8 0.674771 1 N py 5 -0.425310 1 N pz + 16 -0.328134 2 H s 4 -0.283631 1 N py + 14 0.268272 1 N dyz 18 -0.239295 3 H s + 7 -0.226720 1 N px 20 -0.158496 4 H s + + Vector 13 Occ=0.000000D+00 E= 5.167590D-01 + MO Center= 1.3D-01, 2.8D+00, 1.2D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.805405 5 H s 9 -1.001430 1 N pz + 8 -0.834770 1 N py 22 0.734699 5 H s + 5 0.625721 1 N pz 4 0.520845 1 N py + 19 0.480772 3 H s 17 0.462641 2 H s + 21 0.450418 4 H s 7 0.382551 1 N px + + Vector 14 Occ=0.000000D+00 E= 5.309586D-01 + MO Center= 1.6D-01, 3.6D+00, 1.9D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.618534 3 H s 17 -1.065519 2 H s + 8 -1.037596 1 N py 7 -0.693016 1 N px + 4 0.654092 1 N py 18 -0.608780 3 H s + 9 0.596553 1 N pz 21 -0.554496 4 H s + 3 0.436865 1 N px 16 0.400228 2 H s + + Vector 15 Occ=0.000000D+00 E= 5.319560D-01 + MO Center= -5.1D-01, 3.2D+00, 2.0D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.545366 4 H s 17 -1.256965 2 H s + 7 1.130611 1 N px 9 0.720152 1 N pz + 3 -0.713249 1 N px 20 -0.578962 4 H s + 16 0.477260 2 H s 5 -0.454257 1 N pz + 8 -0.341434 1 N py 19 -0.299261 3 H s + + + center of mass + -------------- + x = 0.03590918 y = 5.63719551 z = 2.76246328 + + moments of inertia (a.u.) + ------------------ + 34.582006107391 4.772652932514 5.780222047423 + 4.772652932514 27.044421355541 -11.988563370272 + 5.780222047423 -11.988563370272 22.265818056519 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.169464 0.915144 0.915144 -1.999753 + 1 0 1 0 6.075222 -30.454502 -30.454502 66.984225 + 1 0 0 1 3.288980 -16.573556 -16.573556 36.436092 + + 2 2 0 0 -3.233252 -4.314741 -4.314741 5.396230 + 2 1 1 0 -1.042185 5.581789 5.581789 -12.205763 + 2 1 0 1 -0.553375 3.036442 3.036442 -6.626260 + 2 0 2 0 33.643885 -189.648812 -189.648812 412.941509 + 2 0 1 1 19.987156 -100.959353 -100.959353 221.905862 + 2 0 0 2 7.568553 -59.098440 -59.098440 125.765433 + + + Parallel integral file used 1 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + QM/MM of Lys monomer + + + + charge = 1.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 N -0.186145 6.094158 3.320463 -0.008321 0.012508 0.016988 + 2 H 0.186903 5.242402 5.016546 -0.001379 0.004831 -0.011617 + 3 H 0.799624 7.754196 3.185704 -0.005671 -0.010969 -0.000155 + 4 H -2.079101 6.436317 3.135466 0.013198 -0.002578 -0.000130 + 5 H_L 0.395837 4.892200 1.855138 0.002173 -0.003792 -0.005086 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in mm_print_system + out mm_print_system + inqmmm_cons_fixed + in mm_set_solute_force_gen + out mm_set_solute_force_gen + in mm_set_solvent_force + out mm_set_solvent_force + outqmmm_cons_fixed +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.403097662 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403097662 (-.105833E+04 kjoule/mol) + classical energy 0.057116141 (0.149958E+03 kjoule/mol) + total qmmm energy -0.345981521 (-.908374E+03 kjoule/mol) +------------------------------------------------------------------------ + +@ 20 -0.34598152 -4.4D-05 0.00221 0.00000 0.00853 + in qmmm_main + inqmmm_bq_data_reload + outqmmm_bq_data_reload + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 5 5 + i_ig 19 20 + 21 22 16 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 5 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 5.0 434 + H 0.35 45 6.0 434 + H_L 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 120.2 + Time prior to 1st pass: 120.2 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47641698 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.4030537341 -7.27D+01 1.62D-04 1.71D-05 120.8 + d= 0,ls=0.0,diis 2 -56.4030564662 -2.73D-06 4.68D-05 2.56D-06 120.9 + d= 0,ls=0.0,diis 3 -56.4030566049 -1.39D-07 2.32D-05 1.24D-06 121.1 + d= 0,ls=0.0,diis 4 -56.4030567224 -1.17D-07 5.20D-06 7.06D-08 121.3 + + + Total DFT energy = -56.403056722355 + One electron energy = -104.744951047486 + Coulomb energy = 39.661300743734 + Exchange-Corr. energy = -7.600053504280 + Nuclear repulsion energy = 16.280647085676 + + Numeric. integr. density = 10.000000273198 + + Total iterative time = 1.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.424157D+01 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.989767 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.158235D+00 + MO Center= -9.8D-02, 3.2D+00, 1.8D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.458594 1 N s 2 -0.433278 1 N s + 1 0.208368 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.745483D-01 + MO Center= -2.0D-01, 3.2D+00, 1.9D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.342645 1 N pz 3 -0.330236 1 N px + 16 -0.239789 2 H s 4 0.234630 1 N py + 20 0.203804 4 H s 9 -0.200153 1 N pz + 7 -0.193101 1 N px + + Vector 4 Occ=2.000000D+00 E=-7.722884D-01 + MO Center= -6.6D-02, 3.4D+00, 1.8D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 -0.389477 1 N px 4 -0.326687 1 N py + 18 -0.251035 3 H s 7 -0.228353 1 N px + 8 -0.191340 1 N py 20 0.159433 4 H s + 5 0.151968 1 N pz + + Vector 5 Occ=2.000000D+00 E=-7.651411D-01 + MO Center= -2.3D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.374676 1 N pz 4 0.345250 1 N py + 22 -0.271851 5 H s 9 0.222963 1 N pz + 8 0.205444 1 N py + + Vector 6 Occ=0.000000D+00 E=-2.297059D-01 + MO Center= -6.5D-02, 3.2D+00, 1.7D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.660937 1 N s 23 -0.750059 5 H s + 19 -0.658312 3 H s 21 -0.651297 4 H s + 17 -0.641236 2 H s 2 0.309398 1 N s + + Vector 7 Occ=0.000000D+00 E=-1.625719D-01 + MO Center= 1.1D-01, 2.9D+00, 1.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.419794 5 H s 19 -0.629522 3 H s + 9 0.609123 1 N pz 8 0.573415 1 N py + 21 -0.538794 4 H s 17 -0.471683 2 H s + 5 0.322324 1 N pz 4 0.303573 1 N py + 22 0.249119 5 H s 7 -0.237117 1 N px + + Vector 8 Occ=0.000000D+00 E=-1.525708D-01 + MO Center= -9.7D-02, 3.8D+00, 1.7D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.379109 3 H s 21 -1.013430 4 H s + 7 -0.710694 1 N px 8 -0.510926 1 N py + 17 -0.470041 2 H s 3 -0.363675 1 N px + 4 -0.261558 1 N py 18 0.218108 3 H s + 9 0.203423 1 N pz 20 -0.159089 4 H s + + Vector 9 Occ=0.000000D+00 E=-1.502342D-01 + MO Center= -3.3D-01, 3.0D+00, 2.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.421727 2 H s 21 -1.049934 4 H s + 9 -0.611793 1 N pz 7 -0.496641 1 N px + 8 0.445996 1 N py 5 -0.310777 1 N pz + 19 -0.285267 3 H s 3 -0.252331 1 N px + 4 0.226555 1 N py 16 0.218325 2 H s + + Vector 10 Occ=0.000000D+00 E= 2.984367D-01 + MO Center= -1.8D-01, 3.1D+00, 1.7D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.903498 1 N py 7 0.682567 1 N px + 9 -0.656110 1 N pz 18 -0.626686 3 H s + 16 0.459373 2 H s 4 -0.353336 1 N py + 3 -0.270797 1 N px 5 0.257444 1 N pz + 20 0.251766 4 H s 11 -0.201356 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 2.997282D-01 + MO Center= 2.5D-02, 3.2D+00, 1.7D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.040603 1 N px 9 0.787742 1 N pz + 20 0.603116 4 H s 16 -0.528244 2 H s + 3 -0.403569 1 N px 5 -0.306542 1 N pz + 8 -0.229832 1 N py 10 0.155195 1 N dxx + 18 -0.154140 3 H s + + Vector 12 Occ=0.000000D+00 E= 3.005694D-01 + MO Center= -1.4D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.886417 1 N py 9 0.777707 1 N pz + 22 0.697706 5 H s 7 -0.412932 1 N px + 4 -0.367306 1 N py 5 -0.327323 1 N pz + 18 -0.296568 3 H s 20 -0.288248 4 H s + 14 0.228526 1 N dyz 3 0.169961 1 N px + + Vector 13 Occ=0.000000D+00 E= 5.166606D-01 + MO Center= 1.3D-01, 2.8D+00, 1.2D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.804602 5 H s 9 0.974734 1 N pz + 8 0.866088 1 N py 22 -0.734456 5 H s + 5 -0.608829 1 N pz 4 -0.540561 1 N py + 19 -0.516510 3 H s 21 -0.459079 4 H s + 17 -0.416100 2 H s 7 -0.381535 1 N px + + Vector 14 Occ=0.000000D+00 E= 5.302718D-01 + MO Center= -4.9D-02, 3.7D+00, 1.7D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.610912 3 H s 21 -1.108937 4 H s + 7 -1.086905 1 N px 8 -0.807119 1 N py + 3 0.684882 1 N px 18 -0.616361 3 H s + 4 0.508547 1 N py 17 -0.475682 2 H s + 20 0.406366 4 H s 9 0.277991 1 N pz + + Vector 15 Occ=0.000000D+00 E= 5.329964D-01 + MO Center= -3.0D-01, 3.1D+00, 2.1D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.556293 2 H s 21 1.222138 4 H s + 9 0.912051 1 N pz 7 0.761190 1 N px + 8 -0.706902 1 N py 5 -0.575847 1 N pz + 16 0.572846 2 H s 3 -0.480397 1 N px + 20 -0.474119 4 H s 4 0.446286 1 N py + + + center of mass + -------------- + x = 0.03569727 y = 5.63762785 z = 2.76322689 + + moments of inertia (a.u.) + ------------------ + 34.574379212678 4.761351378990 5.780506960466 + 4.761351378990 27.035556364220 -11.998444881471 + 5.780506960466 -11.998444881471 22.273049434438 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.169587 0.915275 0.915275 -2.000137 + 1 0 1 0 6.077829 -30.456715 -30.456715 66.991259 + 1 0 0 1 3.287108 -16.577778 -16.577778 36.442664 + + 2 2 0 0 -3.229159 -4.316147 -4.316147 5.403134 + 2 1 1 0 -1.040049 5.581088 5.581088 -12.202224 + 2 1 0 1 -0.555117 3.038699 3.038699 -6.632515 + 2 0 2 0 33.678596 -189.676651 -189.676651 413.031898 + 2 0 1 1 19.987675 -100.994503 -100.994503 221.976680 + 2 0 0 2 7.548520 -59.121128 -59.121128 125.790777 + + + Parallel integral file used 1 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + QM/MM of Lys monomer + + + + charge = 1.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 N -0.186165 6.094230 3.321808 -0.008104 0.009890 0.019829 + 2 H 0.186497 5.245110 5.011775 -0.001948 0.006113 -0.014245 + 3 H 0.801394 7.757244 3.185790 -0.004848 -0.009640 -0.000271 + 4 H -2.080201 6.436641 3.136742 0.012705 -0.002521 -0.000187 + 5 H_L 0.395325 4.892652 1.855702 0.002195 -0.003842 -0.005125 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in mm_print_system + out mm_print_system + inqmmm_cons_fixed + in mm_set_solute_force_gen + out mm_set_solute_force_gen + in mm_set_solvent_force + out mm_set_solvent_force + outqmmm_cons_fixed +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.403056722 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403056722 (-.105823E+04 kjoule/mol) + classical energy 0.057031630 (0.149737E+03 kjoule/mol) + total qmmm energy -0.346025092 (-.908489E+03 kjoule/mol) +------------------------------------------------------------------------ + +@ 21 -0.34602509 -4.4D-05 0.00227 0.00000 0.01009 + in qmmm_main + inqmmm_bq_data_reload + outqmmm_bq_data_reload + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 5 5 + i_ig 19 20 + 21 22 16 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 5 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 5.0 434 + H 0.35 45 6.0 434 + H_L 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 121.9 + Time prior to 1st pass: 121.9 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47641627 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.4029951685 -7.27D+01 6.85D-04 3.06D-04 122.5 + d= 0,ls=0.0,diis 2 -56.4030442471 -4.91D-05 1.91D-04 4.38D-05 122.7 + d= 0,ls=0.0,diis 3 -56.4030467736 -2.53D-06 9.45D-05 1.98D-05 122.8 + d= 0,ls=0.0,diis 4 -56.4030486201 -1.85D-06 2.29D-05 1.39D-06 123.0 + d= 0,ls=0.0,diis 5 -56.4030487619 -1.42D-07 2.07D-06 3.61D-09 123.2 + + + Total DFT energy = -56.403048761885 + One electron energy = -104.714982344241 + Coulomb energy = 39.646988440320 + Exchange-Corr. energy = -7.598323141258 + Nuclear repulsion energy = 16.263268283293 + + Numeric. integr. density = 10.000000223015 + + Total iterative time = 1.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.424169D+01 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 -0.989770 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.157599D+00 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.459117 1 N s 2 0.433216 1 N s + 1 -0.208361 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.739272D-01 + MO Center= -2.3D-01, 3.4D+00, 1.7D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.504687 1 N px 7 0.294566 1 N px + 20 -0.243823 4 H s 18 0.196249 3 H s + 4 0.151098 1 N py + + Vector 4 Occ=2.000000D+00 E=-7.717163D-01 + MO Center= -3.6D-02, 3.2D+00, 1.9D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -0.431073 1 N py 5 0.294848 1 N pz + 8 -0.252989 1 N py 16 0.239524 2 H s + 18 -0.176479 3 H s 9 0.173875 1 N pz + + Vector 5 Occ=2.000000D+00 E=-7.647993D-01 + MO Center= -2.2D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.434359 1 N pz 22 0.269720 5 H s + 4 -0.269232 1 N py 9 -0.259009 1 N pz + 8 -0.159872 1 N py + + Vector 6 Occ=0.000000D+00 E=-2.300930D-01 + MO Center= -6.1D-02, 3.1D+00, 1.7D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.657324 1 N s 23 -0.742409 5 H s + 17 -0.688504 2 H s 21 -0.638163 4 H s + 19 -0.627556 3 H s 2 0.309504 1 N s + + Vector 7 Occ=0.000000D+00 E=-1.630056D-01 + MO Center= 1.3D-01, 2.7D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.393524 5 H s 17 -0.840055 2 H s + 9 0.759893 1 N pz 5 0.402776 1 N pz + 21 -0.382435 4 H s 8 0.372836 1 N py + 19 -0.341871 3 H s 22 0.243716 5 H s + 7 -0.199326 1 N px 4 0.197849 1 N py + + Vector 8 Occ=0.000000D+00 E=-1.539889D-01 + MO Center= -1.5D-01, 3.2D+00, 2.2D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.243685 2 H s 21 0.899266 4 H s + 19 0.814541 3 H s 8 -0.697196 1 N py + 9 0.439298 1 N pz 4 -0.358863 1 N py + 7 0.348142 1 N px 23 -0.305555 5 H s + 5 0.225859 1 N pz 16 -0.203075 2 H s + + Vector 9 Occ=0.000000D+00 E=-1.495321D-01 + MO Center= -3.1D-01, 3.8D+00, 1.7D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.310920 3 H s 21 1.227839 4 H s + 7 0.808386 1 N px 3 0.409817 1 N px + 8 0.408268 1 N py 4 0.207091 1 N py + 18 -0.200635 3 H s 20 0.190187 4 H s + + Vector 10 Occ=0.000000D+00 E= 2.974552D-01 + MO Center= -1.3D-01, 3.1D+00, 1.8D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.986356 1 N px 8 0.869422 1 N py + 18 -0.672921 3 H s 20 0.428963 4 H s + 3 -0.380519 1 N px 4 -0.341408 1 N py + 11 -0.231572 1 N dxy 16 0.155235 2 H s + + Vector 11 Occ=0.000000D+00 E= 3.002855D-01 + MO Center= -5.3D-02, 3.3D+00, 1.9D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.926575 1 N py 7 -0.808392 1 N px + 22 0.589684 5 H s 20 -0.516049 4 H s + 4 -0.377352 1 N py 9 0.336058 1 N pz + 3 0.321907 1 N px 18 -0.216735 3 H s + 5 -0.150800 1 N pz + + Vector 12 Occ=0.000000D+00 E= 3.023596D-01 + MO Center= -1.2D-01, 3.3D+00, 1.7D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.218828 1 N pz 16 0.689094 2 H s + 5 0.496733 1 N pz 22 -0.375124 5 H s + 7 -0.334746 1 N px 14 -0.254082 1 N dyz + 20 -0.243228 4 H s 8 0.234836 1 N py + + Vector 13 Occ=0.000000D+00 E= 5.165646D-01 + MO Center= 1.3D-01, 2.8D+00, 1.3D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.779229 5 H s 9 1.128308 1 N pz + 22 -0.717226 5 H s 5 -0.705380 1 N pz + 17 -0.704304 2 H s 8 0.683515 1 N py + 4 -0.425910 1 N py 21 -0.369853 4 H s + 19 -0.346725 3 H s 7 -0.343332 1 N px + + Vector 14 Occ=0.000000D+00 E= 5.268349D-01 + MO Center= -2.9D-02, 3.0D+00, 2.3D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.632977 2 H s 8 0.999395 1 N py + 21 -0.810576 4 H s 9 -0.794325 1 N pz + 19 -0.739649 3 H s 16 -0.671224 2 H s + 4 -0.627221 1 N py 5 0.498059 1 N pz + 7 -0.485328 1 N px 23 0.306384 5 H s + + Vector 15 Occ=0.000000D+00 E= 5.341771D-01 + MO Center= -3.1D-01, 3.6D+00, 1.7D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.428888 3 H s 21 1.426381 4 H s + 7 1.244750 1 N px 3 -0.786504 1 N px + 8 0.601310 1 N py 20 -0.549923 4 H s + 18 0.523461 3 H s 4 -0.379788 1 N py + 11 0.186817 1 N dxy + + + center of mass + -------------- + x = 0.03542776 y = 5.63837366 z = 2.76382920 + + moments of inertia (a.u.) + ------------------ + 34.641509544159 4.783195187269 5.760406014928 + 4.783195187269 27.101765056312 -11.963411159006 + 5.760406014928 -11.963411159006 22.211063393147 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.168656 0.915414 0.915414 -1.999483 + 1 0 1 0 6.068241 -30.458549 -30.458549 66.985338 + 1 0 0 1 3.298752 -16.583192 -16.583192 36.465136 + + 2 2 0 0 -3.245180 -4.310879 -4.310879 5.376579 + 2 1 1 0 -1.046242 5.590162 5.590162 -12.226567 + 2 1 0 1 -0.546181 3.035473 3.035473 -6.617127 + 2 0 2 0 33.549605 -189.695492 -189.695492 412.940590 + 2 0 1 1 20.010548 -101.023986 -101.023986 222.058520 + 2 0 0 2 7.658544 -59.180050 -59.180050 126.018643 + + + Parallel integral file used 1 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + QM/MM of Lys monomer + + + + charge = 1.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 N -0.186345 6.096346 3.321013 -0.009140 0.021210 0.008440 + 2 H 0.192386 5.233857 5.035311 0.000427 0.000721 -0.003373 + 3 H 0.794001 7.746486 3.187791 -0.008318 -0.015365 0.000128 + 4 H -2.076125 6.436747 3.139208 0.014854 -0.002813 -0.000048 + 5 H_L 0.394667 4.893827 1.855735 0.002176 -0.003753 -0.005147 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in mm_print_system + out mm_print_system + inqmmm_cons_fixed + in mm_set_solute_force_gen + out mm_set_solute_force_gen + in mm_set_solvent_force + out mm_set_solvent_force + outqmmm_cons_fixed +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.403048762 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403048762 (-.105820E+04 kjoule/mol) + classical energy 0.057103886 (0.149926E+03 kjoule/mol) + total qmmm energy -0.345944876 (-.908278E+03 kjoule/mol) +------------------------------------------------------------------------ + + in qmmm_main + inqmmm_bq_data_reload + outqmmm_bq_data_reload + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 5 5 + i_ig 19 20 + 21 22 16 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 5 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 5.0 434 + H 0.35 45 6.0 434 + H_L 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 123.9 + Time prior to 1st pass: 123.9 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47645923 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.4030586259 -7.27D+01 5.43D-04 1.94D-04 124.4 + d= 0,ls=0.0,diis 2 -56.4030896994 -3.11D-05 1.52D-04 2.77D-05 124.6 + d= 0,ls=0.0,diis 3 -56.4030913147 -1.62D-06 7.48D-05 1.24D-05 124.8 + d= 0,ls=0.0,diis 4 -56.4030924677 -1.15D-06 1.82D-05 8.84D-07 124.9 + d= 0,ls=0.0,diis 5 -56.4030925574 -8.97D-08 1.63D-06 2.25D-09 125.1 + + + Total DFT energy = -56.403092557380 + One electron energy = -104.738194068477 + Coulomb energy = 39.657798544472 + Exchange-Corr. energy = -7.599631550084 + Nuclear repulsion energy = 16.276934516709 + + Numeric. integr. density = 9.999999435259 + + Total iterative time = 1.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.424160D+01 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.989768 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.158097D+00 + MO Center= -9.8D-02, 3.2D+00, 1.8D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.458713 1 N s 2 -0.433265 1 N s + 1 0.208365 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.741105D-01 + MO Center= -2.3D-01, 3.2D+00, 1.9D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 -0.383044 1 N px 5 -0.311183 1 N pz + 20 0.225155 4 H s 7 -0.224101 1 N px + 16 -0.221683 2 H s 4 0.194362 1 N py + 9 -0.182110 1 N pz + + Vector 4 Occ=2.000000D+00 E=-7.724436D-01 + MO Center= -2.9D-02, 3.4D+00, 1.8D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.364343 1 N py 3 0.337207 1 N px + 18 0.255207 3 H s 8 0.213301 1 N py + 7 0.197462 1 N px 5 -0.187444 1 N pz + + Vector 5 Occ=2.000000D+00 E=-7.651100D-01 + MO Center= -2.4D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.385630 1 N pz 4 -0.332390 1 N py + 22 0.272191 5 H s 9 -0.229547 1 N pz + 8 -0.197713 1 N py + + Vector 6 Occ=0.000000D+00 E=-2.297602D-01 + MO Center= -6.4D-02, 3.2D+00, 1.7D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.660634 1 N s 23 0.749003 5 H s + 19 0.652147 3 H s 17 0.650520 2 H s + 21 0.648966 4 H s 2 -0.309461 1 N s + + Vector 7 Occ=0.000000D+00 E=-1.625309D-01 + MO Center= 1.0D-01, 2.8D+00, 1.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.422808 5 H s 9 -0.636998 1 N pz + 19 0.579140 3 H s 8 -0.541704 1 N py + 17 0.535457 2 H s 21 0.527884 4 H s + 5 -0.337047 1 N pz 4 -0.286792 1 N py + 22 -0.249545 5 H s 7 0.238678 1 N px + + Vector 8 Occ=0.000000D+00 E=-1.521360D-01 + MO Center= 1.6D-01, 3.8D+00, 1.9D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.436482 3 H s 17 0.802318 2 H s + 21 0.676216 4 H s 8 0.632487 1 N py + 7 0.545892 1 N px 9 -0.333473 1 N pz + 4 0.323373 1 N py 3 0.278933 1 N px + 18 -0.225654 3 H s 5 -0.170281 1 N pz + + Vector 9 Occ=0.000000D+00 E=-1.509643D-01 + MO Center= -5.8D-01, 3.1D+00, 2.2D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.300790 4 H s 17 -1.221179 2 H s + 7 0.674036 1 N px 9 0.516252 1 N pz + 3 0.343273 1 N px 8 -0.309843 1 N py + 5 0.262928 1 N pz 20 0.201609 4 H s + 16 -0.189449 2 H s 4 -0.157792 1 N py + + Vector 10 Occ=0.000000D+00 E= 2.983511D-01 + MO Center= -1.5D-01, 3.1D+00, 1.7D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.890101 1 N py 7 -0.865570 1 N px + 18 0.663298 3 H s 9 0.413960 1 N pz + 20 -0.356933 4 H s 4 0.349987 1 N py + 3 0.339742 1 N px 16 -0.323386 2 H s + 11 0.221100 1 N dxy 5 -0.162578 1 N pz + + Vector 11 Occ=0.000000D+00 E= 3.000475D-01 + MO Center= 1.7D-02, 3.3D+00, 1.7D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.952385 1 N px 9 0.696968 1 N pz + 8 -0.599871 1 N py 20 0.591565 4 H s + 16 -0.561941 2 H s 3 -0.370495 1 N px + 5 -0.267909 1 N pz 4 0.235325 1 N py + 10 0.162662 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 3.005969D-01 + MO Center= -1.6D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.994357 1 N pz 8 0.711080 1 N py + 22 0.701811 5 H s 5 -0.412196 1 N pz + 16 -0.300220 2 H s 4 -0.298186 1 N py + 14 0.263431 1 N dyz 7 -0.258628 1 N px + 18 -0.249067 3 H s 20 -0.180872 4 H s + + Vector 13 Occ=0.000000D+00 E= 5.166964D-01 + MO Center= 1.3D-01, 2.8D+00, 1.2D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.805461 5 H s 9 -0.997975 1 N pz + 8 -0.838918 1 N py 22 0.734801 5 H s + 5 0.623540 1 N pz 4 0.523454 1 N py + 19 0.485547 3 H s 17 0.456063 2 H s + 21 0.451289 4 H s 7 0.381887 1 N px + + Vector 14 Occ=0.000000D+00 E= 5.308992D-01 + MO Center= 1.2D-01, 3.7D+00, 1.9D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.643168 3 H s 8 -0.991278 1 N py + 17 -0.917905 2 H s 7 -0.814712 1 N px + 21 -0.720464 4 H s 4 0.624876 1 N py + 18 -0.620260 3 H s 9 0.515761 1 N pz + 3 0.513573 1 N px 16 0.342436 2 H s + + Vector 15 Occ=0.000000D+00 E= 5.320514D-01 + MO Center= -4.6D-01, 3.1D+00, 2.1D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.476126 4 H s 17 1.365946 2 H s + 7 -1.046589 1 N px 9 -0.783038 1 N pz + 3 0.660274 1 N px 20 0.554584 4 H s + 16 -0.516657 2 H s 5 0.493975 1 N pz + 8 0.452973 1 N py 4 -0.285756 1 N py + + + center of mass + -------------- + x = 0.03564226 y = 5.63778004 z = 2.76334979 + + moments of inertia (a.u.) + ------------------ + 34.587935200686 4.765809101533 5.776428040572 + 4.765809101533 27.048956185441 -11.991348964313 + 5.776428040572 -11.991348964313 22.260332965823 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.169397 0.915303 0.915303 -2.000004 + 1 0 1 0 6.075860 -30.457095 -30.457095 66.990050 + 1 0 0 1 3.289493 -16.578878 -16.578878 36.447249 + + 2 2 0 0 -3.232455 -4.315077 -4.315077 5.397698 + 2 1 1 0 -1.041323 5.582935 5.582935 -12.207193 + 2 1 0 1 -0.553309 3.038044 3.038044 -6.629397 + 2 0 2 0 33.652067 -189.680578 -189.680578 413.013222 + 2 0 1 1 19.992384 -101.000522 -101.000522 221.993428 + 2 0 0 2 7.570973 -59.133104 -59.133104 125.837181 + + + Parallel integral file used 1 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + QM/MM of Lys monomer + + + + charge = 1.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 N -0.186201 6.094662 3.321646 -0.008345 0.012221 0.017415 + 2 H 0.187699 5.242814 5.016578 -0.001444 0.004971 -0.011939 + 3 H 0.799885 7.755048 3.186199 -0.005543 -0.010787 -0.000189 + 4 H -2.079370 6.436662 3.137245 0.013142 -0.002582 -0.000158 + 5 H_L 0.395191 4.892891 1.855709 0.002190 -0.003823 -0.005129 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in mm_print_system + out mm_print_system + inqmmm_cons_fixed + in mm_set_solute_force_gen + out mm_set_solute_force_gen + in mm_set_solvent_force + out mm_set_solvent_force + outqmmm_cons_fixed +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.403092557 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403092557 (-.105832E+04 kjoule/mol) + classical energy 0.057048948 (0.149782E+03 kjoule/mol) + total qmmm energy -0.346043610 (-.908537E+03 kjoule/mol) +------------------------------------------------------------------------ + +@ 23 -0.34604361 -1.9D-05 0.00215 0.00000 0.00546 + in qmmm_main + inqmmm_bq_data_reload + outqmmm_bq_data_reload + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 5 5 + i_ig 19 20 + 21 22 16 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 5 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 5.0 434 + H 0.35 45 6.0 434 + H_L 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 125.8 + Time prior to 1st pass: 125.8 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47641495 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.4030802684 -7.27D+01 5.22D-05 1.77D-06 126.3 + d= 0,ls=0.0,diis 2 -56.4030805486 -2.80D-07 1.63D-05 3.01D-07 126.5 + d= 0,ls=0.0,diis 3 -56.4030805638 -1.52D-08 8.00D-06 1.58D-07 126.7 + + + Total DFT energy = -56.403080563799 + One electron energy = -104.740202115163 + Coulomb energy = 39.658259602233 + Exchange-Corr. energy = -7.599695768681 + Nuclear repulsion energy = 16.278557717813 + + Numeric. integr. density = 9.999999820021 + + Total iterative time = 0.9s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.424161D+01 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 -0.989767 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.158165D+00 + MO Center= -9.8D-02, 3.2D+00, 1.8D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.458662 1 N s 2 0.433275 1 N s + 1 -0.208367 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.742634D-01 + MO Center= -2.2D-01, 3.2D+00, 1.9D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 -0.360619 1 N px 5 -0.325152 1 N pz + 16 -0.230173 2 H s 20 0.216243 4 H s + 4 0.213616 1 N py 7 -0.210950 1 N px + 9 -0.190157 1 N pz + + Vector 4 Occ=2.000000D+00 E=-7.724093D-01 + MO Center= -4.4D-02, 3.4D+00, 1.8D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.361157 1 N px 4 0.348949 1 N py + 18 0.254118 3 H s 7 0.211578 1 N px + 8 0.204297 1 N py 5 -0.171411 1 N pz + + Vector 5 Occ=2.000000D+00 E=-7.651491D-01 + MO Center= -2.4D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.381649 1 N pz 4 -0.337058 1 N py + 22 0.272104 5 H s 9 -0.227151 1 N pz + 8 -0.200513 1 N py + + Vector 6 Occ=0.000000D+00 E=-2.297375D-01 + MO Center= -6.5D-02, 3.2D+00, 1.7D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.660784 1 N s 23 -0.749570 5 H s + 19 -0.654191 3 H s 21 -0.649965 4 H s + 17 -0.647052 2 H s 2 0.309440 1 N s + + Vector 7 Occ=0.000000D+00 E=-1.625358D-01 + MO Center= 1.0D-01, 2.9D+00, 1.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.421948 5 H s 9 0.626763 1 N pz + 19 -0.596760 3 H s 8 0.553274 1 N py + 21 -0.534298 4 H s 17 -0.511663 2 H s + 5 0.331627 1 N pz 4 0.292904 1 N py + 22 0.249438 5 H s 7 -0.239245 1 N px + + Vector 8 Occ=0.000000D+00 E=-1.522556D-01 + MO Center= 3.2D-02, 3.8D+00, 1.8D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.422157 3 H s 21 -0.865830 4 H s + 7 -0.640816 1 N px 17 -0.623228 2 H s + 8 -0.574041 1 N py 3 -0.327581 1 N px + 4 -0.293593 1 N py 9 0.261863 1 N pz + 18 0.223909 3 H s + + Vector 9 Occ=0.000000D+00 E=-1.507381D-01 + MO Center= -4.5D-01, 3.0D+00, 2.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.336951 2 H s 21 1.178712 4 H s + 7 0.583860 1 N px 9 0.568565 1 N pz + 8 -0.391998 1 N py 3 0.297135 1 N px + 5 0.289320 1 N pz 16 -0.206740 2 H s + 4 -0.199473 1 N py 20 0.182631 4 H s + + Vector 10 Occ=0.000000D+00 E= 2.983690D-01 + MO Center= -1.6D-01, 3.1D+00, 1.7D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.901597 1 N py 7 0.813295 1 N px + 18 -0.656710 3 H s 9 -0.487221 1 N pz + 16 0.365848 2 H s 4 -0.354042 1 N py + 20 0.326187 4 H s 3 -0.320144 1 N px + 11 -0.216682 1 N dxy 5 0.191230 1 N pz + + Vector 11 Occ=0.000000D+00 E= 2.999105D-01 + MO Center= 1.7D-02, 3.3D+00, 1.7D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.967800 1 N px 9 0.784328 1 N pz + 20 0.587143 4 H s 16 -0.571971 2 H s + 8 -0.453127 1 N py 3 -0.375536 1 N px + 5 -0.304144 1 N pz 4 0.175046 1 N py + 10 0.158136 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 3.005875D-01 + MO Center= -1.5D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.892811 1 N pz 8 0.799200 1 N py + 22 0.705176 5 H s 5 -0.372539 1 N pz + 7 -0.351438 1 N px 4 -0.332920 1 N py + 18 -0.268476 3 H s 14 0.247687 1 N dyz + 20 -0.242826 4 H s 16 -0.221715 2 H s + + Vector 13 Occ=0.000000D+00 E= 5.166803D-01 + MO Center= 1.3D-01, 2.8D+00, 1.2D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.805417 5 H s 9 0.989470 1 N pz + 8 0.848589 1 N py 22 -0.734939 5 H s + 5 -0.618141 1 N pz 4 -0.529524 1 N py + 19 -0.495810 3 H s 21 -0.455174 4 H s + 17 -0.440828 2 H s 7 -0.382541 1 N px + + Vector 14 Occ=0.000000D+00 E= 5.307330D-01 + MO Center= 2.0D-02, 3.7D+00, 1.8D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.639615 3 H s 7 -0.990832 1 N px + 21 -0.970467 4 H s 8 -0.890032 1 N py + 17 -0.654783 2 H s 3 0.624532 1 N px + 18 -0.622313 3 H s 4 0.560991 1 N py + 9 0.371186 1 N pz 20 0.358850 4 H s + + Vector 15 Occ=0.000000D+00 E= 5.323594D-01 + MO Center= -3.7D-01, 3.1D+00, 2.1D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.503365 2 H s 21 -1.328756 4 H s + 7 -0.881782 1 N px 9 -0.867694 1 N pz + 8 0.618997 1 N py 16 -0.562809 2 H s + 3 0.556368 1 N px 5 0.547542 1 N pz + 20 0.504584 4 H s 4 -0.390605 1 N py + + + center of mass + -------------- + x = 0.03549340 y = 5.63808739 z = 2.76385641 + + moments of inertia (a.u.) + ------------------ + 34.586548615365 4.760887582161 5.775623556137 + 4.760887582161 27.047640584049 -11.995449411942 + 5.775623556137 -11.995449411942 22.258562651494 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.169565 0.915432 0.915432 -2.000428 + 1 0 1 0 6.076903 -30.458485 -30.458485 66.993874 + 1 0 0 1 3.289386 -16.581866 -16.581866 36.453119 + + 2 2 0 0 -3.231205 -4.315412 -4.315412 5.399619 + 2 1 1 0 -1.041763 5.583494 5.583494 -12.208751 + 2 1 0 1 -0.554535 3.039399 3.039399 -6.633332 + 2 0 2 0 33.665607 -189.697578 -189.697578 413.060764 + 2 0 1 1 19.996640 -101.024142 -101.024142 222.044923 + 2 0 0 2 7.568047 -59.151173 -59.151173 125.870394 + + + Parallel integral file used 1 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + QM/MM of Lys monomer + + + + charge = 1.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 N -0.186199 6.094792 3.322368 -0.008193 0.011403 0.018287 + 2 H 0.187737 5.243935 5.015339 -0.001637 0.005401 -0.012782 + 3 H 0.800178 7.756106 3.186701 -0.005329 -0.010424 -0.000206 + 4 H -2.079784 6.437021 3.138453 0.012965 -0.002548 -0.000166 + 5 H_L 0.394835 4.893271 1.856052 0.002194 -0.003832 -0.005133 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in mm_print_system + out mm_print_system + inqmmm_cons_fixed + in mm_set_solute_force_gen + out mm_set_solute_force_gen + in mm_set_solvent_force + out mm_set_solvent_force + outqmmm_cons_fixed +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.403080564 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403080564 (-.105829E+04 kjoule/mol) + classical energy 0.057004073 (0.149664E+03 kjoule/mol) + total qmmm energy -0.346076491 (-.908624E+03 kjoule/mol) +------------------------------------------------------------------------ + +@ 24 -0.34607649 -3.3D-05 0.00212 0.00000 0.00711 + in qmmm_main + inqmmm_bq_data_reload + outqmmm_bq_data_reload + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 5 5 + i_ig 19 20 + 21 22 16 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 5 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 5.0 434 + H 0.35 45 6.0 434 + H_L 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 127.3 + Time prior to 1st pass: 127.3 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47643481 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.4031064529 -7.27D+01 1.41D-04 1.28D-05 127.9 + d= 0,ls=0.0,diis 2 -56.4031084117 -1.96D-06 4.75D-05 2.58D-06 128.1 + d= 0,ls=0.0,diis 3 -56.4031085379 -1.26D-07 2.30D-05 1.37D-06 128.2 + d= 0,ls=0.0,diis 4 -56.4031086707 -1.33D-07 4.14D-06 4.01D-08 128.4 + + + Total DFT energy = -56.403108670736 + One electron energy = -104.732782822891 + Coulomb energy = 39.655061466185 + Exchange-Corr. energy = -7.599302159119 + Nuclear repulsion energy = 16.273914845090 + + Numeric. integr. density = 9.999999847333 + + Total iterative time = 1.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.424162D+01 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.989768 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.157986D+00 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.458808 1 N s 2 0.433254 1 N s + 1 -0.208364 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.738856D-01 + MO Center= -2.6D-01, 3.2D+00, 1.9D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.427901 1 N px 5 0.277149 1 N pz + 7 0.250359 1 N px 20 -0.241670 4 H s + 16 0.199918 2 H s 9 0.162380 1 N pz + + Vector 4 Occ=2.000000D+00 E=-7.724480D-01 + MO Center= -2.0D-04, 3.4D+00, 1.8D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -0.393157 1 N py 3 -0.278585 1 N px + 18 -0.253795 3 H s 8 -0.230181 1 N py + 5 0.222256 1 N pz 7 -0.162970 1 N px + 16 0.162020 2 H s + + Vector 5 Occ=2.000000D+00 E=-7.650715D-01 + MO Center= -2.4D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.392857 1 N pz 4 -0.324160 1 N py + 22 0.272237 5 H s 9 -0.233906 1 N pz + 8 -0.192773 1 N py + + Vector 6 Occ=0.000000D+00 E=-2.298141D-01 + MO Center= -6.4D-02, 3.2D+00, 1.7D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.660225 1 N s 23 0.748121 5 H s + 17 0.656475 2 H s 19 0.648565 3 H s + 21 0.647035 4 H s 2 -0.309497 1 N s + + Vector 7 Occ=0.000000D+00 E=-1.625413D-01 + MO Center= 1.1D-01, 2.8D+00, 1.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.423148 5 H s 9 0.655937 1 N pz + 17 -0.579024 2 H s 19 -0.548082 3 H s + 8 0.520190 1 N py 21 -0.513115 4 H s + 5 0.347098 1 N pz 4 0.275444 1 N py + 22 0.249538 5 H s 7 -0.235286 1 N px + + Vector 8 Occ=0.000000D+00 E=-1.521603D-01 + MO Center= 3.1D-01, 3.5D+00, 2.2D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.312007 3 H s 17 1.197598 2 H s + 8 0.719469 1 N py 9 -0.490784 1 N pz + 4 0.367915 1 N py 5 -0.250754 1 N pz + 7 0.225949 1 N px 18 -0.205317 3 H s + 16 0.188933 2 H s + + Vector 9 Occ=0.000000D+00 E=-1.511339D-01 + MO Center= -7.3D-01, 3.4D+00, 1.9D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.471032 4 H s 7 -0.838889 1 N px + 17 0.790239 2 H s 19 0.628679 3 H s + 3 -0.427448 1 N px 9 -0.332020 1 N pz + 20 -0.228295 4 H s 5 -0.169283 1 N pz + + Vector 10 Occ=0.000000D+00 E= 2.982600D-01 + MO Center= -1.4D-01, 3.1D+00, 1.8D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.923407 1 N px 8 -0.874051 1 N py + 18 0.668351 3 H s 20 -0.391915 4 H s + 3 0.361077 1 N px 4 0.344255 1 N py + 9 0.314737 1 N pz 16 -0.266558 2 H s + 11 0.225610 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 3.002216D-01 + MO Center= 7.7D-03, 3.3D+00, 1.7D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.934287 1 N px 8 0.839653 1 N py + 20 -0.596754 4 H s 16 0.460146 2 H s + 9 -0.377081 1 N pz 3 0.366297 1 N px + 4 -0.335679 1 N py 22 0.284738 5 H s + 10 -0.167707 1 N dxx 18 -0.157749 3 H s + + Vector 12 Occ=0.000000D+00 E= 3.007364D-01 + MO Center= -1.6D-01, 3.3D+00, 1.8D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.182491 1 N pz 22 -0.645258 5 H s + 5 0.484311 1 N pz 16 0.477710 2 H s + 8 -0.435952 1 N py 14 -0.285283 1 N dyz + 4 0.188508 1 N py 18 0.179329 3 H s + + Vector 13 Occ=0.000000D+00 E= 5.166950D-01 + MO Center= 1.3D-01, 2.8D+00, 1.2D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.804977 5 H s 9 1.014508 1 N pz + 8 0.820740 1 N py 22 -0.734356 5 H s + 5 -0.633975 1 N pz 4 -0.512007 1 N py + 17 -0.484648 2 H s 19 -0.467564 3 H s + 21 -0.442567 4 H s 7 -0.378357 1 N px + + Vector 14 Occ=0.000000D+00 E= 5.307402D-01 + MO Center= 1.7D-01, 3.3D+00, 2.2D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.504168 2 H s 19 1.331117 3 H s + 8 -1.092575 1 N py 9 0.835734 1 N pz + 4 0.688594 1 N py 16 0.574467 2 H s + 5 -0.526646 1 N pz 18 -0.491966 3 H s + + Vector 15 Occ=0.000000D+00 E= 5.319024D-01 + MO Center= -5.1D-01, 3.4D+00, 1.8D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.631693 4 H s 7 1.319174 1 N px + 19 -0.961838 3 H s 3 -0.832212 1 N px + 17 -0.687075 2 H s 20 -0.608851 4 H s + 9 0.394182 1 N pz 18 0.367230 3 H s + 16 0.265187 2 H s 5 -0.248592 1 N pz + + + center of mass + -------------- + x = 0.03530205 y = 5.63850457 z = 2.76439627 + + moments of inertia (a.u.) + ------------------ + 34.605087317988 4.761712712958 5.769757864834 + 4.761712712958 27.064817685226 -11.988848181505 + 5.769757864834 -11.988848181505 22.242884299706 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.169220 0.915592 0.915592 -2.000404 + 1 0 1 0 6.075270 -30.459927 -30.459927 66.995124 + 1 0 0 1 3.292228 -16.585566 -16.585566 36.463359 + + 2 2 0 0 -3.234741 -4.314546 -4.314546 5.394350 + 2 1 1 0 -1.041768 5.586130 5.586130 -12.214029 + 2 1 0 1 -0.552244 3.039651 3.039651 -6.631546 + 2 0 2 0 33.643490 -189.714922 -189.714922 413.073334 + 2 0 1 1 20.005017 -101.049427 -101.049427 222.103872 + 2 0 0 2 7.593419 -59.180655 -59.180655 125.954730 + + + Parallel integral file used 1 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + QM/MM of Lys monomer + + + + charge = 1.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 N -0.186298 6.095423 3.322734 -0.008613 0.013592 0.015899 + 2 H 0.189385 5.241628 5.020578 -0.001131 0.004249 -0.010464 + 3 H 0.798820 7.754512 3.187450 -0.005918 -0.011398 -0.000144 + 4 H -2.078912 6.437164 3.139883 0.013467 -0.002623 -0.000139 + 5 H_L 0.394391 4.893858 1.856307 0.002195 -0.003821 -0.005152 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in mm_print_system + out mm_print_system + inqmmm_cons_fixed + in mm_set_solute_force_gen + out mm_set_solute_force_gen + in mm_set_solvent_force + out mm_set_solvent_force + outqmmm_cons_fixed +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.403108671 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403108671 (-.105836E+04 kjoule/mol) + classical energy 0.056998370 (0.149649E+03 kjoule/mol) + total qmmm energy -0.346110301 (-.908713E+03 kjoule/mol) +------------------------------------------------------------------------ + +@ 25 -0.34611030 -3.4D-05 0.00220 0.00000 0.00842 + in qmmm_main + inqmmm_bq_data_reload + outqmmm_bq_data_reload + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 5 5 + i_ig 19 20 + 21 22 16 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 5 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 5.0 434 + H 0.35 45 6.0 434 + H_L 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 129.1 + Time prior to 1st pass: 129.1 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47641596 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.4028956099 -7.27D+01 4.94D-04 1.60D-04 129.7 + d= 0,ls=0.0,diis 2 -56.4029203342 -2.47D-05 1.57D-04 2.88D-05 129.8 + d= 0,ls=0.0,diis 3 -56.4029218351 -1.50D-06 7.65D-05 1.45D-05 130.0 + d= 0,ls=0.0,diis 4 -56.4029232244 -1.39D-06 1.53D-05 5.78D-07 130.2 + d= 0,ls=0.0,diis 5 -56.4029232838 -5.93D-08 1.44D-06 1.71D-09 130.3 + + + Total DFT energy = -56.402923283765 + One electron energy = -104.760073388500 + Coulomb energy = 39.668109349139 + Exchange-Corr. energy = -7.600890074341 + Nuclear repulsion energy = 16.289930829937 + + Numeric. integr. density = 9.999999466258 + + Total iterative time = 1.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.424149D+01 + MO Center= -9.8D-02, 3.2D+00, 1.8D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 -0.989765 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.158584D+00 + MO Center= -9.8D-02, 3.2D+00, 1.8D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.458284 1 N s 2 -0.433313 1 N s + 1 0.208374 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.755345D-01 + MO Center= -1.5D-01, 3.2D+00, 1.9D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.375735 1 N pz 3 -0.266967 1 N px + 4 0.263637 1 N py 16 -0.255101 2 H s + 9 -0.218696 1 N pz 20 0.176170 4 H s + 7 -0.155839 1 N px 8 0.153499 1 N py + + Vector 4 Occ=2.000000D+00 E=-7.719913D-01 + MO Center= -1.1D-01, 3.4D+00, 1.7D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 -0.435868 1 N px 4 -0.280029 1 N py + 7 -0.256000 1 N px 18 -0.241205 3 H s + 20 0.188766 4 H s 8 -0.164167 1 N py + + Vector 5 Occ=2.000000D+00 E=-7.652226D-01 + MO Center= -2.3D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -0.364750 1 N py 5 -0.356577 1 N pz + 22 0.270715 5 H s 8 -0.217189 1 N py + 9 -0.212118 1 N pz + + Vector 6 Occ=0.000000D+00 E=-2.296032D-01 + MO Center= -6.7D-02, 3.2D+00, 1.7D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.661187 1 N s 23 0.752413 5 H s + 19 0.667831 3 H s 21 0.656665 4 H s + 17 0.623961 2 H s 2 -0.309205 1 N s + + Vector 7 Occ=0.000000D+00 E=-1.627525D-01 + MO Center= 1.1D-01, 2.9D+00, 1.2D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.409686 5 H s 19 0.700036 3 H s + 8 -0.617711 1 N py 9 -0.565296 1 N pz + 21 0.552739 4 H s 17 0.373302 2 H s + 4 -0.327111 1 N py 5 -0.299257 1 N pz + 22 -0.247556 5 H s 7 0.233835 1 N px + + Vector 8 Occ=0.000000D+00 E=-1.534830D-01 + MO Center= -2.8D-01, 3.8D+00, 1.7D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.289368 3 H s 21 -1.177277 4 H s + 7 -0.782863 1 N px 8 -0.417239 1 N py + 3 -0.401732 1 N px 17 -0.271098 2 H s + 4 -0.214174 1 N py 18 0.205952 3 H s + 20 -0.185468 4 H s + + Vector 9 Occ=0.000000D+00 E=-1.484974D-01 + MO Center= -1.5D-01, 3.0D+00, 2.4D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.528104 2 H s 21 0.841653 4 H s + 9 0.675446 1 N pz 8 -0.482003 1 N py + 19 0.437089 3 H s 7 0.371151 1 N px + 5 0.341103 1 N pz 4 -0.243370 1 N py + 16 -0.229240 2 H s 3 0.187468 1 N px + + Vector 10 Occ=0.000000D+00 E= 2.978635D-01 + MO Center= -1.8D-01, 3.2D+00, 1.6D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.038936 1 N pz 8 -0.802134 1 N py + 16 -0.664638 2 H s 18 0.444028 3 H s + 5 -0.404452 1 N pz 4 0.307931 1 N py + 14 0.179553 1 N dyz 22 0.176208 5 H s + 7 -0.153229 1 N px + + Vector 11 Occ=0.000000D+00 E= 2.995953D-01 + MO Center= 1.6D-02, 3.1D+00, 1.8D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.216895 1 N px 20 0.636332 4 H s + 3 -0.475799 1 N px 18 -0.447434 3 H s + 9 0.418647 1 N pz 8 0.265400 1 N py + 16 -0.251981 2 H s 11 -0.174082 1 N dxy + 5 -0.161304 1 N pz + + Vector 12 Occ=0.000000D+00 E= 3.006565D-01 + MO Center= -1.3D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.968226 1 N py 22 0.679952 5 H s + 9 0.648773 1 N pz 7 -0.454868 1 N px + 4 -0.399853 1 N py 18 -0.328050 3 H s + 20 -0.323747 4 H s 5 -0.276398 1 N pz + 14 0.205896 1 N dyz 3 0.185775 1 N px + + Vector 13 Occ=0.000000D+00 E= 5.165209D-01 + MO Center= 1.3D-01, 2.8D+00, 1.2D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.800320 5 H s 9 -0.939023 1 N pz + 8 -0.906202 1 N py 22 0.732109 5 H s + 5 0.586072 1 N pz 4 0.565767 1 N py + 19 0.563590 3 H s 21 0.472594 4 H s + 7 0.380554 1 N px 17 0.355426 2 H s + + Vector 14 Occ=0.000000D+00 E= 5.290161D-01 + MO Center= -1.2D-01, 3.7D+00, 1.7D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.557380 3 H s 21 -1.235299 4 H s + 7 -1.172361 1 N px 3 0.738051 1 N px + 8 -0.705935 1 N py 18 -0.602544 3 H s + 20 0.447707 4 H s 4 0.444274 1 N py + 17 -0.285753 2 H s 11 -0.189047 1 N dxy + + Vector 15 Occ=0.000000D+00 E= 5.347825D-01 + MO Center= -2.6D-01, 3.2D+00, 2.1D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.549320 2 H s 21 -1.126099 4 H s + 9 -0.949097 1 N pz 8 0.768479 1 N py + 7 -0.625557 1 N px 5 0.599890 1 N pz + 19 -0.591621 3 H s 16 -0.538331 2 H s + 4 -0.485595 1 N py 20 0.468712 4 H s + + + center of mass + -------------- + x = 0.03510651 y = 5.63880298 z = 2.76524309 + + moments of inertia (a.u.) + ------------------ + 34.560712176099 4.740595361593 5.779117959975 + 4.740595361593 27.026631098215 -12.017541110989 + 5.779117959975 -12.017541110989 22.269481976183 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.170603 0.915908 0.915908 -2.002419 + 1 0 1 0 6.082557 -30.461957 -30.461957 67.006470 + 1 0 0 1 3.285439 -16.589592 -16.589592 36.464624 + + 2 2 0 0 -3.222202 -4.318293 -4.318293 5.414384 + 2 1 1 0 -1.043232 5.583570 5.583570 -12.210373 + 2 1 0 1 -0.561387 3.044814 3.044814 -6.651016 + 2 0 2 0 33.739592 -189.740632 -189.740632 413.220855 + 2 0 1 1 20.000188 -101.087938 -101.087938 222.176065 + 2 0 0 2 7.525371 -59.190388 -59.190388 125.906147 + + + Parallel integral file used 1 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + QM/MM of Lys monomer + + + + charge = 1.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 N -0.186134 6.094605 3.324881 -0.007038 0.005791 0.024633 + 2 H 0.186222 5.250406 5.004528 -0.002980 0.008433 -0.018840 + 3 H 0.802950 7.761803 3.187625 -0.003853 -0.007986 -0.000365 + 4 H -2.082607 6.437901 3.141235 0.011652 -0.002344 -0.000264 + 5 H_L 0.393955 4.894123 1.857070 0.002219 -0.003894 -0.005163 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in mm_print_system + out mm_print_system + inqmmm_cons_fixed + in mm_set_solute_force_gen + out mm_set_solute_force_gen + in mm_set_solvent_force + out mm_set_solvent_force + outqmmm_cons_fixed +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.402923284 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.402923284 (-.105788E+04 kjoule/mol) + classical energy 0.056834801 (0.149220E+03 kjoule/mol) + total qmmm energy -0.346088483 (-.908655E+03 kjoule/mol) +------------------------------------------------------------------------ + + in qmmm_main + inqmmm_bq_data_reload + outqmmm_bq_data_reload + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 5 5 + i_ig 19 20 + 21 22 16 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 5 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 5.0 434 + H 0.35 45 6.0 434 + H_L 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 131.0 + Time prior to 1st pass: 131.0 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 23821204 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.4030681292 -7.27D+01 3.65D-04 8.65D-05 131.6 + d= 0,ls=0.0,diis 2 -56.4030815283 -1.34D-05 1.16D-04 1.56D-05 131.7 + d= 0,ls=0.0,diis 3 -56.4030823335 -8.05D-07 5.66D-05 7.97D-06 131.9 + d= 0,ls=0.0,diis 4 -56.4030830976 -7.64D-07 1.12D-05 3.10D-07 132.1 + d= 0,ls=0.0,diis 5 -56.4030831295 -3.19D-08 1.07D-06 9.43D-10 132.2 + + + Total DFT energy = -56.403083129475 + One electron energy = -104.740105472970 + Coulomb energy = 39.658724938343 + Exchange-Corr. energy = -7.599744324838 + Nuclear repulsion energy = 16.278041729990 + + Numeric. integr. density = 9.999999677611 + + Total iterative time = 1.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.424159D+01 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.989767 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.158138D+00 + MO Center= -9.8D-02, 3.2D+00, 1.8D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.458678 1 N s 2 -0.433269 1 N s + 1 0.208366 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.742265D-01 + MO Center= -2.2D-01, 3.2D+00, 1.9D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.364510 1 N px 5 0.322764 1 N pz + 16 0.228857 2 H s 20 -0.217746 4 H s + 7 0.213236 1 N px 4 -0.210561 1 N py + 9 0.188786 1 N pz + + Vector 4 Occ=2.000000D+00 E=-7.724028D-01 + MO Center= -4.2D-02, 3.4D+00, 1.8D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.357288 1 N px 4 0.351504 1 N py + 18 0.254336 3 H s 7 0.209301 1 N px + 8 0.205792 1 N py 5 -0.174269 1 N pz + + Vector 5 Occ=2.000000D+00 E=-7.651288D-01 + MO Center= -2.4D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.382348 1 N pz 4 -0.336318 1 N py + 22 0.272118 5 H s 9 -0.227580 1 N pz + 8 -0.200074 1 N py + + Vector 6 Occ=0.000000D+00 E=-2.297441D-01 + MO Center= -6.5D-02, 3.2D+00, 1.7D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.660718 1 N s 23 -0.749536 5 H s + 19 -0.653725 3 H s 21 -0.649755 4 H s + 17 -0.647686 2 H s 2 0.309442 1 N s + + Vector 7 Occ=0.000000D+00 E=-1.625414D-01 + MO Center= 1.0D-01, 2.9D+00, 1.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.422000 5 H s 9 -0.628781 1 N pz + 19 0.593571 3 H s 8 -0.551065 1 N py + 21 0.533353 4 H s 17 0.515934 2 H s + 5 -0.332704 1 N pz 4 -0.291743 1 N py + 22 -0.249464 5 H s 7 0.238971 1 N px + + Vector 8 Occ=0.000000D+00 E=-1.522294D-01 + MO Center= 5.2D-02, 3.8D+00, 1.8D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.426414 3 H s 21 -0.838935 4 H s + 17 -0.650304 2 H s 7 -0.627505 1 N px + 8 -0.583635 1 N py 3 -0.320749 1 N px + 4 -0.298478 1 N py 9 0.272830 1 N pz + 18 0.224485 3 H s + + Vector 9 Occ=0.000000D+00 E=-1.507836D-01 + MO Center= -4.7D-01, 3.0D+00, 2.2D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.321210 2 H s 21 -1.198661 4 H s + 7 -0.598334 1 N px 9 -0.560912 1 N pz + 8 0.380805 1 N py 3 -0.304546 1 N px + 5 -0.285475 1 N pz 16 0.204440 2 H s + 4 0.193809 1 N py 20 -0.185726 4 H s + + Vector 10 Occ=0.000000D+00 E= 2.983677D-01 + MO Center= -1.6D-01, 3.1D+00, 1.7D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.901594 1 N py 7 0.822355 1 N px + 18 -0.658756 3 H s 9 -0.471786 1 N pz + 16 0.357491 2 H s 4 -0.354194 1 N py + 20 0.331583 4 H s 3 -0.323523 1 N px + 11 -0.217845 1 N dxy 5 0.185146 1 N pz + + Vector 11 Occ=0.000000D+00 E= 2.999462D-01 + MO Center= 1.7D-02, 3.3D+00, 1.7D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.965216 1 N px 9 -0.771480 1 N pz + 20 -0.587930 4 H s 16 0.571808 2 H s + 8 0.479507 1 N py 3 0.374680 1 N px + 5 0.298793 1 N pz 4 -0.185851 1 N py + 10 -0.158975 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 3.006024D-01 + MO Center= -1.5D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.911652 1 N pz 8 -0.783678 1 N py + 22 -0.705419 5 H s 5 0.379934 1 N pz + 7 0.337589 1 N px 4 0.326842 1 N py + 18 0.264365 3 H s 14 -0.250696 1 N dyz + 16 0.235547 2 H s 20 0.233452 4 H s + + Vector 13 Occ=0.000000D+00 E= 5.166708D-01 + MO Center= 1.3D-01, 2.8D+00, 1.2D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.805449 5 H s 9 -0.991250 1 N pz + 8 -0.846653 1 N py 22 0.734997 5 H s + 5 0.619265 1 N pz 4 0.528300 1 N py + 19 0.493808 3 H s 21 0.454460 4 H s + 17 0.443358 2 H s 7 0.382080 1 N px + + Vector 14 Occ=0.000000D+00 E= 5.307713D-01 + MO Center= 3.4D-02, 3.7D+00, 1.8D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.643031 3 H s 7 -0.969243 1 N px + 21 -0.939560 4 H s 8 -0.905227 1 N py + 17 -0.690742 2 H s 18 -0.623035 3 H s + 3 0.610942 1 N px 4 0.570587 1 N py + 9 0.391059 1 N pz 20 0.347758 4 H s + + Vector 15 Occ=0.000000D+00 E= 5.322972D-01 + MO Center= -3.8D-01, 3.1D+00, 2.1D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.488527 2 H s 21 -1.350121 4 H s + 7 -0.905585 1 N px 9 -0.857434 1 N pz + 8 0.598684 1 N py 3 0.571375 1 N px + 16 -0.558290 2 H s 5 0.541039 1 N pz + 20 0.511591 4 H s 4 -0.377768 1 N py + + + center of mass + -------------- + x = 0.03525040 y = 5.63858337 z = 2.76461988 + + moments of inertia (a.u.) + ------------------ + 34.593281632550 4.756135609323 5.772239409986 + 4.756135609323 27.054664841330 -11.996457857834 + 5.772239409986 -11.996457857834 22.249872006907 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.169587 0.915674 0.915674 -2.000936 + 1 0 1 0 6.077205 -30.460458 -30.460458 66.998120 + 1 0 0 1 3.290422 -16.586635 -16.586635 36.463693 + + 2 2 0 0 -3.231439 -4.315536 -4.315536 5.399632 + 2 1 1 0 -1.042166 5.585449 5.585449 -12.213063 + 2 1 0 1 -0.554673 3.041012 3.041012 -6.636697 + 2 0 2 0 33.668971 -189.721646 -189.721646 413.112263 + 2 0 1 1 20.003724 -101.059620 -101.059620 222.122965 + 2 0 0 2 7.575308 -59.183268 -59.183268 125.941844 + + + Parallel integral file used 1 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + QM/MM of Lys monomer + + + + charge = 1.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 N -0.186255 6.095207 3.323301 -0.008215 0.011551 0.018151 + 2 H 0.188550 5.243946 5.016340 -0.001606 0.005326 -0.012621 + 3 H 0.799911 7.756437 3.187497 -0.005366 -0.010488 -0.000203 + 4 H -2.079888 6.437359 3.140240 0.012985 -0.002548 -0.000173 + 5 H_L 0.394276 4.893928 1.856508 0.002201 -0.003841 -0.005155 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in mm_print_system + out mm_print_system + inqmmm_cons_fixed + in mm_set_solute_force_gen + out mm_set_solute_force_gen + in mm_set_solvent_force + out mm_set_solvent_force + outqmmm_cons_fixed +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.403083129 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403083129 (-.105829E+04 kjoule/mol) + classical energy 0.056956748 (0.149540E+03 kjoule/mol) + total qmmm energy -0.346126381 (-.908755E+03 kjoule/mol) +------------------------------------------------------------------------ + +@ 27 -0.34612638 -1.6D-05 0.00209 0.00000 0.00490 + in qmmm_main + inqmmm_bq_data_reload + outqmmm_bq_data_reload + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 5 5 + i_ig 19 20 + 21 22 16 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 5 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 5.0 434 + H 0.35 45 6.0 434 + H_L 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 132.9 + Time prior to 1st pass: 132.9 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47641232 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.4030976615 -7.27D+01 7.44D-05 3.63D-06 133.5 + d= 0,ls=0.0,diis 2 -56.4030982335 -5.72D-07 2.28D-05 6.03D-07 133.6 + d= 0,ls=0.0,diis 3 -56.4030982651 -3.16D-08 1.12D-05 3.03D-07 133.8 + d= 0,ls=0.0,diis 4 -56.4030982940 -2.89D-08 2.36D-06 1.40D-08 134.0 + + + Total DFT energy = -56.403098294021 + One electron energy = -104.736082542632 + Coulomb energy = 39.656692034976 + Exchange-Corr. energy = -7.599499058961 + Nuclear repulsion energy = 16.275791272596 + + Numeric. integr. density = 9.999999672023 + + Total iterative time = 1.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.424161D+01 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 -0.989768 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.158055D+00 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.458749 1 N s 2 -0.433261 1 N s + 1 0.208365 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.740248D-01 + MO Center= -2.5D-01, 3.2D+00, 1.9D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 -0.399746 1 N px 5 -0.299455 1 N pz + 7 -0.233878 1 N px 20 0.231422 4 H s + 16 -0.214575 2 H s 4 0.178429 1 N py + 9 -0.175320 1 N pz + + Vector 4 Occ=2.000000D+00 E=-7.724431D-01 + MO Center= -1.8D-02, 3.4D+00, 1.8D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.374878 1 N py 3 0.317633 1 N px + 18 0.255189 3 H s 8 0.219465 1 N py + 5 -0.200428 1 N pz 7 0.185937 1 N px + + Vector 5 Occ=2.000000D+00 E=-7.650981D-01 + MO Center= -2.4D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.388307 1 N pz 4 -0.329605 1 N py + 22 0.272215 5 H s 9 -0.231168 1 N pz + 8 -0.196042 1 N py + + Vector 6 Occ=0.000000D+00 E=-2.297816D-01 + MO Center= -6.4D-02, 3.2D+00, 1.7D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.660458 1 N s 23 -0.748873 5 H s + 17 -0.652657 2 H s 19 -0.650797 3 H s + 21 -0.648111 4 H s 2 0.309472 1 N s + + Vector 7 Occ=0.000000D+00 E=-1.625403D-01 + MO Center= 1.1D-01, 2.8D+00, 1.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.422848 5 H s 9 -0.644136 1 N pz + 19 0.568778 3 H s 17 0.551217 2 H s + 8 -0.534035 1 N py 21 0.522328 4 H s + 5 -0.340841 1 N pz 4 -0.282752 1 N py + 22 -0.249563 5 H s 7 0.236761 1 N px + + Vector 8 Occ=0.000000D+00 E=-1.521096D-01 + MO Center= 2.4D-01, 3.7D+00, 2.0D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.419846 3 H s 17 -0.956219 2 H s + 8 -0.674160 1 N py 21 -0.484826 4 H s + 7 -0.445292 1 N px 9 0.395755 1 N pz + 4 -0.344665 1 N py 3 -0.227493 1 N px + 18 0.222749 3 H s 5 0.202111 1 N pz + + Vector 9 Occ=0.000000D+00 E=-1.510578D-01 + MO Center= -6.7D-01, 3.2D+00, 2.1D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.386729 4 H s 17 -1.092433 2 H s + 7 0.745197 1 N px 9 0.459490 1 N pz + 3 0.379623 1 N px 19 -0.262885 3 H s + 5 0.234123 1 N pz 8 -0.223268 1 N py + 20 0.215001 4 H s 16 -0.169719 2 H s + + Vector 10 Occ=0.000000D+00 E= 2.983103D-01 + MO Center= -1.5D-01, 3.1D+00, 1.7D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.890338 1 N px 8 0.884675 1 N py + 18 -0.666238 3 H s 20 0.372024 4 H s + 9 -0.371746 1 N pz 3 -0.348913 1 N px + 4 -0.348182 1 N py 16 0.299306 2 H s + 11 -0.223325 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 3.001139D-01 + MO Center= 1.6D-02, 3.3D+00, 1.7D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.947774 1 N px 8 -0.693645 1 N py + 9 0.604925 1 N pz 20 0.595642 4 H s + 16 -0.538858 2 H s 3 -0.369556 1 N px + 4 0.274225 1 N py 5 -0.230086 1 N pz + 10 0.165450 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 3.006557D-01 + MO Center= -1.6D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.067418 1 N pz 22 -0.691219 5 H s + 8 -0.627922 1 N py 5 0.440510 1 N pz + 16 0.361552 2 H s 14 -0.273536 1 N dyz + 4 0.265208 1 N py 18 0.228080 3 H s + 7 0.182394 1 N px + + Vector 13 Occ=0.000000D+00 E= 5.166768D-01 + MO Center= 1.3D-01, 2.8D+00, 1.2D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.805419 5 H s 9 -1.004331 1 N pz + 8 -0.832253 1 N py 22 0.734848 5 H s + 5 0.627535 1 N pz 4 0.519236 1 N py + 19 0.479191 3 H s 17 0.465983 2 H s + 21 0.447648 4 H s 7 0.379732 1 N px + + Vector 14 Occ=0.000000D+00 E= 5.309190D-01 + MO Center= 1.9D-01, 3.6D+00, 2.0D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.586524 3 H s 17 1.168847 2 H s + 8 1.063968 1 N py 4 -0.670696 1 N py + 9 -0.654778 1 N pz 18 0.595627 3 H s + 7 0.593342 1 N px 16 -0.440349 2 H s + 21 0.422584 4 H s 5 0.412726 1 N pz + + Vector 15 Occ=0.000000D+00 E= 5.319341D-01 + MO Center= -5.3D-01, 3.2D+00, 2.0D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.585391 4 H s 7 -1.186652 1 N px + 17 1.163308 2 H s 3 0.748606 1 N px + 9 -0.663862 1 N pz 20 0.592792 4 H s + 16 -0.443285 2 H s 19 0.436638 3 H s + 5 0.418731 1 N pz 8 0.253567 1 N py + + + center of mass + -------------- + x = 0.03511282 y = 5.63886423 z = 2.76500753 + + moments of inertia (a.u.) + ------------------ + 34.603629620424 4.755833370127 5.768913015227 + 4.755833370127 27.064417164073 -11.993084853343 + 5.768913015227 -11.993084853343 22.239796209662 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.169388 0.915827 0.915827 -2.001042 + 1 0 1 0 6.076367 -30.461423 -30.461423 66.999213 + 1 0 0 1 3.292082 -16.589241 -16.589241 36.470565 + + 2 2 0 0 -3.233403 -4.314970 -4.314970 5.396538 + 2 1 1 0 -1.042065 5.587284 5.587284 -12.216632 + 2 1 0 1 -0.553476 3.041508 3.041508 -6.636492 + 2 0 2 0 33.657655 -189.733238 -189.733238 413.124130 + 2 0 1 1 20.009230 -101.077638 -101.077638 222.164506 + 2 0 0 2 7.589848 -59.203126 -59.203126 125.996100 + + + Parallel integral file used 1 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + QM/MM of Lys monomer + + + + charge = 1.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 N -0.186325 6.095580 3.323623 -0.008475 0.012720 0.016876 + 2 H 0.189505 5.242725 5.019191 -0.001339 0.004717 -0.011391 + 3 H 0.799134 7.755649 3.188038 -0.005680 -0.011006 -0.000166 + 4 H -2.079371 6.437447 3.141276 0.013293 -0.002595 -0.000153 + 5 H_L 0.393966 4.894334 1.856698 0.002201 -0.003836 -0.005166 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in mm_print_system + out mm_print_system + inqmmm_cons_fixed + in mm_set_solute_force_gen + out mm_set_solute_force_gen + in mm_set_solvent_force + out mm_set_solvent_force + outqmmm_cons_fixed +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.403098294 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403098294 (-.105833E+04 kjoule/mol) + classical energy 0.056947036 (0.149514E+03 kjoule/mol) + total qmmm energy -0.346151258 (-.908820E+03 kjoule/mol) +------------------------------------------------------------------------ + +@ 28 -0.34615126 -2.5D-05 0.00210 0.00000 0.00594 + in qmmm_main + inqmmm_bq_data_reload + outqmmm_bq_data_reload + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 5 5 + i_ig 19 20 + 21 22 16 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 5 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 5.0 434 + H 0.35 45 6.0 434 + H_L 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 134.7 + Time prior to 1st pass: 134.7 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47641252 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.4030540795 -7.27D+01 1.65D-04 1.79D-05 135.2 + d= 0,ls=0.0,diis 2 -56.4030568995 -2.82D-06 4.94D-05 2.85D-06 135.4 + d= 0,ls=0.0,diis 3 -56.4030570547 -1.55D-07 2.42D-05 1.38D-06 135.6 + d= 0,ls=0.0,diis 4 -56.4030571858 -1.31D-07 5.30D-06 7.25D-08 135.7 + + + Total DFT energy = -56.403057185785 + One electron energy = -104.744792606980 + Coulomb energy = 39.661229666788 + Exchange-Corr. energy = -7.600044919643 + Nuclear repulsion energy = 16.280550674050 + + Numeric. integr. density = 10.000000413830 + + Total iterative time = 1.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.424157D+01 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 -0.989767 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.158231D+00 + MO Center= -9.8D-02, 3.2D+00, 1.8D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.458597 1 N s 2 0.433278 1 N s + 1 -0.208368 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.745083D-01 + MO Center= -2.0D-01, 3.2D+00, 1.9D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.342811 1 N pz 3 -0.328953 1 N px + 16 -0.240251 2 H s 4 0.236158 1 N py + 20 0.203071 4 H s 9 -0.200272 1 N pz + 7 -0.192378 1 N px + + Vector 4 Occ=2.000000D+00 E=-7.723104D-01 + MO Center= -6.7D-02, 3.4D+00, 1.8D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 -0.390289 1 N px 4 -0.326795 1 N py + 18 -0.251196 3 H s 7 -0.228807 1 N px + 8 -0.191364 1 N py 20 0.160105 4 H s + + Vector 5 Occ=2.000000D+00 E=-7.651498D-01 + MO Center= -2.4D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.375415 1 N pz 4 0.344128 1 N py + 22 -0.271890 5 H s 9 0.223418 1 N pz + 8 0.204772 1 N py + + Vector 6 Occ=0.000000D+00 E=-2.297092D-01 + MO Center= -6.6D-02, 3.2D+00, 1.7D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.660888 1 N s 23 -0.750387 5 H s + 19 -0.657166 3 H s 21 -0.651724 4 H s + 17 -0.641559 2 H s 2 0.309396 1 N s + + Vector 7 Occ=0.000000D+00 E=-1.625766D-01 + MO Center= 1.0D-01, 2.9D+00, 1.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.419802 5 H s 19 -0.622057 3 H s + 9 0.611172 1 N pz 8 0.569960 1 N py + 21 -0.544028 4 H s 17 -0.475305 2 H s + 5 0.323411 1 N pz 4 0.301749 1 N py + 22 0.249173 5 H s 7 -0.240112 1 N px + + Vector 8 Occ=0.000000D+00 E=-1.525115D-01 + MO Center= -1.1D-01, 3.8D+00, 1.7D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.379954 3 H s 21 1.023809 4 H s + 7 0.715759 1 N px 8 0.508414 1 N py + 17 0.447289 2 H s 3 0.366200 1 N px + 4 0.260227 1 N py 18 -0.217990 3 H s + 9 -0.192278 1 N pz 20 0.160808 4 H s + + Vector 9 Occ=0.000000D+00 E=-1.502928D-01 + MO Center= -3.1D-01, 3.0D+00, 2.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.427290 2 H s 21 1.036117 4 H s + 9 0.613187 1 N pz 7 0.487771 1 N px + 8 -0.453499 1 N py 5 0.311543 1 N pz + 19 0.304758 3 H s 3 0.247874 1 N px + 4 -0.230412 1 N py 16 -0.219312 2 H s + + Vector 10 Occ=0.000000D+00 E= 2.983828D-01 + MO Center= -1.8D-01, 3.1D+00, 1.7D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.918599 1 N py 7 0.687088 1 N px + 18 -0.634433 3 H s 9 -0.630137 1 N pz + 16 0.449412 2 H s 4 -0.359587 1 N py + 3 -0.272276 1 N px 20 0.253989 4 H s + 5 0.246881 1 N pz 11 -0.204653 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 2.997532D-01 + MO Center= 2.2D-02, 3.2D+00, 1.7D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.028928 1 N px 9 -0.800896 1 N pz + 20 -0.597463 4 H s 16 0.535465 2 H s + 3 0.398999 1 N px 5 0.311974 1 N pz + 8 0.235223 1 N py 10 -0.154192 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 3.006056D-01 + MO Center= -1.4D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.869672 1 N py 9 0.785435 1 N pz + 22 0.698433 5 H s 7 -0.433794 1 N px + 4 -0.360623 1 N py 5 -0.330392 1 N pz + 20 -0.297949 4 H s 18 -0.282618 3 H s + 14 0.229507 1 N dyz 3 0.178231 1 N px + + Vector 13 Occ=0.000000D+00 E= 5.166304D-01 + MO Center= 1.2D-01, 2.8D+00, 1.2D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.804899 5 H s 9 -0.976798 1 N pz + 8 -0.862692 1 N py 22 0.734861 5 H s + 5 0.610097 1 N pz 4 0.538385 1 N py + 19 0.511025 3 H s 21 0.461557 4 H s + 17 0.417776 2 H s 7 0.383454 1 N px + + Vector 14 Occ=0.000000D+00 E= 5.303678D-01 + MO Center= -6.7D-02, 3.7D+00, 1.7D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.602270 3 H s 21 -1.134576 4 H s + 7 -1.100631 1 N px 8 -0.795390 1 N py + 3 0.693565 1 N px 18 -0.611216 3 H s + 4 0.501198 1 N py 17 -0.446115 2 H s + 20 0.417854 4 H s 9 0.258453 1 N pz + + Vector 15 Occ=0.000000D+00 E= 5.329219D-01 + MO Center= -2.9D-01, 3.1D+00, 2.2D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.565913 2 H s 21 1.199113 4 H s + 9 0.915862 1 N pz 7 0.740603 1 N px + 8 -0.723638 1 N py 5 -0.578218 1 N pz + 16 0.576576 2 H s 3 -0.467373 1 N px + 20 -0.465344 4 H s 4 0.456836 1 N py + + + center of mass + -------------- + x = 0.03496286 y = 5.63912189 z = 2.76554879 + + moments of inertia (a.u.) + ------------------ + 34.590606205387 4.747223653178 5.771141499844 + 4.747223653178 27.054837587604 -12.002986665125 + 5.771141499844 -12.002986665125 22.246415018181 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.169959 0.916063 0.916063 -2.002085 + 1 0 1 0 6.078953 -30.462672 -30.462672 67.004297 + 1 0 0 1 3.290101 -16.592221 -16.592221 36.474543 + + 2 2 0 0 -3.228920 -4.316532 -4.316532 5.404144 + 2 1 1 0 -1.043322 5.587372 5.587372 -12.218067 + 2 1 0 1 -0.556925 3.043952 3.043952 -6.644828 + 2 0 2 0 33.691510 -189.748849 -189.748849 413.189208 + 2 0 1 1 20.009862 -101.102350 -101.102350 222.214563 + 2 0 0 2 7.568896 -59.217312 -59.217312 126.003520 + + + Parallel integral file used 1 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + QM/MM of Lys monomer + + + + charge = 1.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 N -0.186283 6.095418 3.324670 -0.007871 0.010109 0.019769 + 2 H 0.188694 5.245667 5.014057 -0.001948 0.006093 -0.014144 + 3 H 0.800427 7.758242 3.188378 -0.004981 -0.009857 -0.000244 + 4 H -2.080864 6.437814 3.142317 0.012588 -0.002482 -0.000207 + 5 H_L 0.393639 4.894651 1.857101 0.002212 -0.003863 -0.005175 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in mm_print_system + out mm_print_system + inqmmm_cons_fixed + in mm_set_solute_force_gen + out mm_set_solute_force_gen + in mm_set_solvent_force + out mm_set_solvent_force + outqmmm_cons_fixed +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.403057186 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403057186 (-.105823E+04 kjoule/mol) + classical energy 0.056881398 (0.149342E+03 kjoule/mol) + total qmmm energy -0.346175788 (-.908885E+03 kjoule/mol) +------------------------------------------------------------------------ + +@ 29 -0.34617579 -2.5D-05 0.00215 0.00000 0.00705 + in qmmm_main + inqmmm_bq_data_reload + outqmmm_bq_data_reload + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 5 5 + i_ig 19 20 + 21 22 16 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 5 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 5.0 434 + H 0.35 45 6.0 434 + H_L 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 136.4 + Time prior to 1st pass: 136.4 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47642133 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.4030758828 -7.27D+01 4.85D-04 1.53D-04 137.0 + d= 0,ls=0.0,diis 2 -56.4031000154 -2.41D-05 1.46D-04 2.48D-05 137.1 + d= 0,ls=0.0,diis 3 -56.4031013444 -1.33D-06 7.16D-05 1.22D-05 137.3 + d= 0,ls=0.0,diis 4 -56.4031025014 -1.16D-06 1.55D-05 6.15D-07 137.5 + d= 0,ls=0.0,diis 5 -56.4031025644 -6.30D-08 1.45D-06 1.73D-09 137.7 + + + Total DFT energy = -56.403102564434 + One electron energy = -104.720308617782 + Coulomb energy = 39.649451766704 + Exchange-Corr. energy = -7.598619195608 + Nuclear repulsion energy = 16.266373482252 + + Numeric. integr. density = 9.999999363469 + + Total iterative time = 1.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.424168D+01 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 -0.989769 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.157709D+00 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.459036 1 N s 2 0.433227 1 N s + 1 -0.208361 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.737511D-01 + MO Center= -2.8D-01, 3.3D+00, 1.8D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.510473 1 N px 7 0.298321 1 N px + 20 -0.259599 4 H s + + Vector 4 Occ=2.000000D+00 E=-7.720824D-01 + MO Center= 1.2D-02, 3.3D+00, 1.9D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.437713 1 N py 5 -0.296141 1 N pz + 8 0.256613 1 N py 16 -0.228538 2 H s + 18 0.214418 3 H s 9 -0.174238 1 N pz + + Vector 5 Occ=2.000000D+00 E=-7.649047D-01 + MO Center= -2.3D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.416447 1 N pz 4 -0.295850 1 N py + 22 0.271468 5 H s 9 -0.248162 1 N pz + 8 -0.175807 1 N py + + Vector 6 Occ=0.000000D+00 E=-2.299818D-01 + MO Center= -6.0D-02, 3.2D+00, 1.7D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.658652 1 N s 23 0.745072 5 H s + 17 0.674971 2 H s 21 0.640172 4 H s + 19 0.638127 3 H s 2 -0.309539 1 N s + + Vector 7 Occ=0.000000D+00 E=-1.627357D-01 + MO Center= 1.2D-01, 2.8D+00, 1.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.413618 5 H s 17 -0.727271 2 H s + 9 0.717292 1 N pz 19 -0.443202 3 H s + 8 0.442899 1 N py 21 -0.440935 4 H s + 5 0.379853 1 N pz 22 0.247606 5 H s + 4 0.234756 1 N py 7 -0.213240 1 N px + + Vector 8 Occ=0.000000D+00 E=-1.532744D-01 + MO Center= 3.1D-02, 3.2D+00, 2.3D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.326628 2 H s 19 -0.944951 3 H s + 8 0.710255 1 N py 21 -0.667664 4 H s + 9 -0.505741 1 N pz 4 0.364655 1 N py + 5 -0.259419 1 N pz 16 0.213442 2 H s + 7 -0.210908 1 N px 23 0.179611 5 H s + + Vector 9 Occ=0.000000D+00 E=-1.503253D-01 + MO Center= -4.8D-01, 3.7D+00, 1.7D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.348337 4 H s 19 -1.168941 3 H s + 7 0.850401 1 N px 3 0.432215 1 N px + 8 0.299358 1 N py 20 0.208682 4 H s + 18 -0.181123 3 H s 4 0.152215 1 N py + + Vector 10 Occ=0.000000D+00 E= 2.978925D-01 + MO Center= -1.2D-01, 3.1D+00, 1.8D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.004577 1 N px 8 -0.833918 1 N py + 18 0.664964 3 H s 20 -0.442130 4 H s + 3 0.389684 1 N px 4 0.328505 1 N py + 11 0.228501 1 N dxy 16 -0.172682 2 H s + 9 0.154894 1 N pz + + Vector 11 Occ=0.000000D+00 E= 3.002942D-01 + MO Center= -5.0D-02, 3.3D+00, 1.8D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.975999 1 N py 7 0.797368 1 N px + 22 -0.556520 5 H s 20 0.518953 4 H s + 4 0.396483 1 N py 3 -0.316695 1 N px + 18 0.246631 3 H s 9 -0.219568 1 N pz + 16 -0.188645 2 H s + + Vector 12 Occ=0.000000D+00 E= 3.016274D-01 + MO Center= -1.2D-01, 3.3D+00, 1.7D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.244373 1 N pz 16 0.668683 2 H s + 5 0.505388 1 N pz 22 -0.429608 5 H s + 7 -0.299837 1 N px 14 -0.264790 1 N dyz + 20 -0.211596 4 H s + + Vector 13 Occ=0.000000D+00 E= 5.166319D-01 + MO Center= 1.3D-01, 2.8D+00, 1.2D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.796749 5 H s 9 1.074432 1 N pz + 8 0.753672 1 N py 22 -0.728506 5 H s + 5 -0.671665 1 N pz 17 -0.594788 2 H s + 4 -0.469876 1 N py 19 -0.408959 3 H s + 21 -0.402488 4 H s 7 -0.357839 1 N px + + Vector 14 Occ=0.000000D+00 E= 5.285420D-01 + MO Center= 7.7D-03, 3.1D+00, 2.3D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.654588 2 H s 8 1.008164 1 N py + 19 -0.862468 3 H s 9 -0.860502 1 N pz + 21 -0.705923 4 H s 16 -0.661312 2 H s + 4 -0.633991 1 N py 5 0.540857 1 N pz + 7 -0.367733 1 N px 18 0.285156 3 H s + + Vector 15 Occ=0.000000D+00 E= 5.331311D-01 + MO Center= -3.3D-01, 3.6D+00, 1.7D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.468763 4 H s 19 1.381672 3 H s + 7 -1.279187 1 N px 3 0.807731 1 N px + 20 0.552428 4 H s 8 -0.521788 1 N py + 18 -0.519686 3 H s 4 0.329503 1 N py + 11 -0.179327 1 N dxy + + + center of mass + -------------- + x = 0.03473792 y = 5.63961457 z = 2.76597123 + + moments of inertia (a.u.) + ------------------ + 34.643879895819 4.758906839795 5.757388062972 + 4.758906839795 27.101194310098 -11.976723023750 + 5.757388062972 -11.976723023750 22.203699055306 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.168379 0.916278 0.916278 -2.000935 + 1 0 1 0 6.072399 -30.463673 -30.463673 66.999745 + 1 0 0 1 3.298371 -16.596129 -16.596129 36.490628 + + 2 2 0 0 -3.242112 -4.312298 -4.312298 5.382483 + 2 1 1 0 -1.040461 5.593507 5.593507 -12.227474 + 2 1 0 1 -0.547585 3.042129 3.042129 -6.631843 + 2 0 2 0 33.604826 -189.760033 -189.760033 413.124893 + 2 0 1 1 20.026305 -101.122382 -101.122382 222.271069 + 2 0 0 2 7.646947 -59.259961 -59.259961 126.166869 + + + Parallel integral file used 1 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + QM/MM of Lys monomer + + + + charge = 1.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 N -0.186607 6.096813 3.324132 -0.009681 0.017699 0.011488 + 2 H 0.192989 5.237208 5.030935 -0.000202 0.002132 -0.006203 + 3 H 0.796020 7.751910 3.189621 -0.007019 -0.013217 -0.000025 + 4 H -2.076842 6.437449 3.144064 0.014706 -0.002808 -0.000066 + 5 H_L 0.393144 4.895487 1.857082 0.002196 -0.003807 -0.005194 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in mm_print_system + out mm_print_system + inqmmm_cons_fixed + in mm_set_solute_force_gen + out mm_set_solute_force_gen + in mm_set_solvent_force + out mm_set_solvent_force + outqmmm_cons_fixed +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.403102564 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403102564 (-.105835E+04 kjoule/mol) + classical energy 0.056948247 (0.149518E+03 kjoule/mol) + total qmmm energy -0.346154317 (-.908828E+03 kjoule/mol) +------------------------------------------------------------------------ + + in qmmm_main + inqmmm_bq_data_reload + outqmmm_bq_data_reload + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 5 5 + i_ig 19 20 + 21 22 16 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 5 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 5.0 434 + H 0.35 45 6.0 434 + H_L 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 138.3 + Time prior to 1st pass: 138.3 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47643572 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.4030815140 -7.27D+01 3.39D-04 7.55D-05 138.9 + d= 0,ls=0.0,diis 2 -56.4030934058 -1.19D-05 1.02D-04 1.22D-05 139.1 + d= 0,ls=0.0,diis 3 -56.4030940622 -6.56D-07 5.01D-05 5.94D-06 139.2 + d= 0,ls=0.0,diis 4 -56.4030946256 -5.63D-07 1.09D-05 3.04D-07 139.4 + d= 0,ls=0.0,diis 5 -56.4030946567 -3.10D-08 1.01D-06 8.47D-10 139.6 + + + Total DFT energy = -56.403094656668 + One electron energy = -104.737003581913 + Coulomb energy = 39.657249230120 + Exchange-Corr. energy = -7.599564846915 + Nuclear repulsion energy = 16.276224542040 + + Numeric. integr. density = 9.999999505931 + + Total iterative time = 1.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.424160D+01 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 -0.989768 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.158071D+00 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.458736 1 N s 2 -0.433262 1 N s + 1 0.208365 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.740760D-01 + MO Center= -2.4D-01, 3.2D+00, 1.9D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 -0.389874 1 N px 5 -0.306302 1 N pz + 7 -0.228096 1 N px 20 0.227626 4 H s + 16 -0.219014 2 H s 4 0.188416 1 N py + 9 -0.179281 1 N pz + + Vector 4 Occ=2.000000D+00 E=-7.724267D-01 + MO Center= -2.5D-02, 3.4D+00, 1.8D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.368174 1 N py 3 0.329759 1 N px + 18 0.255148 3 H s 8 0.215542 1 N py + 5 -0.193131 1 N pz 7 0.193078 1 N px + + Vector 5 Occ=2.000000D+00 E=-7.650998D-01 + MO Center= -2.4D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.386696 1 N pz 4 -0.331591 1 N py + 22 0.272191 5 H s 9 -0.230202 1 N pz + 8 -0.197237 1 N py + + Vector 6 Occ=0.000000D+00 E=-2.297749D-01 + MO Center= -6.4D-02, 3.2D+00, 1.7D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.660493 1 N s 23 -0.749122 5 H s + 19 -0.651611 3 H s 17 -0.651250 2 H s + 21 -0.648485 4 H s 2 0.309464 1 N s + + Vector 7 Occ=0.000000D+00 E=-1.625477D-01 + MO Center= 1.0D-01, 2.8D+00, 1.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.422562 5 H s 9 -0.639962 1 N pz + 19 0.576363 3 H s 17 0.541180 2 H s + 8 -0.538915 1 N py 21 0.525191 4 H s + 5 -0.338639 1 N pz 4 -0.285336 1 N py + 22 -0.249551 5 H s 7 0.236920 1 N px + + Vector 8 Occ=0.000000D+00 E=-1.521323D-01 + MO Center= 1.9D-01, 3.8D+00, 1.9D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.432975 3 H s 17 -0.860997 2 H s + 8 -0.648858 1 N py 21 -0.608189 4 H s + 7 -0.510059 1 N px 9 0.357846 1 N pz + 4 -0.331748 1 N py 3 -0.260619 1 N px + 18 0.225026 3 H s 5 0.182744 1 N pz + + Vector 9 Occ=0.000000D+00 E=-1.509975D-01 + MO Center= -6.2D-01, 3.1D+00, 2.1D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.335578 4 H s 17 -1.176333 2 H s + 7 0.702256 1 N px 9 0.495480 1 N pz + 3 0.357684 1 N px 8 -0.279263 1 N py + 5 0.252390 1 N pz 20 0.207009 4 H s + 16 -0.182602 2 H s + + Vector 10 Occ=0.000000D+00 E= 2.983311D-01 + MO Center= -1.5D-01, 3.1D+00, 1.7D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.889493 1 N py 7 -0.874941 1 N px + 18 0.665078 3 H s 9 0.395017 1 N pz + 20 -0.362935 4 H s 4 0.349984 1 N py + 3 0.343202 1 N px 16 -0.312877 2 H s + 11 0.222279 1 N dxy 5 -0.155087 1 N pz + + Vector 11 Occ=0.000000D+00 E= 3.000736D-01 + MO Center= 1.6D-02, 3.3D+00, 1.7D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.950300 1 N px 9 -0.666576 1 N pz + 8 0.634957 1 N py 20 -0.592624 4 H s + 16 0.555705 2 H s 3 0.369943 1 N px + 5 0.255423 1 N pz 4 -0.249824 1 N py + 10 -0.163628 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 3.006447D-01 + MO Center= -1.6D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.022028 1 N pz 22 -0.699073 5 H s + 8 -0.680642 1 N py 5 0.422978 1 N pz + 16 0.322283 2 H s 4 0.286159 1 N py + 14 -0.267390 1 N dyz 18 0.240285 3 H s + 7 0.234673 1 N px 20 0.164670 4 H s + + Vector 13 Occ=0.000000D+00 E= 5.166614D-01 + MO Center= 1.3D-01, 2.8D+00, 1.2D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.805483 5 H s 9 -1.000880 1 N pz + 8 -0.836256 1 N py 22 0.734981 5 H s + 5 0.625347 1 N pz 4 0.521748 1 N py + 19 0.483509 3 H s 17 0.459364 2 H s + 21 0.449261 4 H s 7 0.379830 1 N px + + Vector 14 Occ=0.000000D+00 E= 5.309028D-01 + MO Center= 1.5D-01, 3.6D+00, 1.9D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.630424 3 H s 8 1.021455 1 N py + 17 1.010878 2 H s 7 0.739210 1 N px + 4 -0.643901 1 N py 21 0.617808 4 H s + 18 0.614453 3 H s 9 -0.568082 1 N pz + 3 -0.465978 1 N px 16 -0.378483 2 H s + + Vector 15 Occ=0.000000D+00 E= 5.320060D-01 + MO Center= -4.9D-01, 3.2D+00, 2.0D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.521048 4 H s 17 1.300384 2 H s + 7 -1.101782 1 N px 9 -0.742717 1 N pz + 3 0.695088 1 N px 20 0.570172 4 H s + 16 -0.493312 2 H s 5 0.468513 1 N pz + 8 0.384624 1 N py 4 -0.242620 1 N py + + + center of mass + -------------- + x = 0.03489590 y = 5.63926853 z = 2.76567452 + + moments of inertia (a.u.) + ------------------ + 34.606372336924 4.750696933005 5.767064276246 + 4.750696933005 27.068562314988 -11.995204882134 + 5.767064276246 -11.995204882134 22.233659054332 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.169488 0.916128 0.916128 -2.001743 + 1 0 1 0 6.076992 -30.462975 -30.462975 67.002942 + 1 0 0 1 3.292572 -16.593379 -16.593379 36.479331 + + 2 2 0 0 -3.232867 -4.315276 -4.315276 5.397685 + 2 1 1 0 -1.042465 5.589200 5.589200 -12.220864 + 2 1 0 1 -0.554151 3.043414 3.043414 -6.640979 + 2 0 2 0 33.665558 -189.752240 -189.752240 413.170039 + 2 0 1 1 20.014799 -101.108307 -101.108307 222.231414 + 2 0 0 2 7.592154 -59.229962 -59.229962 126.052078 + + + Parallel integral file used 1 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + QM/MM of Lys monomer + + + + charge = 1.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 N -0.186379 6.095833 3.324510 -0.008425 0.012388 0.017243 + 2 H 0.189972 5.243150 5.019081 -0.001415 0.004886 -0.011721 + 3 H 0.799115 7.756357 3.188748 -0.005583 -0.010848 -0.000177 + 4 H -2.079667 6.437705 3.142837 0.013216 -0.002580 -0.000164 + 5 H_L 0.393492 4.894900 1.857095 0.002207 -0.003846 -0.005181 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in mm_print_system + out mm_print_system + inqmmm_cons_fixed + in mm_set_solute_force_gen + out mm_set_solute_force_gen + in mm_set_solvent_force + out mm_set_solvent_force + outqmmm_cons_fixed +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.403094657 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403094657 (-.105833E+04 kjoule/mol) + classical energy 0.056902962 (0.149399E+03 kjoule/mol) + total qmmm energy -0.346191695 (-.908926E+03 kjoule/mol) +------------------------------------------------------------------------ + +@ 31 -0.34619170 -1.6D-05 0.00206 0.00000 0.00576 + in qmmm_main + inqmmm_bq_data_reload + outqmmm_bq_data_reload + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 5 5 + i_ig 19 20 + 21 22 16 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 5 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 5.0 434 + H 0.35 45 6.0 434 + H_L 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 140.3 + Time prior to 1st pass: 140.3 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47643309 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.4030778831 -7.27D+01 6.95D-05 3.14D-06 140.8 + d= 0,ls=0.0,diis 2 -56.4030783777 -4.95D-07 2.14D-05 5.28D-07 141.0 + d= 0,ls=0.0,diis 3 -56.4030784053 -2.76D-08 1.05D-05 2.66D-07 141.2 + d= 0,ls=0.0,diis 4 -56.4030784307 -2.54D-08 2.18D-06 1.20D-08 141.3 + + + Total DFT energy = -56.403078430704 + One electron energy = -104.740784887594 + Coulomb energy = 39.659159843208 + Exchange-Corr. energy = -7.599795456214 + Nuclear repulsion energy = 16.278342069895 + + Numeric. integr. density = 9.999999806011 + + Total iterative time = 1.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.424159D+01 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.989767 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.158149D+00 + MO Center= -9.8D-02, 3.2D+00, 1.8D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.458668 1 N s 2 0.433270 1 N s + 1 -0.208366 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.742691D-01 + MO Center= -2.2D-01, 3.2D+00, 1.9D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.357490 1 N px 5 0.326722 1 N pz + 16 0.231400 2 H s 4 -0.216450 1 N py + 20 -0.214807 4 H s 7 0.209125 1 N px + 9 0.191062 1 N pz + + Vector 4 Occ=2.000000D+00 E=-7.723883D-01 + MO Center= -4.7D-02, 3.4D+00, 1.8D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 -0.364405 1 N px 4 -0.346625 1 N py + 18 -0.253859 3 H s 7 -0.213498 1 N px + 8 -0.202934 1 N py 5 0.169218 1 N pz + + Vector 5 Occ=2.000000D+00 E=-7.651249D-01 + MO Center= -2.4D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.381278 1 N pz 4 -0.337641 1 N py + 22 0.272083 5 H s 9 -0.226944 1 N pz + 8 -0.200872 1 N py + + Vector 6 Occ=0.000000D+00 E=-2.297415D-01 + MO Center= -6.5D-02, 3.2D+00, 1.7D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.660705 1 N s 23 -0.749844 5 H s + 19 -0.654137 3 H s 21 -0.650115 4 H s + 17 -0.646578 2 H s 2 0.309433 1 N s + + Vector 7 Occ=0.000000D+00 E=-1.625586D-01 + MO Center= 1.0D-01, 2.9D+00, 1.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.421481 5 H s 9 0.626012 1 N pz + 19 -0.598144 3 H s 8 0.554012 1 N py + 21 -0.536052 4 H s 17 -0.508888 2 H s + 5 0.331256 1 N pz 4 0.293315 1 N py + 22 0.249431 5 H s 7 -0.239247 1 N px + + Vector 8 Occ=0.000000D+00 E=-1.522642D-01 + MO Center= 1.5D-02, 3.8D+00, 1.8D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.418963 3 H s 21 0.887753 4 H s + 7 0.651210 1 N px 17 0.598885 2 H s + 8 0.566550 1 N py 3 0.332908 1 N px + 4 0.289772 1 N py 9 -0.252260 1 N pz + 18 -0.223431 3 H s + + Vector 9 Occ=0.000000D+00 E=-1.507096D-01 + MO Center= -4.3D-01, 3.0D+00, 2.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.349824 2 H s 21 1.161078 4 H s + 9 0.573752 1 N pz 7 0.572177 1 N px + 8 -0.401698 1 N py 5 0.291931 1 N pz + 3 0.291165 1 N px 16 -0.208638 2 H s + 4 -0.204390 1 N py 20 0.179908 4 H s + + Vector 10 Occ=0.000000D+00 E= 2.983678D-01 + MO Center= -1.7D-01, 3.1D+00, 1.7D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.908897 1 N py 7 0.801416 1 N px + 18 -0.657149 3 H s 9 -0.493183 1 N pz + 16 0.371050 2 H s 4 -0.356954 1 N py + 20 0.319499 4 H s 3 -0.315569 1 N px + 11 -0.216634 1 N dxy 5 0.193394 1 N pz + + Vector 11 Occ=0.000000D+00 E= 2.999154D-01 + MO Center= 1.7D-02, 3.3D+00, 1.7D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.972212 1 N px 9 -0.790030 1 N pz + 20 -0.587130 4 H s 16 0.571137 2 H s + 8 0.433441 1 N py 3 0.377191 1 N px + 5 0.306588 1 N pz 4 -0.167014 1 N py + 10 -0.157596 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 3.006137D-01 + MO Center= -1.5D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.884593 1 N pz 8 0.801711 1 N py + 22 0.705050 5 H s 5 -0.369381 1 N pz + 7 -0.365959 1 N px 4 -0.333942 1 N py + 18 -0.266025 3 H s 20 -0.251683 4 H s + 14 0.246211 1 N dyz 16 -0.215161 2 H s + + Vector 13 Occ=0.000000D+00 E= 5.166410D-01 + MO Center= 1.2D-01, 2.8D+00, 1.2D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.805451 5 H s 9 -0.989187 1 N pz + 8 -0.848924 1 N py 22 0.735136 5 H s + 5 0.617941 1 N pz 4 0.529713 1 N py + 19 0.496202 3 H s 21 0.455905 4 H s + 17 0.438623 2 H s 7 0.382106 1 N px + + Vector 14 Occ=0.000000D+00 E= 5.307212D-01 + MO Center= 5.8D-03, 3.7D+00, 1.8D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.635270 3 H s 7 -1.008921 1 N px + 21 -0.998507 4 H s 8 -0.876755 1 N py + 3 0.635930 1 N px 17 -0.622530 2 H s + 18 -0.620680 3 H s 4 0.552621 1 N py + 20 0.369424 4 H s 9 0.353606 1 N pz + + Vector 15 Occ=0.000000D+00 E= 5.323950D-01 + MO Center= -3.5D-01, 3.1D+00, 2.1D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.516181 2 H s 21 1.308528 4 H s + 9 0.874792 1 N pz 7 0.861339 1 N px + 8 -0.637418 1 N py 16 0.566785 2 H s + 5 -0.552043 1 N pz 3 -0.543476 1 N px + 20 -0.497820 4 H s 4 0.402245 1 N py + + + center of mass + -------------- + x = 0.03478515 y = 5.63946056 z = 2.76604223 + + moments of inertia (a.u.) + ------------------ + 34.601478487642 4.746332898727 5.767603855312 + 4.746332898727 27.065988248457 -11.999534869765 + 5.767603855312 -11.999534869765 22.234380434736 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.169784 0.916315 0.916315 -2.002414 + 1 0 1 0 6.078108 -30.463780 -30.463780 67.005669 + 1 0 0 1 3.291914 -16.595527 -16.595527 36.482968 + + 2 2 0 0 -3.230917 -4.315963 -4.315963 5.401009 + 2 1 1 0 -1.043435 5.589879 5.589879 -12.223193 + 2 1 0 1 -0.555822 3.044899 3.044899 -6.645619 + 2 0 2 0 33.680035 -189.762133 -189.762133 413.204301 + 2 0 1 1 20.016251 -101.125091 -101.125091 222.266434 + 2 0 0 2 7.584521 -59.241854 -59.241854 126.068229 + + + Parallel integral file used 1 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + QM/MM of Lys monomer + + + + charge = 1.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 N -0.186372 6.095825 3.325130 -0.008126 0.011324 0.018460 + 2 H 0.189755 5.244384 5.017031 -0.001674 0.005465 -0.012878 + 3 H 0.799549 7.757447 3.189075 -0.005313 -0.010403 -0.000207 + 4 H -2.080368 6.437900 3.143613 0.012900 -0.002527 -0.000188 + 5 H_L 0.393257 4.895162 1.857341 0.002213 -0.003859 -0.005187 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in mm_print_system + out mm_print_system + inqmmm_cons_fixed + in mm_set_solute_force_gen + out mm_set_solute_force_gen + in mm_set_solvent_force + out mm_set_solvent_force + outqmmm_cons_fixed +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.403078431 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403078431 (-.105828E+04 kjoule/mol) + classical energy 0.056866970 (0.149304E+03 kjoule/mol) + total qmmm energy -0.346211461 (-.908978E+03 kjoule/mol) +------------------------------------------------------------------------ + +@ 32 -0.34621146 -2.0D-05 0.00204 0.00000 0.00498 + in qmmm_main + inqmmm_bq_data_reload + outqmmm_bq_data_reload + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 5 5 + i_ig 19 20 + 21 22 16 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 5 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 5.0 434 + H 0.35 45 6.0 434 + H_L 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 142.0 + Time prior to 1st pass: 142.0 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47642316 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.4031020009 -7.27D+01 1.24D-04 9.98D-06 142.6 + d= 0,ls=0.0,diis 2 -56.4031035575 -1.56D-06 3.86D-05 1.73D-06 142.7 + d= 0,ls=0.0,diis 3 -56.4031036476 -9.02D-08 1.89D-05 8.74D-07 142.9 + d= 0,ls=0.0,diis 4 -56.4031037312 -8.36D-08 3.87D-06 3.73D-08 143.1 + + + Total DFT energy = -56.403103731198 + One electron energy = -104.733689143121 + Coulomb energy = 39.655485496742 + Exchange-Corr. energy = -7.599353926553 + Nuclear repulsion energy = 16.274453841734 + + Numeric. integr. density = 9.999999793950 + + Total iterative time = 1.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.424162D+01 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.989768 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.158006D+00 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.458791 1 N s 2 0.433256 1 N s + 1 -0.208364 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.739514D-01 + MO Center= -2.6D-01, 3.2D+00, 1.9D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 -0.418088 1 N px 5 -0.285062 1 N pz + 7 -0.244602 1 N px 20 0.238097 4 H s + 16 -0.205597 2 H s 9 -0.166963 1 N pz + 4 0.158843 1 N py + + Vector 4 Occ=2.000000D+00 E=-7.724291D-01 + MO Center= -6.7D-03, 3.4D+00, 1.8D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -0.386073 1 N py 3 -0.293660 1 N px + 18 -0.254372 3 H s 8 -0.226034 1 N py + 5 0.215164 1 N pz 7 -0.171839 1 N px + 16 0.155603 2 H s + + Vector 5 Occ=2.000000D+00 E=-7.650705D-01 + MO Center= -2.4D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.391172 1 N pz 4 -0.326688 1 N py + 22 0.272221 5 H s 9 -0.232902 1 N pz + 8 -0.194294 1 N py + + Vector 6 Occ=0.000000D+00 E=-2.298067D-01 + MO Center= -6.3D-02, 3.2D+00, 1.7D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.660249 1 N s 23 0.748627 5 H s + 17 0.654909 2 H s 19 0.649607 3 H s + 21 0.647064 4 H s 2 -0.309485 1 N s + + Vector 7 Occ=0.000000D+00 E=-1.625590D-01 + MO Center= 1.1D-01, 2.8D+00, 1.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.422746 5 H s 9 -0.651612 1 N pz + 17 0.567882 2 H s 19 0.558882 3 H s + 8 -0.526128 1 N py 21 0.514717 4 H s + 5 -0.344828 1 N pz 4 -0.278596 1 N py + 22 -0.249557 5 H s 7 0.233842 1 N px + + Vector 8 Occ=0.000000D+00 E=-1.521482D-01 + MO Center= 3.0D-01, 3.6D+00, 2.1D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.366569 3 H s 17 -1.110685 2 H s + 8 -0.706582 1 N py 9 0.457432 1 N pz + 4 -0.361303 1 N py 7 -0.317665 1 N px + 21 -0.250616 4 H s 5 0.233684 1 N pz + 18 0.214141 3 H s 16 -0.175081 2 H s + + Vector 9 Occ=0.000000D+00 E=-1.510908D-01 + MO Center= -7.3D-01, 3.3D+00, 1.9D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.451482 4 H s 17 -0.919147 2 H s + 7 0.809004 1 N px 19 -0.482472 3 H s + 3 0.412169 1 N px 9 0.384623 1 N pz + 20 0.225082 4 H s 5 0.196038 1 N pz + + Vector 10 Occ=0.000000D+00 E= 2.982841D-01 + MO Center= -1.4D-01, 3.1D+00, 1.8D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.915238 1 N px 8 0.875104 1 N py + 18 -0.667286 3 H s 20 0.387411 4 H s + 3 -0.358158 1 N px 4 -0.344680 1 N py + 9 -0.333300 1 N pz 16 0.276138 2 H s + 11 -0.224815 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 3.001775D-01 + MO Center= 1.1D-02, 3.3D+00, 1.7D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.938241 1 N px 8 0.787878 1 N py + 20 -0.596244 4 H s 16 0.500005 2 H s + 9 -0.481391 1 N pz 3 0.366864 1 N px + 4 -0.313619 1 N py 22 0.223467 5 H s + 5 0.179499 1 N pz 10 -0.167127 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 3.007185D-01 + MO Center= -1.6D-01, 3.3D+00, 1.8D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.139340 1 N pz 22 -0.669148 5 H s + 8 -0.521261 1 N py 5 0.468116 1 N pz + 16 0.429681 2 H s 14 -0.281859 1 N dyz + 4 0.222715 1 N py 18 0.201040 3 H s + + Vector 13 Occ=0.000000D+00 E= 5.166549D-01 + MO Center= 1.3D-01, 2.8D+00, 1.2D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.805224 5 H s 9 -1.011052 1 N pz + 8 -0.825426 1 N py 22 0.734734 5 H s + 5 0.631769 1 N pz 4 0.514930 1 N py + 17 0.476765 2 H s 19 0.473418 3 H s + 21 0.442966 4 H s 7 0.376814 1 N px + + Vector 14 Occ=0.000000D+00 E= 5.308139D-01 + MO Center= 2.0D-01, 3.4D+00, 2.1D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.453525 3 H s 17 -1.392959 2 H s + 8 -1.097455 1 N py 9 0.776906 1 N pz + 4 0.691730 1 N py 18 -0.541385 3 H s + 16 0.529114 2 H s 5 -0.489632 1 N pz + 7 -0.323854 1 N px 3 0.204094 1 N px + + Vector 15 Occ=0.000000D+00 E= 5.319193D-01 + MO Center= -5.4D-01, 3.4D+00, 1.8D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.636734 4 H s 7 1.287135 1 N px + 17 -0.888443 2 H s 3 -0.812012 1 N px + 19 -0.767986 3 H s 20 -0.610200 4 H s + 9 0.505220 1 N pz 16 0.341643 2 H s + 5 -0.318635 1 N pz 18 0.295043 3 H s + + + center of mass + -------------- + x = 0.03463604 y = 5.63974295 z = 2.76641333 + + moments of inertia (a.u.) + ------------------ + 34.617268025352 4.747179221813 5.763290217570 + 4.747179221813 27.080260444195 -11.993139842275 + 5.763290217570 -11.993139842275 22.220442059218 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.169331 0.916519 0.916519 -2.002369 + 1 0 1 0 6.076593 -30.464590 -30.464590 67.005772 + 1 0 0 1 3.294362 -16.598193 -16.598193 36.490749 + + 2 2 0 0 -3.234408 -4.314927 -4.314927 5.395446 + 2 1 1 0 -1.042288 5.592366 5.592366 -12.227020 + 2 1 0 1 -0.553354 3.045251 3.045251 -6.643856 + 2 0 2 0 33.659963 -189.771883 -189.771883 413.203728 + 2 0 1 1 20.023024 -101.142220 -101.142220 222.307464 + 2 0 0 2 7.606644 -59.263856 -59.263856 126.134355 + + + Parallel integral file used 1 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + QM/MM of Lys monomer + + + + charge = 1.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 N -0.186499 6.096280 3.325329 -0.008680 0.013214 0.016321 + 2 H 0.191100 5.242226 5.021563 -0.001222 0.004439 -0.010817 + 3 H 0.798409 7.756119 3.189702 -0.005789 -0.011187 -0.000158 + 4 H -2.079326 6.437857 3.144699 0.013480 -0.002619 -0.000149 + 5 H_L 0.392939 4.895611 1.857482 0.002211 -0.003847 -0.005198 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in mm_print_system + out mm_print_system + inqmmm_cons_fixed + in mm_set_solute_force_gen + out mm_set_solute_force_gen + in mm_set_solvent_force + out mm_set_solvent_force + outqmmm_cons_fixed +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.403103731 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403103731 (-.105835E+04 kjoule/mol) + classical energy 0.056870977 (0.149315E+03 kjoule/mol) + total qmmm energy -0.346232755 (-.909034E+03 kjoule/mol) +------------------------------------------------------------------------ + +@ 33 -0.34623275 -2.1D-05 0.00209 0.00000 0.00592 + in qmmm_main + inqmmm_bq_data_reload + outqmmm_bq_data_reload + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 5 5 + i_ig 19 20 + 21 22 16 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 5 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 5.0 434 + H 0.35 45 6.0 434 + H_L 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 143.8 + Time prior to 1st pass: 143.8 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47641211 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.4030095320 -7.27D+01 2.93D-04 5.64D-05 144.3 + d= 0,ls=0.0,diis 2 -56.4030183345 -8.80D-06 9.07D-05 9.59D-06 144.5 + d= 0,ls=0.0,diis 3 -56.4030188445 -5.10D-07 4.43D-05 4.75D-06 144.7 + d= 0,ls=0.0,diis 4 -56.4030192974 -4.53D-07 9.26D-06 2.16D-07 144.8 + + + Total DFT energy = -56.403019297421 + One electron energy = -104.750012703112 + Coulomb energy = 39.663905803748 + Exchange-Corr. energy = -7.600367838180 + Nuclear repulsion energy = 16.283455440122 + + Numeric. integr. density = 9.999998523243 + + Total iterative time = 1.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.424154D+01 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.989766 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.158339D+00 + MO Center= -9.8D-02, 3.2D+00, 1.8D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.458500 1 N s 2 0.433288 1 N s + 1 -0.208370 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.748280D-01 + MO Center= -1.7D-01, 3.2D+00, 1.9D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.358508 1 N pz 3 -0.297900 1 N px + 4 0.253717 1 N py 16 -0.248316 2 H s + 9 -0.209180 1 N pz 20 0.189680 4 H s + 7 -0.174147 1 N px + + Vector 4 Occ=2.000000D+00 E=-7.722126D-01 + MO Center= -8.9D-02, 3.4D+00, 1.8D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 -0.414221 1 N px 4 -0.305635 1 N py + 18 -0.247334 3 H s 7 -0.243005 1 N px + 8 -0.179011 1 N py 20 0.175103 4 H s + + Vector 5 Occ=2.000000D+00 E=-7.651689D-01 + MO Center= -2.4D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.368774 1 N pz 4 0.351007 1 N py + 22 -0.271584 5 H s 9 0.219436 1 N pz + 8 0.208916 1 N py + + Vector 6 Occ=0.000000D+00 E=-2.296742D-01 + MO Center= -6.7D-02, 3.2D+00, 1.7D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.661002 1 N s 23 0.751319 5 H s + 19 0.660128 3 H s 21 0.654189 4 H s + 17 0.635237 2 H s 2 -0.309337 1 N s + + Vector 7 Occ=0.000000D+00 E=-1.626339D-01 + MO Center= 9.9D-02, 2.9D+00, 1.2D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.416821 5 H s 19 0.644739 3 H s + 9 -0.594599 1 N pz 8 -0.585961 1 N py + 21 0.556401 4 H s 17 0.437220 2 H s + 5 -0.314685 1 N pz 4 -0.310245 1 N py + 22 -0.248756 5 H s 7 0.242899 1 N px + + Vector 8 Occ=0.000000D+00 E=-1.528295D-01 + MO Center= -2.0D-01, 3.8D+00, 1.7D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.338399 3 H s 21 -1.116704 4 H s + 7 -0.757726 1 N px 8 -0.460337 1 N py + 3 -0.388059 1 N px 17 -0.324675 2 H s + 4 -0.235846 1 N py 18 0.212086 3 H s + 20 -0.175657 4 H s + + Vector 9 Occ=0.000000D+00 E=-1.497156D-01 + MO Center= -2.1D-01, 3.0D+00, 2.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.482041 2 H s 21 -0.922808 4 H s + 9 -0.643861 1 N pz 8 0.483306 1 N py + 7 -0.416658 1 N px 19 -0.407184 3 H s + 5 -0.326486 1 N pz 4 0.245063 1 N py + 16 0.225891 2 H s 3 -0.211330 1 N px + + Vector 10 Occ=0.000000D+00 E= 2.982731D-01 + MO Center= -1.9D-01, 3.2D+00, 1.7D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.913028 1 N py 9 0.804389 1 N pz + 18 0.582907 3 H s 16 -0.548821 2 H s + 7 -0.490945 1 N px 4 0.355427 1 N py + 5 -0.314354 1 N pz 3 0.197206 1 N px + 11 0.181289 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 2.996397D-01 + MO Center= 2.3D-02, 3.2D+00, 1.7D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.109122 1 N px 9 -0.717983 1 N pz + 20 -0.612819 4 H s 16 0.446623 2 H s + 3 0.430923 1 N px 18 0.288131 3 H s + 5 0.280059 1 N pz + + Vector 12 Occ=0.000000D+00 E= 3.006345D-01 + MO Center= -1.3D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.905981 1 N py 9 -0.706916 1 N pz + 22 -0.688341 5 H s 7 0.494396 1 N px + 4 0.374797 1 N py 20 0.336988 4 H s + 5 0.299487 1 N pz 18 0.285674 3 H s + 14 -0.215364 1 N dyz 3 -0.201734 1 N px + + Vector 13 Occ=0.000000D+00 E= 5.165733D-01 + MO Center= 1.2D-01, 2.8D+00, 1.2D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.803918 5 H s 9 0.963459 1 N pz + 8 0.876506 1 N py 22 -0.734443 5 H s + 5 -0.601605 1 N pz 4 -0.547066 1 N py + 19 -0.525215 3 H s 21 -0.470174 4 H s + 17 -0.394028 2 H s 7 -0.386205 1 N px + + Vector 14 Occ=0.000000D+00 E= 5.299348D-01 + MO Center= -1.2D-01, 3.7D+00, 1.7D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.566042 3 H s 21 -1.222269 4 H s + 7 -1.156246 1 N px 8 -0.733115 1 N py + 3 0.728371 1 N px 18 -0.598844 3 H s + 4 0.461785 1 N py 20 0.449686 4 H s + 17 -0.320129 2 H s 11 -0.191685 1 N dxy + + Vector 15 Occ=0.000000D+00 E= 5.335710D-01 + MO Center= -2.4D-01, 3.1D+00, 2.2D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.579669 2 H s 21 1.120614 4 H s + 9 0.939045 1 N pz 8 -0.774187 1 N py + 7 0.650170 1 N px 5 -0.593137 1 N pz + 16 0.569963 2 H s 19 0.546778 3 H s + 4 0.488954 1 N py 20 -0.447240 4 H s + + + center of mass + -------------- + x = 0.03449194 y = 5.63995332 z = 2.76699557 + + moments of inertia (a.u.) + ------------------ + 34.589562094247 4.735388230766 5.768861641363 + 4.735388230766 27.061166740401 -12.010117040370 + 5.768861641363 -12.010117040370 22.235469607587 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.170587 0.916853 0.916853 -2.004292 + 1 0 1 0 6.080848 -30.465761 -30.465761 67.012369 + 1 0 0 1 3.290370 -16.601154 -16.601154 36.492677 + + 2 2 0 0 -3.225909 -4.317822 -4.317822 5.409734 + 2 1 1 0 -1.046326 5.592052 5.592052 -12.230430 + 2 1 0 1 -0.560122 3.048842 3.048842 -6.657806 + 2 0 2 0 33.715482 -189.786436 -189.786436 413.288354 + 2 0 1 1 20.020267 -101.168493 -101.168493 222.357252 + 2 0 0 2 7.566247 -59.273438 -59.273438 126.113123 + + + Parallel integral file used 1 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + QM/MM of Lys monomer + + + + charge = 1.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 N -0.186361 6.095807 3.326722 -0.007316 0.008699 0.021501 + 2 H 0.189274 5.247395 5.012031 -0.002318 0.006917 -0.015766 + 3 H 0.800557 7.760106 3.190003 -0.004661 -0.009335 -0.000275 + 4 H -2.082242 6.438361 3.145625 0.012069 -0.002392 -0.000254 + 5 H_L 0.392648 4.895860 1.857962 0.002227 -0.003888 -0.005206 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in mm_print_system + out mm_print_system + inqmmm_cons_fixed + in mm_set_solute_force_gen + out mm_set_solute_force_gen + in mm_set_solvent_force + out mm_set_solvent_force + outqmmm_cons_fixed +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.403019297 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403019297 (-.105813E+04 kjoule/mol) + classical energy 0.056777255 (0.149069E+03 kjoule/mol) + total qmmm energy -0.346242043 (-.909058E+03 kjoule/mol) +------------------------------------------------------------------------ + +@ 34 -0.34624204 -9.3D-06 0.00234 0.00000 0.01100 + in qmmm_main + inqmmm_bq_data_reload + outqmmm_bq_data_reload + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 5 5 + i_ig 19 20 + 21 22 16 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 5 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 5.0 434 + H 0.35 45 6.0 434 + H_L 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 145.5 + Time prior to 1st pass: 145.5 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47641161 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.4029347885 -7.27D+01 8.85D-04 5.06D-04 146.1 + d= 0,ls=0.0,diis 2 -56.4030142182 -7.94D-05 2.72D-04 8.59D-05 146.2 + d= 0,ls=0.0,diis 3 -56.4030186812 -4.46D-06 1.34D-04 4.35D-05 146.4 + d= 0,ls=0.0,diis 4 -56.4030228257 -4.14D-06 2.79D-05 1.95D-06 146.6 + d= 0,ls=0.0,diis 5 -56.4030230263 -2.01D-07 2.66D-06 5.78D-09 146.7 + + + Total DFT energy = -56.403023026312 + One electron energy = -104.703166299570 + Coulomb energy = 39.641459025107 + Exchange-Corr. energy = -7.597654472466 + Nuclear repulsion energy = 16.256338720616 + + Numeric. integr. density = 9.999999163168 + + Total iterative time = 1.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.424175D+01 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.989771 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.157345D+00 + MO Center= -1.0D-01, 3.2D+00, 1.8D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.459327 1 N s 2 -0.433193 1 N s + 1 0.208360 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.740800D-01 + MO Center= -2.4D-01, 3.4D+00, 1.7D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.510249 1 N px 7 0.297579 1 N px + 20 -0.248551 4 H s 18 0.188481 3 H s + + Vector 4 Occ=2.000000D+00 E=-7.711702D-01 + MO Center= -2.7D-02, 3.2D+00, 1.9D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -0.445832 1 N py 5 0.275789 1 N pz + 8 -0.261948 1 N py 16 0.233113 2 H s + 18 -0.185814 3 H s 9 0.162965 1 N pz + + Vector 5 Occ=2.000000D+00 E=-7.645788D-01 + MO Center= -2.0D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.446196 1 N pz 22 0.268041 5 H s + 9 -0.266250 1 N pz 4 -0.255526 1 N py + 8 -0.151686 1 N py + + Vector 6 Occ=0.000000D+00 E=-2.302620D-01 + MO Center= -5.4D-02, 3.1D+00, 1.7D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.655580 1 N s 23 0.739708 5 H s + 17 0.697320 2 H s 21 0.630281 4 H s + 19 0.627218 3 H s 2 -0.309505 1 N s + + Vector 7 Occ=0.000000D+00 E=-1.633388D-01 + MO Center= 1.5D-01, 2.7D+00, 1.5D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.373329 5 H s 17 0.911124 2 H s + 9 -0.786204 1 N pz 5 -0.417246 1 N pz + 8 -0.331000 1 N py 21 0.309134 4 H s + 19 0.299442 3 H s 22 -0.240025 5 H s + 4 -0.175897 1 N py 7 0.167074 1 N px + + Vector 8 Occ=0.000000D+00 E=-1.544980D-01 + MO Center= -6.1D-02, 3.3D+00, 2.1D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.174016 2 H s 19 -0.947481 3 H s + 21 -0.818811 4 H s 8 0.751150 1 N py + 23 0.391045 5 H s 4 0.387382 1 N py + 9 -0.384414 1 N pz 7 -0.290326 1 N px + 5 -0.197956 1 N pz 16 0.193928 2 H s + + Vector 9 Occ=0.000000D+00 E=-1.491469D-01 + MO Center= -4.2D-01, 3.8D+00, 1.7D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.313518 4 H s 19 -1.227019 3 H s + 7 0.839363 1 N px 3 0.425097 1 N px + 8 0.340874 1 N py 20 0.201660 4 H s + 18 -0.188271 3 H s 4 0.172719 1 N py + + Vector 10 Occ=0.000000D+00 E= 2.974997D-01 + MO Center= -1.0D-01, 3.1D+00, 1.8D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.055174 1 N px 8 0.790301 1 N py + 18 -0.653307 3 H s 20 0.473476 4 H s + 3 -0.406625 1 N px 4 -0.310519 1 N py + 11 -0.226286 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 3.002252D-01 + MO Center= -7.0D-02, 3.3D+00, 1.9D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.983010 1 N py 7 0.734542 1 N px + 22 -0.598804 5 H s 20 0.481438 4 H s + 4 0.399761 1 N py 9 -0.343120 1 N pz + 3 -0.292210 1 N px 18 0.263805 3 H s + 5 0.153491 1 N pz + + Vector 12 Occ=0.000000D+00 E= 3.029406D-01 + MO Center= -1.2D-01, 3.3D+00, 1.7D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.214722 1 N pz 16 -0.695911 2 H s + 5 -0.497172 1 N pz 22 0.366833 5 H s + 7 0.305586 1 N px 8 -0.273720 1 N py + 14 0.253347 1 N dyz 20 0.230423 4 H s + + Vector 13 Occ=0.000000D+00 E= 5.163668D-01 + MO Center= 1.3D-01, 2.8D+00, 1.3D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.757159 5 H s 9 -1.172689 1 N pz + 17 0.796497 2 H s 5 0.733043 1 N pz + 22 0.704097 5 H s 8 -0.629696 1 N py + 4 0.392322 1 N py 21 0.318437 4 H s + 19 0.317606 3 H s 7 0.305721 1 N px + + Vector 14 Occ=0.000000D+00 E= 5.255578D-01 + MO Center= 1.0D-02, 3.0D+00, 2.2D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.600158 2 H s 8 1.058207 1 N py + 19 -0.806173 3 H s 21 -0.738481 4 H s + 9 -0.727136 1 N pz 16 -0.670372 2 H s + 4 -0.663331 1 N py 5 0.454972 1 N pz + 7 -0.440279 1 N px 23 0.415886 5 H s + + Vector 15 Occ=0.000000D+00 E= 5.346802D-01 + MO Center= -3.1D-01, 3.7D+00, 1.7D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.448382 4 H s 19 1.409051 3 H s + 7 -1.267014 1 N px 3 0.801024 1 N px + 8 -0.552761 1 N py 20 0.546245 4 H s + 18 -0.528521 3 H s 4 0.349467 1 N py + 11 -0.182915 1 N dxy + + + center of mass + -------------- + x = 0.03422388 y = 5.64052333 z = 2.76726514 + + moments of inertia (a.u.) + ------------------ + 34.688935980057 4.756911968802 5.745635298996 + 4.756911968802 27.140829751351 -11.960424031323 + 5.745635298996 -11.960424031323 22.165400448090 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.166918 0.917054 0.917054 -2.001026 + 1 0 1 0 6.069001 -30.466316 -30.466316 67.001632 + 1 0 0 1 3.304960 -16.605181 -16.605181 36.515322 + + 2 2 0 0 -3.251455 -4.309640 -4.309640 5.367825 + 2 1 1 0 -1.034984 5.601047 5.601047 -12.237078 + 2 1 0 1 -0.540440 3.044355 3.044355 -6.629150 + 2 0 2 0 33.560430 -189.792677 -189.792677 413.145784 + 2 0 1 1 20.047097 -101.181670 -101.181670 222.410438 + 2 0 0 2 7.705618 -59.331061 -59.331061 126.367740 + + + Parallel integral file used 1 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + QM/MM of Lys monomer + + + + charge = 1.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 N -0.187045 6.098034 3.325103 -0.011420 0.022039 0.006494 + 2 H 0.196719 5.231674 5.042644 0.000861 -0.000279 -0.001378 + 3 H 0.793391 7.749462 3.191610 -0.008046 -0.014898 0.000068 + 4 H -2.073894 6.437318 3.147723 0.016413 -0.003079 0.000045 + 5 H_L 0.392072 4.896942 1.857621 0.002191 -0.003783 -0.005230 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in mm_print_system + out mm_print_system + inqmmm_cons_fixed + in mm_set_solute_force_gen + out mm_set_solute_force_gen + in mm_set_solvent_force + out mm_set_solvent_force + outqmmm_cons_fixed +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.403023026 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403023026 (-.105814E+04 kjoule/mol) + classical energy 0.056933800 (0.149480E+03 kjoule/mol) + total qmmm energy -0.346089226 (-.908657E+03 kjoule/mol) +------------------------------------------------------------------------ + + in qmmm_main + inqmmm_bq_data_reload + outqmmm_bq_data_reload + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 5 5 + i_ig 19 20 + 21 22 16 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 5 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 5.0 434 + H 0.35 45 6.0 434 + H_L 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 147.4 + Time prior to 1st pass: 147.4 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 23820717 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.4030129664 -7.27D+01 7.31D-04 3.50D-04 148.0 + d= 0,ls=0.0,diis 2 -56.4030677262 -5.48D-05 2.26D-04 5.92D-05 148.2 + d= 0,ls=0.0,diis 3 -56.4030708572 -3.13D-06 1.10D-04 2.95D-05 148.3 + d= 0,ls=0.0,diis 4 -56.4030736708 -2.81D-06 2.31D-05 1.34D-06 148.5 + d= 0,ls=0.0,diis 5 -56.4030738087 -1.38D-07 2.16D-06 3.88D-09 148.7 + + + Total DFT energy = -56.403073808686 + One electron energy = -104.741035900465 + Coulomb energy = 39.659134437472 + Exchange-Corr. energy = -7.599794470044 + Nuclear repulsion energy = 16.278622124350 + + Numeric. integr. density = 9.999999755211 + + Total iterative time = 1.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.424158D+01 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.989767 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.158160D+00 + MO Center= -9.8D-02, 3.2D+00, 1.8D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.458659 1 N s 2 0.433271 1 N s + 1 -0.208366 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.743225D-01 + MO Center= -2.1D-01, 3.2D+00, 1.9D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 -0.349745 1 N px 5 -0.331141 1 N pz + 16 -0.234044 2 H s 4 0.222361 1 N py + 20 0.211563 4 H s 7 -0.204585 1 N px + 9 -0.193599 1 N pz + + Vector 4 Occ=2.000000D+00 E=-7.723612D-01 + MO Center= -5.3D-02, 3.4D+00, 1.8D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 -0.371884 1 N px 4 -0.341200 1 N py + 18 -0.253223 3 H s 7 -0.217920 1 N px + 8 -0.199765 1 N py 5 0.163852 1 N pz + + Vector 5 Occ=2.000000D+00 E=-7.651226D-01 + MO Center= -2.4D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.379840 1 N pz 4 0.339315 1 N py + 22 -0.272035 5 H s 9 0.226085 1 N pz + 8 0.201881 1 N py + + Vector 6 Occ=0.000000D+00 E=-2.297391D-01 + MO Center= -6.5D-02, 3.2D+00, 1.7D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.660696 1 N s 23 0.750064 5 H s + 19 0.654843 3 H s 21 0.650555 4 H s + 17 0.645188 2 H s 2 -0.309424 1 N s + + Vector 7 Occ=0.000000D+00 E=-1.625736D-01 + MO Center= 1.0D-01, 2.9D+00, 1.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.420947 5 H s 9 -0.622267 1 N pz + 19 0.604421 3 H s 8 -0.558064 1 N py + 21 0.538766 4 H s 17 0.499720 2 H s + 5 -0.329291 1 N pz 4 -0.295469 1 N py + 22 -0.249379 5 H s 7 0.239468 1 N px + + Vector 8 Occ=0.000000D+00 E=-1.523285D-01 + MO Center= -2.5D-02, 3.8D+00, 1.8D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.408394 3 H s 21 0.935775 4 H s + 7 0.674196 1 N px 8 0.547953 1 N py + 17 0.546774 2 H s 3 0.344736 1 N px + 4 0.280316 1 N py 9 -0.231610 1 N pz + 18 -0.221956 3 H s + + Vector 9 Occ=0.000000D+00 E=-1.506110D-01 + MO Center= -3.9D-01, 3.0D+00, 2.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.377361 2 H s 21 1.120620 4 H s + 9 0.586733 1 N pz 7 0.544590 1 N px + 8 -0.421296 1 N py 5 0.298434 1 N pz + 3 0.277040 1 N px 4 -0.214289 1 N py + 16 -0.212587 2 H s 19 0.209456 3 H s + + Vector 10 Occ=0.000000D+00 E= 2.983761D-01 + MO Center= -1.7D-01, 3.1D+00, 1.7D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.914988 1 N py 7 0.773276 1 N px + 18 -0.653320 3 H s 9 -0.525679 1 N pz + 16 0.390441 2 H s 4 -0.359138 1 N py + 3 -0.304918 1 N px 20 0.303344 4 H s + 11 -0.214343 1 N dxy 5 0.206051 1 N pz + + Vector 11 Occ=0.000000D+00 E= 2.998796D-01 + MO Center= 1.8D-02, 3.3D+00, 1.7D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.985374 1 N px 9 0.801225 1 N pz + 20 0.588743 4 H s 16 -0.565595 2 H s + 3 -0.382166 1 N px 8 -0.379960 1 N py + 5 -0.311406 1 N pz 10 0.156485 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 3.006226D-01 + MO Center= -1.4D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.856104 1 N pz 8 0.821417 1 N py + 22 0.703877 5 H s 7 -0.389639 1 N px + 5 -0.358222 1 N pz 4 -0.341701 1 N py + 18 -0.269819 3 H s 20 -0.267503 4 H s + 14 0.241412 1 N dyz 16 -0.194199 2 H s + + Vector 13 Occ=0.000000D+00 E= 5.166192D-01 + MO Center= 1.2D-01, 2.8D+00, 1.2D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.805361 5 H s 9 -0.986289 1 N pz + 8 -0.852188 1 N py 22 0.735172 5 H s + 5 0.616095 1 N pz 4 0.531759 1 N py + 19 0.499843 3 H s 21 0.457567 4 H s + 17 0.432781 2 H s 7 0.382212 1 N px + + Vector 14 Occ=0.000000D+00 E= 5.306291D-01 + MO Center= -2.2D-02, 3.7D+00, 1.8D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.625139 3 H s 21 1.051506 4 H s + 7 1.044429 1 N px 8 0.848149 1 N py + 3 -0.658271 1 N px 18 0.617658 3 H s + 17 0.557334 2 H s 4 -0.534556 1 N py + 20 -0.388640 4 H s 9 -0.318206 1 N pz + + Vector 15 Occ=0.000000D+00 E= 5.325218D-01 + MO Center= -3.3D-01, 3.1D+00, 2.2D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.538463 2 H s 21 1.268006 4 H s + 9 0.890132 1 N pz 7 0.818070 1 N px + 8 -0.671878 1 N py 16 0.572779 2 H s + 5 -0.561790 1 N pz 3 -0.516196 1 N px + 20 -0.484926 4 H s 4 0.424038 1 N py + + + center of mass + -------------- + x = 0.03444651 y = 5.64004992 z = 2.76704125 + + moments of inertia (a.u.) + ------------------ + 34.606201776360 4.739025155079 5.764961459212 + 4.739025155079 27.074501576329 -12.001775199136 + 5.764961459212 -12.001775199136 22.223507261406 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.169960 0.916889 0.916889 -2.003739 + 1 0 1 0 6.078820 -30.465865 -30.465865 67.010550 + 1 0 0 1 3.292862 -16.601827 -16.601827 36.496515 + + 2 2 0 0 -3.230283 -4.316445 -4.316445 5.402607 + 2 1 1 0 -1.044372 5.593588 5.593588 -12.231548 + 2 1 0 1 -0.556792 3.048096 3.048096 -6.652984 + 2 0 2 0 33.688903 -189.787617 -189.787617 413.264138 + 2 0 1 1 20.024906 -101.170717 -101.170717 222.366339 + 2 0 0 2 7.589906 -59.283115 -59.283115 126.156136 + + + Parallel integral file used 1 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + QM/MM of Lys monomer + + + + charge = 1.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 N -0.186477 6.096184 3.326448 -0.008042 0.011005 0.018820 + 2 H 0.190536 5.244731 5.017219 -0.001750 0.005633 -0.013194 + 3 H 0.799343 7.758302 3.190275 -0.005224 -0.010259 -0.000214 + 4 H -2.080827 6.438184 3.145981 0.012797 -0.002508 -0.000203 + 5 H_L 0.392550 4.896044 1.857904 0.002220 -0.003870 -0.005208 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in mm_print_system + out mm_print_system + inqmmm_cons_fixed + in mm_set_solute_force_gen + out mm_set_solute_force_gen + in mm_set_solvent_force + out mm_set_solvent_force + outqmmm_cons_fixed +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.403073809 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403073809 (-.105827E+04 kjoule/mol) + classical energy 0.056807669 (0.149149E+03 kjoule/mol) + total qmmm energy -0.346266140 (-.909122E+03 kjoule/mol) +------------------------------------------------------------------------ + +@ 36 -0.34626614 -2.4D-05 0.00202 0.00000 0.00597 + in qmmm_main + inqmmm_bq_data_reload + outqmmm_bq_data_reload + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 5 5 + i_ig 19 20 + 21 22 16 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 5 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 5.0 434 + H 0.35 45 6.0 434 + H_L 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 149.3 + Time prior to 1st pass: 149.3 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = 687221 + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47641455 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.4031009225 -7.27D+01 1.58D-04 1.63D-05 149.9 + d= 0,ls=0.0,diis 2 -56.4031034908 -2.57D-06 4.68D-05 2.57D-06 150.1 + d= 0,ls=0.0,diis 3 -56.4031036303 -1.40D-07 2.30D-05 1.24D-06 150.2 + d= 0,ls=0.0,diis 4 -56.4031037480 -1.18D-07 5.08D-06 6.64D-08 150.4 + + + Total DFT energy = -56.403103748021 + One electron energy = -104.733025570072 + Coulomb energy = 39.655095498633 + Exchange-Corr. energy = -7.599307823429 + Nuclear repulsion energy = 16.274134146847 + + Numeric. integr. density = 9.999999777662 + + Total iterative time = 1.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.424162D+01 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.989768 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.157994D+00 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.458801 1 N s 2 0.433255 1 N s + 1 -0.208364 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.739293D-01 + MO Center= -2.6D-01, 3.2D+00, 1.9D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.426067 1 N px 5 0.278180 1 N pz + 7 0.249262 1 N px 20 -0.240886 4 H s + 16 0.201274 2 H s 9 0.162960 1 N pz + + Vector 4 Occ=2.000000D+00 E=-7.724329D-01 + MO Center= -2.0D-03, 3.4D+00, 1.8D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.390988 1 N py 3 0.282205 1 N px + 18 0.253764 3 H s 8 0.228913 1 N py + 5 -0.221518 1 N pz 7 0.165101 1 N px + 16 -0.160660 2 H s + + Vector 5 Occ=2.000000D+00 E=-7.650610D-01 + MO Center= -2.4D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.392549 1 N pz 4 -0.325224 1 N py + 22 0.272221 5 H s 9 -0.233736 1 N pz + 8 -0.193418 1 N py + + Vector 6 Occ=0.000000D+00 E=-2.298140D-01 + MO Center= -6.3D-02, 3.2D+00, 1.7D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.660178 1 N s 23 0.748640 5 H s + 17 0.655891 2 H s 19 0.648958 3 H s + 21 0.646632 4 H s 2 -0.309486 1 N s + + Vector 7 Occ=0.000000D+00 E=-1.625704D-01 + MO Center= 1.1D-01, 2.8D+00, 1.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.422551 5 H s 9 0.655116 1 N pz + 17 -0.575632 2 H s 19 -0.553838 3 H s + 8 0.522202 1 N py 21 -0.511768 4 H s + 5 0.346697 1 N pz 4 0.276532 1 N py + 22 0.249542 5 H s 7 -0.232751 1 N px + + Vector 8 Occ=0.000000D+00 E=-1.521651D-01 + MO Center= 3.1D-01, 3.6D+00, 2.1D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.333317 3 H s 17 -1.167934 2 H s + 8 -0.715740 1 N py 9 0.479590 1 N pz + 4 -0.366011 1 N py 7 -0.259154 1 N px + 5 0.245032 1 N pz 18 0.208780 3 H s + 16 -0.184211 2 H s + + Vector 9 Occ=0.000000D+00 E=-1.510836D-01 + MO Center= -7.3D-01, 3.3D+00, 1.9D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.467303 4 H s 17 -0.837273 2 H s + 7 0.830041 1 N px 19 -0.575007 3 H s + 3 0.422873 1 N px 9 0.349571 1 N pz + 20 0.227545 4 H s 5 0.178187 1 N pz + + Vector 10 Occ=0.000000D+00 E= 2.982579D-01 + MO Center= -1.4D-01, 3.1D+00, 1.8D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.923492 1 N px 8 0.872628 1 N py + 18 -0.667804 3 H s 20 0.392569 4 H s + 3 -0.361147 1 N px 4 -0.343786 1 N py + 9 -0.317625 1 N pz 16 0.267106 2 H s + 11 -0.225408 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 3.001975D-01 + MO Center= 8.4D-03, 3.3D+00, 1.7D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.933244 1 N px 8 -0.820719 1 N py + 20 0.595142 4 H s 16 -0.480724 2 H s + 9 0.426544 1 N pz 3 -0.365335 1 N px + 4 0.327460 1 N py 22 -0.256425 5 H s + 10 0.167291 1 N dxx 5 -0.157111 1 N pz + + Vector 12 Occ=0.000000D+00 E= 3.007495D-01 + MO Center= -1.6D-01, 3.3D+00, 1.8D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.164883 1 N pz 22 0.657119 5 H s + 5 -0.477841 1 N pz 8 0.472697 1 N py + 16 -0.456652 2 H s 14 0.284209 1 N dyz + 4 -0.203294 1 N py 18 -0.187377 3 H s + + Vector 13 Occ=0.000000D+00 E= 5.166389D-01 + MO Center= 1.3D-01, 2.8D+00, 1.2D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.805155 5 H s 9 1.014258 1 N pz + 8 0.821987 1 N py 22 -0.734729 5 H s + 5 -0.633781 1 N pz 4 -0.512756 1 N py + 17 -0.481636 2 H s 19 -0.470325 3 H s + 21 -0.441042 4 H s 7 -0.375644 1 N px + + Vector 14 Occ=0.000000D+00 E= 5.307592D-01 + MO Center= 1.9D-01, 3.4D+00, 2.1D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.463917 2 H s 19 1.382315 3 H s + 8 -1.097439 1 N py 9 0.814168 1 N pz + 4 0.691677 1 N py 16 0.558007 2 H s + 5 -0.513075 1 N pz 18 -0.512476 3 H s + 7 -0.213208 1 N px 11 -0.152571 1 N dxy + + Vector 15 Occ=0.000000D+00 E= 5.319497D-01 + MO Center= -5.2D-01, 3.4D+00, 1.8D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.636759 4 H s 7 -1.310253 1 N px + 19 0.888334 3 H s 3 0.826617 1 N px + 17 0.768654 2 H s 20 0.609930 4 H s + 9 -0.436659 1 N pz 18 -0.340485 3 H s + 16 -0.296765 2 H s 5 0.275388 1 N pz + + + center of mass + -------------- + x = 0.03431277 y = 5.64029717 z = 2.76733685 + + moments of inertia (a.u.) + ------------------ + 34.624584719475 4.741450854368 5.760218768254 + 4.741450854368 27.090762667500 -11.993275127195 + 5.760218768254 -11.993275127195 22.206940867928 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.169372 0.917089 0.917089 -2.003550 + 1 0 1 0 6.076759 -30.466440 -30.466440 67.009639 + 1 0 0 1 3.295746 -16.604125 -16.604125 36.503997 + + 2 2 0 0 -3.234831 -4.314942 -4.314942 5.395053 + 2 1 1 0 -1.042885 5.596348 5.596348 -12.235582 + 2 1 0 1 -0.553595 3.048152 3.048152 -6.649899 + 2 0 2 0 33.661713 -189.794341 -189.794341 413.250395 + 2 0 1 1 20.031673 -101.184327 -101.184327 222.400327 + 2 0 0 2 7.616574 -59.303783 -59.303783 126.224139 + + + Parallel integral file used 1 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + QM/MM of Lys monomer + + + + charge = 1.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 N -0.186626 6.096683 3.326482 -0.008753 0.013462 0.016096 + 2 H 0.192072 5.241937 5.022814 -0.001175 0.004326 -0.010577 + 3 H 0.797877 7.756405 3.190877 -0.005859 -0.011305 -0.000150 + 4 H -2.079392 6.438053 3.146955 0.013569 -0.002629 -0.000150 + 5 H_L 0.392274 4.896465 1.857977 0.002217 -0.003854 -0.005218 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in mm_print_system + out mm_print_system + inqmmm_cons_fixed + in mm_set_solute_force_gen + out mm_set_solute_force_gen + in mm_set_solvent_force + out mm_set_solvent_force + outqmmm_cons_fixed +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.403103748 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403103748 (-.105835E+04 kjoule/mol) + classical energy 0.056821417 (0.149185E+03 kjoule/mol) + total qmmm energy -0.346282331 (-.909164E+03 kjoule/mol) +------------------------------------------------------------------------ + +@ 37 -0.34628233 -1.6D-05 0.00209 0.00000 0.00644 + in qmmm_main + inqmmm_bq_data_reload + outqmmm_bq_data_reload + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 5 5 + i_ig 19 20 + 21 22 16 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 5 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 5.0 434 + H 0.35 45 6.0 434 + H_L 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 151.1 + Time prior to 1st pass: 151.1 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47645356 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.4030155698 -7.27D+01 3.00D-04 5.92D-05 151.7 + d= 0,ls=0.0,diis 2 -56.4030249156 -9.35D-06 8.84D-05 9.23D-06 151.8 + d= 0,ls=0.0,diis 3 -56.4030254299 -5.14D-07 4.33D-05 4.35D-06 152.0 + d= 0,ls=0.0,diis 4 -56.4030258406 -4.11D-07 9.76D-06 2.48D-07 152.2 + + + Total DFT energy = -56.403025840628 + One electron energy = -104.748497582448 + Coulomb energy = 39.663243133880 + Exchange-Corr. energy = -7.600286531245 + Nuclear repulsion energy = 16.282515139185 + + Numeric. integr. density = 9.999998670250 + + Total iterative time = 1.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.424155D+01 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.989766 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.158304D+00 + MO Center= -9.8D-02, 3.2D+00, 1.8D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.458531 1 N s 2 -0.433285 1 N s + 1 0.208369 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.747834D-01 + MO Center= -1.8D-01, 3.2D+00, 1.9D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.357285 1 N pz 3 -0.300239 1 N px + 4 0.252647 1 N py 16 -0.247816 2 H s + 9 -0.208492 1 N pz 20 0.190605 4 H s + 7 -0.175527 1 N px + + Vector 4 Occ=2.000000D+00 E=-7.721943D-01 + MO Center= -8.8D-02, 3.4D+00, 1.8D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.412661 1 N px 4 0.306976 1 N py + 18 0.247566 3 H s 7 0.242089 1 N px + 8 0.179800 1 N py 20 -0.174178 4 H s + + Vector 5 Occ=2.000000D+00 E=-7.651517D-01 + MO Center= -2.5D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.369307 1 N pz 4 0.350598 1 N py + 22 -0.271595 5 H s 9 0.219761 1 N pz + 8 0.208673 1 N py + + Vector 6 Occ=0.000000D+00 E=-2.296896D-01 + MO Center= -6.7D-02, 3.2D+00, 1.7D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.660890 1 N s 23 0.751145 5 H s + 19 0.659942 3 H s 21 0.653996 4 H s + 17 0.635675 2 H s 2 -0.309349 1 N s + + Vector 7 Occ=0.000000D+00 E=-1.626395D-01 + MO Center= 9.9D-02, 2.9D+00, 1.2D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.416990 5 H s 19 -0.643644 3 H s + 9 0.595904 1 N pz 8 0.584870 1 N py + 21 -0.555188 4 H s 17 -0.439483 2 H s + 5 0.315389 1 N pz 4 0.309682 1 N py + 22 0.248792 5 H s 7 -0.242250 1 N px + + Vector 8 Occ=0.000000D+00 E=-1.528277D-01 + MO Center= -2.0D-01, 3.8D+00, 1.7D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.340763 3 H s 21 1.111570 4 H s + 7 0.755308 1 N px 8 0.463180 1 N py + 3 0.386828 1 N px 17 0.332263 2 H s + 4 0.237307 1 N py 18 -0.212460 3 H s + 20 0.174856 4 H s + + Vector 9 Occ=0.000000D+00 E=-1.497758D-01 + MO Center= -2.2D-01, 3.0D+00, 2.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.478807 2 H s 21 -0.929841 4 H s + 9 -0.641682 1 N pz 8 0.481831 1 N py + 7 -0.421400 1 N px 19 -0.401276 3 H s + 5 -0.325453 1 N pz 4 0.244371 1 N py + 16 0.225567 2 H s 3 -0.213782 1 N px + + Vector 10 Occ=0.000000D+00 E= 2.983033D-01 + MO Center= -1.9D-01, 3.2D+00, 1.7D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.915695 1 N py 9 -0.791822 1 N pz + 18 -0.587762 3 H s 16 0.542123 2 H s + 7 0.505069 1 N px 4 -0.356704 1 N py + 5 0.309510 1 N pz 3 -0.202642 1 N px + 11 -0.183433 1 N dxy 20 0.153900 4 H s + + Vector 11 Occ=0.000000D+00 E= 2.996633D-01 + MO Center= 2.3D-02, 3.2D+00, 1.7D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.103637 1 N px 9 -0.726826 1 N pz + 20 -0.611594 4 H s 16 0.454226 2 H s + 3 0.428746 1 N px 5 0.283559 1 N pz + 18 0.278919 3 H s + + Vector 12 Occ=0.000000D+00 E= 3.006492D-01 + MO Center= -1.3D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.903222 1 N py 9 -0.711557 1 N pz + 22 -0.688945 5 H s 7 0.492541 1 N px + 4 0.373737 1 N py 20 0.335710 4 H s + 5 0.301335 1 N pz 18 0.284831 3 H s + 14 -0.216096 1 N dyz 3 -0.201013 1 N px + + Vector 13 Occ=0.000000D+00 E= 5.165645D-01 + MO Center= 1.2D-01, 2.8D+00, 1.2D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.803926 5 H s 9 -0.964721 1 N pz + 8 -0.875420 1 N py 22 0.734460 5 H s + 5 0.602404 1 N pz 4 0.546381 1 N py + 19 0.524599 3 H s 21 0.469432 4 H s + 17 0.395485 2 H s 7 0.385452 1 N px + + Vector 14 Occ=0.000000D+00 E= 5.299344D-01 + MO Center= -1.2D-01, 3.7D+00, 1.7D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.568454 3 H s 21 -1.217129 4 H s + 7 -1.152947 1 N px 8 -0.737015 1 N py + 3 0.726300 1 N px 18 -0.599765 3 H s + 4 0.464248 1 N py 20 0.447762 4 H s + 17 -0.327699 2 H s 9 0.194849 1 N pz + + Vector 15 Occ=0.000000D+00 E= 5.334981D-01 + MO Center= -2.4D-01, 3.1D+00, 2.2D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.579324 2 H s 21 -1.125330 4 H s + 9 -0.937280 1 N pz 8 0.771513 1 N py + 7 -0.656304 1 N px 5 0.591997 1 N pz + 16 -0.570675 2 H s 19 -0.538557 3 H s + 4 -0.487247 1 N py 20 0.448230 4 H s + + + center of mass + -------------- + x = 0.03419153 y = 5.64045174 z = 2.76784466 + + moments of inertia (a.u.) + ------------------ + 34.596426266670 4.729702838256 5.766302574515 + 4.729702838256 27.071543591619 -12.010314025323 + 5.766302574515 -12.010314025323 22.224480706246 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.170666 0.917416 0.917416 -2.005498 + 1 0 1 0 6.081134 -30.467380 -30.467380 67.015893 + 1 0 0 1 3.291572 -16.606622 -16.606622 36.504817 + + 2 2 0 0 -3.225995 -4.318159 -4.318159 5.410322 + 2 1 1 0 -1.046948 5.595822 5.595822 -12.238591 + 2 1 0 1 -0.560524 3.051674 3.051674 -6.663872 + 2 0 2 0 33.718912 -189.806344 -189.806344 413.331599 + 2 0 1 1 20.028326 -101.207071 -101.207071 222.442468 + 2 0 0 2 7.574562 -59.310193 -59.310193 126.194948 + + + Parallel integral file used 1 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + QM/MM of Lys monomer + + + + charge = 1.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 N -0.186480 6.096135 3.327797 -0.007350 0.008766 0.021369 + 2 H 0.190120 5.247165 5.013042 -0.002292 0.006845 -0.015608 + 3 H 0.800191 7.760603 3.191094 -0.004657 -0.009329 -0.000277 + 4 H -2.082487 6.438535 3.147691 0.012067 -0.002387 -0.000261 + 5 H_L 0.392040 4.896646 1.858412 0.002232 -0.003895 -0.005222 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in mm_print_system + out mm_print_system + inqmmm_cons_fixed + in mm_set_solute_force_gen + out mm_set_solute_force_gen + in mm_set_solvent_force + out mm_set_solvent_force + outqmmm_cons_fixed +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.403025841 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403025841 (-.105814E+04 kjoule/mol) + classical energy 0.056736963 (0.148963E+03 kjoule/mol) + total qmmm energy -0.346288878 (-.909181E+03 kjoule/mol) +------------------------------------------------------------------------ + +@ 38 -0.34628888 -6.5D-06 0.00229 0.00000 0.01125 + in qmmm_main + inqmmm_bq_data_reload + outqmmm_bq_data_reload + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 5 5 + i_ig 19 20 + 21 22 16 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 5 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 5.0 434 + H 0.35 45 6.0 434 + H_L 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 152.8 + Time prior to 1st pass: 152.8 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47641120 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.4029850823 -7.27D+01 7.68D-04 3.84D-04 153.4 + d= 0,ls=0.0,diis 2 -56.4030459012 -6.08D-05 2.26D-04 5.98D-05 153.6 + d= 0,ls=0.0,diis 3 -56.4030491624 -3.26D-06 1.11D-04 2.89D-05 153.8 + d= 0,ls=0.0,diis 4 -56.4030518888 -2.73D-06 2.49D-05 1.60D-06 153.9 + d= 0,ls=0.0,diis 5 -56.4030520530 -1.64D-07 2.32D-06 4.44D-09 154.1 + + + Total DFT energy = -56.403052052971 + One electron energy = -104.711069951290 + Coulomb energy = 39.645150708024 + Exchange-Corr. energy = -7.598100430153 + Nuclear repulsion energy = 16.260967620448 + + Numeric. integr. density = 10.000000208162 + + Total iterative time = 1.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.424171D+01 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.989770 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.157514D+00 + MO Center= -1.0D-01, 3.2D+00, 1.8D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.459191 1 N s 2 0.433208 1 N s + 1 -0.208360 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.739983D-01 + MO Center= -2.5D-01, 3.4D+00, 1.7D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.512739 1 N px 7 0.299215 1 N px + 20 -0.252487 4 H s 18 0.178926 3 H s + + Vector 4 Occ=2.000000D+00 E=-7.715262D-01 + MO Center= -1.5D-02, 3.2D+00, 1.9D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -0.442510 1 N py 5 0.288011 1 N pz + 8 -0.259791 1 N py 16 0.234815 2 H s + 18 -0.192956 3 H s 9 0.169912 1 N pz + + Vector 5 Occ=2.000000D+00 E=-7.647208D-01 + MO Center= -2.1D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.435685 1 N pz 4 0.270992 1 N py + 22 -0.269648 5 H s 9 0.259846 1 N pz + 8 0.160935 1 N py + + Vector 6 Occ=0.000000D+00 E=-2.301390D-01 + MO Center= -5.6D-02, 3.1D+00, 1.7D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.656896 1 N s 23 -0.742281 5 H s + 17 -0.689336 2 H s 21 -0.633414 4 H s + 19 -0.631118 3 H s 2 0.309513 1 N s + + Vector 7 Occ=0.000000D+00 E=-1.630861D-01 + MO Center= 1.4D-01, 2.7D+00, 1.5D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.391402 5 H s 17 0.847265 2 H s + 9 -0.763540 1 N pz 5 -0.404845 1 N pz + 8 -0.372971 1 N py 21 0.358805 4 H s + 19 0.354769 3 H s 22 -0.243459 5 H s + 4 -0.197985 1 N py 7 0.183667 1 N px + + Vector 8 Occ=0.000000D+00 E=-1.540906D-01 + MO Center= -3.0D-02, 3.3D+00, 2.2D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.233769 2 H s 19 -0.945968 3 H s + 21 -0.771020 4 H s 8 0.737498 1 N py + 9 -0.430158 1 N pz 4 0.379758 1 N py + 23 0.313802 5 H s 7 -0.265412 1 N px + 5 -0.221223 1 N pz 16 0.201901 2 H s + + Vector 9 Occ=0.000000D+00 E=-1.495059D-01 + MO Center= -4.4D-01, 3.8D+00, 1.7D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.326264 4 H s 19 -1.208181 3 H s + 7 0.843574 1 N px 3 0.427670 1 N px + 8 0.327314 1 N py 20 0.204045 4 H s + 18 -0.185991 3 H s 4 0.166016 1 N py + + Vector 10 Occ=0.000000D+00 E= 2.976006D-01 + MO Center= -1.1D-01, 3.1D+00, 1.8D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.044224 1 N px 8 0.799420 1 N py + 18 -0.656020 3 H s 20 0.466955 4 H s + 3 -0.403183 1 N px 4 -0.314410 1 N py + 11 -0.226768 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 3.002304D-01 + MO Center= -6.5D-02, 3.3D+00, 1.8D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.985934 1 N py 7 -0.748842 1 N px + 22 0.587207 5 H s 20 -0.490763 4 H s + 4 -0.400827 1 N py 9 0.306848 1 N pz + 3 0.297719 1 N px 18 -0.262452 3 H s + + Vector 12 Occ=0.000000D+00 E= 3.024467D-01 + MO Center= -1.2D-01, 3.3D+00, 1.7D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.225907 1 N pz 16 0.689145 2 H s + 5 0.500219 1 N pz 22 -0.385801 5 H s + 7 -0.303324 1 N px 14 -0.257066 1 N dyz + 8 0.231750 1 N py 20 -0.224272 4 H s + + Vector 13 Occ=0.000000D+00 E= 5.164713D-01 + MO Center= 1.3D-01, 2.8D+00, 1.3D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.777701 5 H s 9 1.133676 1 N pz + 22 -0.716504 5 H s 17 -0.711628 2 H s + 5 -0.708717 1 N pz 8 0.682674 1 N py + 4 -0.425402 1 N py 19 -0.356177 3 H s + 21 -0.352943 4 H s 7 -0.327071 1 N px + + Vector 14 Occ=0.000000D+00 E= 5.266493D-01 + MO Center= 8.8D-03, 3.0D+00, 2.3D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.630734 2 H s 8 -1.035903 1 N py + 19 0.820983 3 H s 9 0.785560 1 N pz + 21 0.726061 4 H s 16 0.671979 2 H s + 4 0.650104 1 N py 5 -0.492432 1 N pz + 7 0.415181 1 N px 23 -0.316182 5 H s + + Vector 15 Occ=0.000000D+00 E= 5.342145D-01 + MO Center= -3.2D-01, 3.7D+00, 1.7D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.453562 4 H s 19 -1.402124 3 H s + 7 1.270916 1 N px 3 -0.803186 1 N px + 20 -0.546975 4 H s 8 0.543422 1 N py + 18 0.527087 3 H s 4 -0.343452 1 N py + 11 0.181759 1 N dxy + + + center of mass + -------------- + x = 0.03395160 y = 5.64094662 z = 2.76808603 + + moments of inertia (a.u.) + ------------------ + 34.680129907228 4.748907864828 5.746386327016 + 4.748907864828 27.138649481949 -11.967432436531 + 5.746386327016 -11.967432436531 22.159732037092 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.167471 0.917637 0.917637 -2.002745 + 1 0 1 0 6.070655 -30.467788 -30.467788 67.006230 + 1 0 0 1 3.304209 -16.610187 -16.610187 36.524582 + + 2 2 0 0 -3.248563 -4.310397 -4.310397 5.372232 + 2 1 1 0 -1.037275 5.604060 5.604060 -12.245394 + 2 1 0 1 -0.543457 3.047976 3.047976 -6.639408 + 2 0 2 0 33.581580 -189.810209 -189.810209 413.201998 + 2 0 1 1 20.051000 -101.218797 -101.218797 222.488594 + 2 0 0 2 7.695454 -59.360289 -59.360289 126.416033 + + + Parallel integral file used 1 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + QM/MM of Lys monomer + + + + charge = 1.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 N -0.187086 6.098085 3.326413 -0.010956 0.020582 0.008294 + 2 H 0.196566 5.233558 5.039452 0.000479 0.000585 -0.003096 + 3 H 0.793689 7.750925 3.192566 -0.007709 -0.014352 0.000039 + 4 H -2.074932 6.437546 3.149564 0.015983 -0.003009 0.000010 + 5 H_L 0.391537 4.897606 1.858112 0.002203 -0.003806 -0.005247 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in mm_print_system + out mm_print_system + inqmmm_cons_fixed + in mm_set_solute_force_gen + out mm_set_solute_force_gen + in mm_set_solvent_force + out mm_set_solvent_force + outqmmm_cons_fixed +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.403052053 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403052053 (-.105821E+04 kjoule/mol) + classical energy 0.056863263 (0.149294E+03 kjoule/mol) + total qmmm energy -0.346188790 (-.908919E+03 kjoule/mol) +------------------------------------------------------------------------ + + in qmmm_main + inqmmm_bq_data_reload + outqmmm_bq_data_reload + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 5 5 + i_ig 19 20 + 21 22 16 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 5 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 5.0 434 + H 0.35 45 6.0 434 + H_L 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 154.8 + Time prior to 1st pass: 154.8 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47641363 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.4030327193 -7.27D+01 6.17D-04 2.50D-04 155.3 + d= 0,ls=0.0,diis 2 -56.4030722732 -3.96D-05 1.82D-04 3.89D-05 155.5 + d= 0,ls=0.0,diis 3 -56.4030744203 -2.15D-06 8.93D-05 1.85D-05 155.7 + d= 0,ls=0.0,diis 4 -56.4030761700 -1.75D-06 2.00D-05 1.04D-06 155.8 + d= 0,ls=0.0,diis 5 -56.4030762765 -1.07D-07 1.84D-06 2.82D-09 156.0 + + + Total DFT energy = -56.403076276474 + One electron energy = -104.740240627337 + Coulomb energy = 39.658762166882 + Exchange-Corr. energy = -7.599749285960 + Nuclear repulsion energy = 16.278151469941 + + Numeric. integr. density = 9.999999805533 + + Total iterative time = 1.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.424159D+01 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 -0.989767 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.158142D+00 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.458674 1 N s 2 0.433269 1 N s + 1 -0.208366 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.742983D-01 + MO Center= -2.1D-01, 3.2D+00, 1.9D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 -0.352520 1 N px 5 -0.329437 1 N pz + 16 -0.233198 2 H s 4 0.220478 1 N py + 20 0.212624 4 H s 7 -0.206214 1 N px + 9 -0.192620 1 N pz + + Vector 4 Occ=2.000000D+00 E=-7.723555D-01 + MO Center= -5.1D-02, 3.4D+00, 1.8D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.369384 1 N px 4 0.342897 1 N py + 18 0.253379 3 H s 7 0.216447 1 N px + 8 0.200758 1 N py 5 -0.165954 1 N pz + + Vector 5 Occ=2.000000D+00 E=-7.651122D-01 + MO Center= -2.4D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.380392 1 N pz 4 -0.338831 1 N py + 22 0.272042 5 H s 9 -0.226421 1 N pz + 8 -0.201592 1 N py + + Vector 6 Occ=0.000000D+00 E=-2.297476D-01 + MO Center= -6.5D-02, 3.2D+00, 1.7D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.660627 1 N s 23 0.750030 5 H s + 19 0.654612 3 H s 21 0.650369 4 H s + 17 0.645563 2 H s 2 -0.309429 1 N s + + Vector 7 Occ=0.000000D+00 E=-1.625804D-01 + MO Center= 1.0D-01, 2.9D+00, 1.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.420969 5 H s 9 -0.623647 1 N pz + 19 0.602959 3 H s 8 -0.556729 1 N py + 21 0.537703 4 H s 17 0.502315 2 H s + 5 -0.330032 1 N pz 4 -0.294774 1 N py + 22 -0.249399 5 H s 7 0.238903 1 N px + + Vector 8 Occ=0.000000D+00 E=-1.523187D-01 + MO Center= -1.3D-02, 3.8D+00, 1.8D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.411546 3 H s 21 0.921424 4 H s + 7 0.667102 1 N px 17 0.563016 2 H s + 8 0.553701 1 N py 3 0.341101 1 N px + 4 0.283252 1 N py 9 -0.238413 1 N pz + 18 -0.222420 3 H s + + Vector 9 Occ=0.000000D+00 E=-1.506457D-01 + MO Center= -4.1D-01, 3.0D+00, 2.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.369129 2 H s 21 1.133168 4 H s + 9 0.582356 1 N pz 7 0.553550 1 N px + 8 -0.415480 1 N py 5 0.296246 1 N pz + 3 0.281632 1 N px 16 -0.211420 2 H s + 4 -0.211358 1 N py 19 0.193281 3 H s + + Vector 10 Occ=0.000000D+00 E= 2.983798D-01 + MO Center= -1.7D-01, 3.1D+00, 1.7D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.914605 1 N py 7 -0.781055 1 N px + 18 0.654956 3 H s 9 0.514553 1 N pz + 16 -0.384187 2 H s 4 0.359118 1 N py + 20 -0.308038 4 H s 3 0.307857 1 N px + 11 0.215252 1 N dxy 5 -0.201690 1 N pz + + Vector 11 Occ=0.000000D+00 E= 2.998992D-01 + MO Center= 1.8D-02, 3.3D+00, 1.7D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.981944 1 N px 9 -0.797320 1 N pz + 20 -0.588309 4 H s 16 0.567488 2 H s + 8 0.396707 1 N py 3 0.380882 1 N px + 5 0.309756 1 N pz 10 -0.156840 1 N dxx + 4 -0.152084 1 N py + + Vector 12 Occ=0.000000D+00 E= 3.006341D-01 + MO Center= -1.5D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.866124 1 N pz 8 0.813882 1 N py + 22 0.704361 5 H s 7 -0.382990 1 N px + 5 -0.362176 1 N pz 4 -0.338758 1 N py + 18 -0.267853 3 H s 20 -0.263055 4 H s + 14 0.243016 1 N dyz 16 -0.201138 2 H s + + Vector 13 Occ=0.000000D+00 E= 5.166075D-01 + MO Center= 1.2D-01, 2.8D+00, 1.2D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.805380 5 H s 9 -0.987630 1 N pz + 8 -0.850890 1 N py 22 0.735219 5 H s + 5 0.616937 1 N pz 4 0.530937 1 N py + 19 0.498883 3 H s 21 0.456815 4 H s + 17 0.434358 2 H s 7 0.381536 1 N px + + Vector 14 Occ=0.000000D+00 E= 5.306429D-01 + MO Center= -1.3D-02, 3.7D+00, 1.8D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.628523 3 H s 21 -1.035582 4 H s + 7 -1.033563 1 N px 8 -0.857125 1 N py + 3 0.651431 1 N px 18 -0.618761 3 H s + 17 -0.577123 2 H s 4 0.540222 1 N py + 20 0.382809 4 H s 9 0.329450 1 N pz + + Vector 15 Occ=0.000000D+00 E= 5.324750D-01 + MO Center= -3.4D-01, 3.1D+00, 2.1D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.531997 2 H s 21 1.280491 4 H s + 9 0.884877 1 N pz 7 0.831983 1 N px + 8 -0.661758 1 N py 16 0.571089 2 H s + 5 -0.558453 1 N pz 3 -0.524967 1 N px + 20 -0.488910 4 H s 4 0.417636 1 N py + + + center of mass + -------------- + x = 0.03414516 y = 5.64054736 z = 2.76789130 + + moments of inertia (a.u.) + ------------------ + 34.612432643658 4.733405613147 5.762483925802 + 4.733405613147 27.084372502630 -12.002094102683 + 5.762483925802 -12.002094102683 22.211893302432 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.170043 0.917461 0.917461 -2.004966 + 1 0 1 0 6.079089 -30.467469 -30.467469 67.014026 + 1 0 0 1 3.294034 -16.607301 -16.607301 36.508636 + + 2 2 0 0 -3.230394 -4.316667 -4.316667 5.402940 + 2 1 1 0 -1.045047 5.597426 5.597426 -12.239900 + 2 1 0 1 -0.557227 3.050973 3.050973 -6.659173 + 2 0 2 0 33.692080 -189.807215 -189.807215 413.306509 + 2 0 1 1 20.032792 -101.209325 -101.209325 222.451442 + 2 0 0 2 7.597983 -59.319786 -59.319786 126.237555 + + + Parallel integral file used 1 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + QM/MM of Lys monomer + + + + charge = 1.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 N -0.186598 6.096512 3.327529 -0.008073 0.011086 0.018726 + 2 H 0.191366 5.244536 5.018145 -0.001732 0.005582 -0.013080 + 3 H 0.798935 7.758733 3.191378 -0.005237 -0.010283 -0.000214 + 4 H -2.081027 6.438344 3.148053 0.012817 -0.002507 -0.000208 + 5 H_L 0.391943 4.896831 1.858354 0.002225 -0.003878 -0.005225 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in mm_print_system + out mm_print_system + inqmmm_cons_fixed + in mm_set_solute_force_gen + out mm_set_solute_force_gen + in mm_set_solvent_force + out mm_set_solvent_force + outqmmm_cons_fixed +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.403076276 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403076276 (-.105828E+04 kjoule/mol) + classical energy 0.056764650 (0.149036E+03 kjoule/mol) + total qmmm energy -0.346311627 (-.909241E+03 kjoule/mol) +------------------------------------------------------------------------ + +@ 40 -0.34631163 -2.3D-05 0.00199 0.00000 0.00587 + in qmmm_main + inqmmm_bq_data_reload + outqmmm_bq_data_reload + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 5 5 + i_ig 19 20 + 21 22 16 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 5 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 5.0 434 + H 0.35 45 6.0 434 + H_L 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 156.7 + Time prior to 1st pass: 156.7 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47641080 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.4030967816 -7.27D+01 1.22D-04 9.88D-06 157.2 + d= 0,ls=0.0,diis 2 -56.4030983605 -1.58D-06 3.43D-05 1.41D-06 157.4 + d= 0,ls=0.0,diis 3 -56.4030984425 -8.19D-08 1.69D-05 6.32D-07 157.6 + d= 0,ls=0.0,diis 4 -56.4030985014 -5.90D-08 4.08D-06 4.47D-08 157.7 + + + Total DFT energy = -56.403098501419 + One electron energy = -104.734650387701 + Coulomb energy = 39.655906298626 + Exchange-Corr. energy = -7.599405659917 + Nuclear repulsion energy = 16.275051247573 + + Numeric. integr. density = 9.999999785266 + + Total iterative time = 1.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.424161D+01 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.989768 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.158028D+00 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.458772 1 N s 2 -0.433258 1 N s + 1 0.208364 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.739927D-01 + MO Center= -2.5D-01, 3.2D+00, 1.9D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 -0.411367 1 N px 5 -0.290214 1 N pz + 7 -0.240665 1 N px 20 0.235542 4 H s + 16 -0.209249 2 H s 9 -0.169948 1 N pz + 4 0.166889 1 N py + + Vector 4 Occ=2.000000D+00 E=-7.724372D-01 + MO Center= -1.1D-02, 3.4D+00, 1.8D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.381669 1 N py 3 0.303123 1 N px + 18 0.254707 3 H s 8 0.223441 1 N py + 5 -0.209856 1 N pz 7 0.177399 1 N px + 16 -0.151173 2 H s + + Vector 5 Occ=2.000000D+00 E=-7.650719D-01 + MO Center= -2.4D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.390290 1 N pz 4 0.327854 1 N py + 22 -0.272213 5 H s 9 0.232378 1 N pz + 8 0.194998 1 N py + + Vector 6 Occ=0.000000D+00 E=-2.297984D-01 + MO Center= -6.4D-02, 3.2D+00, 1.7D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.660284 1 N s 23 -0.749073 5 H s + 17 -0.653894 2 H s 19 -0.649949 3 H s + 21 -0.647313 4 H s 2 0.309473 1 N s + + Vector 7 Occ=0.000000D+00 E=-1.625733D-01 + MO Center= 1.1D-01, 2.8D+00, 1.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.422373 5 H s 9 0.649171 1 N pz + 19 -0.563619 3 H s 17 -0.561266 2 H s + 8 0.528943 1 N py 21 -0.517608 4 H s + 5 0.343548 1 N pz 4 0.280094 1 N py + 22 0.249564 5 H s 7 -0.234079 1 N px + + Vector 8 Occ=0.000000D+00 E=-1.521179D-01 + MO Center= 2.8D-01, 3.6D+00, 2.1D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.391586 3 H s 17 1.053398 2 H s + 8 0.695972 1 N py 9 -0.434876 1 N pz + 7 0.368717 1 N px 4 0.355836 1 N py + 21 0.344742 4 H s 5 -0.222124 1 N pz + 18 -0.218150 3 H s 3 0.188360 1 N px + + Vector 9 Occ=0.000000D+00 E=-1.510652D-01 + MO Center= -7.1D-01, 3.2D+00, 2.0D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.430730 4 H s 17 0.990422 2 H s + 7 -0.786934 1 N px 9 -0.414115 1 N pz + 3 -0.400892 1 N px 19 0.396492 3 H s + 20 -0.221811 4 H s 5 -0.211032 1 N pz + 8 0.159243 1 N py 16 0.153935 2 H s + + Vector 10 Occ=0.000000D+00 E= 2.982793D-01 + MO Center= -1.5D-01, 3.1D+00, 1.8D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.904071 1 N px 8 0.881464 1 N py + 18 -0.667605 3 H s 20 0.380886 4 H s + 3 -0.353935 1 N px 4 -0.347146 1 N py + 9 -0.346040 1 N pz 16 0.284412 2 H s + 11 -0.224516 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 3.001493D-01 + MO Center= 1.3D-02, 3.3D+00, 1.7D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.943275 1 N px 8 -0.746564 1 N py + 20 0.596072 4 H s 9 0.540691 1 N pz + 16 -0.520347 2 H s 3 -0.368279 1 N px + 4 0.296270 1 N py 5 -0.203776 1 N pz + 22 -0.184730 5 H s 10 0.166469 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 3.007089D-01 + MO Center= -1.6D-01, 3.3D+00, 1.8D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.108910 1 N pz 22 0.680914 5 H s + 8 0.569032 1 N py 5 -0.456572 1 N pz + 16 -0.398946 2 H s 14 0.278631 1 N dyz + 4 -0.241810 1 N py 18 -0.211819 3 H s + + Vector 13 Occ=0.000000D+00 E= 5.166225D-01 + MO Center= 1.3D-01, 2.8D+00, 1.2D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.805421 5 H s 9 1.009233 1 N pz + 8 0.827454 1 N py 22 -0.735036 5 H s + 5 -0.630597 1 N pz 4 -0.516185 1 N py + 19 -0.475645 3 H s 17 -0.471899 2 H s + 21 -0.444248 4 H s 7 -0.376749 1 N px + + Vector 14 Occ=0.000000D+00 E= 5.308813D-01 + MO Center= 2.0D-01, 3.5D+00, 2.0D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.512643 3 H s 17 1.314688 2 H s + 8 1.090974 1 N py 9 -0.734614 1 N pz + 4 -0.687688 1 N py 18 0.565368 3 H s + 16 -0.497815 2 H s 5 0.463015 1 N pz + 7 0.427843 1 N px 3 -0.269667 1 N px + + Vector 15 Occ=0.000000D+00 E= 5.319385D-01 + MO Center= -5.4D-01, 3.3D+00, 1.9D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.625845 4 H s 7 -1.256533 1 N px + 17 0.998892 2 H s 3 0.792709 1 N px + 19 0.645424 3 H s 20 0.606624 4 H s + 9 -0.566979 1 N pz 16 -0.382743 2 H s + 5 0.357604 1 N pz 18 -0.248502 3 H s + + + center of mass + -------------- + x = 0.03403014 y = 5.64074972 z = 2.76814505 + + moments of inertia (a.u.) + ------------------ + 34.626354472446 4.735231547020 5.758829231731 + 4.735231547020 27.097043022312 -11.995492426630 + 5.758829231731 -11.995492426630 22.197871482730 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.169593 0.917657 0.917657 -2.004907 + 1 0 1 0 6.077454 -30.467911 -30.467911 67.013275 + 1 0 0 1 3.296300 -16.609256 -16.609256 36.514812 + + 2 2 0 0 -3.233992 -4.315391 -4.315391 5.396791 + 2 1 1 0 -1.043982 5.599847 5.599847 -12.243676 + 2 1 0 1 -0.554776 3.051184 3.051184 -6.657145 + 2 0 2 0 33.670471 -189.812262 -189.812262 413.294995 + 2 0 1 1 20.038122 -101.220934 -101.220934 222.479991 + 2 0 0 2 7.618900 -59.336904 -59.336904 126.292707 + + + Parallel integral file used 1 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + QM/MM of Lys monomer + + + + charge = 1.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 N -0.186721 6.096904 3.327591 -0.008628 0.013035 0.016615 + 2 H 0.192576 5.242357 5.022480 -0.001286 0.004571 -0.011056 + 3 H 0.797722 7.757186 3.191901 -0.005752 -0.011134 -0.000161 + 4 H -2.079868 6.438216 3.148875 0.013443 -0.002606 -0.000164 + 5 H_L 0.391712 4.897187 1.858419 0.002223 -0.003866 -0.005235 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in mm_print_system + out mm_print_system + inqmmm_cons_fixed + in mm_set_solute_force_gen + out mm_set_solute_force_gen + in mm_set_solvent_force + out mm_set_solvent_force + outqmmm_cons_fixed +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.403098501 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403098501 (-.105834E+04 kjoule/mol) + classical energy 0.056772495 (0.149056E+03 kjoule/mol) + total qmmm energy -0.346326006 (-.909279E+03 kjoule/mol) +------------------------------------------------------------------------ + +@ 41 -0.34632601 -1.4D-05 0.00202 0.00000 0.00500 + in qmmm_main + inqmmm_bq_data_reload + outqmmm_bq_data_reload + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 5 5 + i_ig 19 20 + 21 22 16 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 5 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 5.0 434 + H 0.35 45 6.0 434 + H_L 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 158.4 + Time prior to 1st pass: 158.4 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47641171 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.4030559510 -7.27D+01 1.84D-04 2.22D-05 159.0 + d= 0,ls=0.0,diis 2 -56.4030594970 -3.55D-06 5.09D-05 3.13D-06 159.2 + d= 0,ls=0.0,diis 3 -56.4030596834 -1.86D-07 2.50D-05 1.36D-06 159.3 + d= 0,ls=0.0,diis 4 -56.4030598097 -1.26D-07 6.17D-06 1.03D-07 159.5 + + + Total DFT energy = -56.403059809679 + One electron energy = -104.743280863513 + Coulomb energy = 39.660590751444 + Exchange-Corr. energy = -7.599966341725 + Nuclear repulsion energy = 16.279596644116 + + Numeric. integr. density = 10.000000295962 + + Total iterative time = 1.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.424158D+01 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 -0.989767 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.158196D+00 + MO Center= -9.8D-02, 3.2D+00, 1.8D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.458627 1 N s 2 0.433275 1 N s + 1 -0.208367 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.744792D-01 + MO Center= -2.0D-01, 3.2D+00, 1.9D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.342714 1 N pz 3 -0.328312 1 N px + 16 -0.240604 2 H s 4 0.237166 1 N py + 20 0.202525 4 H s 9 -0.200225 1 N pz + 7 -0.192019 1 N px + + Vector 4 Occ=2.000000D+00 E=-7.722847D-01 + MO Center= -6.8D-02, 3.4D+00, 1.8D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 -0.390926 1 N px 4 -0.326356 1 N py + 18 -0.251095 3 H s 7 -0.229191 1 N px + 8 -0.191101 1 N py 20 0.160732 4 H s + + Vector 5 Occ=2.000000D+00 E=-7.651218D-01 + MO Center= -2.5D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.375773 1 N pz 4 -0.343849 1 N py + 22 0.271881 5 H s 9 -0.223647 1 N pz + 8 -0.204613 1 N py + + Vector 6 Occ=0.000000D+00 E=-2.297283D-01 + MO Center= -6.6D-02, 3.2D+00, 1.7D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.660708 1 N s 23 -0.750496 5 H s + 19 -0.656797 3 H s 21 -0.651884 4 H s + 17 -0.641451 2 H s 2 0.309401 1 N s + + Vector 7 Occ=0.000000D+00 E=-1.626052D-01 + MO Center= 1.0D-01, 2.9D+00, 1.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.419499 5 H s 19 -0.620484 3 H s + 9 0.611979 1 N pz 8 0.568800 1 N py + 21 -0.545879 4 H s 17 -0.475248 2 H s + 5 0.323877 1 N pz 4 0.301170 1 N py + 22 0.249194 5 H s 7 -0.240497 1 N px + + Vector 8 Occ=0.000000D+00 E=-1.525224D-01 + MO Center= -1.1D-01, 3.8D+00, 1.7D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.378642 3 H s 21 1.030452 4 H s + 7 0.718515 1 N px 8 0.506207 1 N py + 17 0.435724 2 H s 3 0.367636 1 N px + 4 0.259116 1 N py 18 -0.217760 3 H s + 9 -0.187559 1 N pz 20 0.161921 4 H s + + Vector 9 Occ=0.000000D+00 E=-1.503167D-01 + MO Center= -3.0D-01, 3.0D+00, 2.4D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.430785 2 H s 21 -1.027825 4 H s + 9 -0.613679 1 N pz 7 -0.483372 1 N px + 8 0.457377 1 N py 19 -0.314792 3 H s + 5 -0.311825 1 N pz 3 -0.245665 1 N px + 4 0.232406 1 N py 16 0.219886 2 H s + + Vector 10 Occ=0.000000D+00 E= 2.983845D-01 + MO Center= -1.8D-01, 3.1D+00, 1.7D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.926303 1 N py 7 -0.682387 1 N px + 18 0.636674 3 H s 9 0.623858 1 N pz + 16 -0.448137 2 H s 4 0.362785 1 N py + 3 0.270402 1 N px 20 -0.251788 4 H s + 5 -0.244251 1 N pz 11 0.205618 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 2.997873D-01 + MO Center= 2.0D-02, 3.2D+00, 1.7D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.026971 1 N px 9 -0.804583 1 N pz + 20 -0.595344 4 H s 16 0.536590 2 H s + 3 0.398257 1 N px 5 0.313616 1 N pz + 8 0.229813 1 N py 10 -0.153590 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 3.006426D-01 + MO Center= -1.4D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.862879 1 N py 9 -0.786428 1 N pz + 22 -0.698291 5 H s 7 0.445409 1 N px + 4 0.357955 1 N py 5 0.330861 1 N pz + 20 0.304089 4 H s 18 0.276451 3 H s + 14 -0.229291 1 N dyz 3 -0.182799 1 N px + + Vector 13 Occ=0.000000D+00 E= 5.165827D-01 + MO Center= 1.2D-01, 2.8D+00, 1.2D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.804927 5 H s 9 0.978115 1 N pz + 8 0.861143 1 N py 22 -0.735043 5 H s + 5 -0.610901 1 N pz 4 -0.537389 1 N py + 19 -0.509661 3 H s 21 -0.462376 4 H s + 17 -0.417473 2 H s 7 -0.383169 1 N px + + Vector 14 Occ=0.000000D+00 E= 5.303539D-01 + MO Center= -7.6D-02, 3.7D+00, 1.7D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.597851 3 H s 21 1.146600 4 H s + 7 1.106878 1 N px 8 0.789475 1 N py + 3 -0.697496 1 N px 18 0.608980 3 H s + 4 -0.497472 1 N py 17 0.431267 2 H s + 20 -0.422974 4 H s 9 -0.250024 1 N pz + + Vector 15 Occ=0.000000D+00 E= 5.328831D-01 + MO Center= -2.8D-01, 3.1D+00, 2.2D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.569855 2 H s 21 -1.188082 4 H s + 9 -0.916568 1 N pz 8 0.731799 1 N py + 7 -0.731510 1 N px 5 0.578654 1 N pz + 16 -0.577814 2 H s 4 -0.461984 1 N py + 3 0.461619 1 N px 20 0.461477 4 H s + + + center of mass + -------------- + x = 0.03391872 y = 5.64089465 z = 2.76855227 + + moments of inertia (a.u.) + ------------------ + 34.610227810105 4.727247957438 5.762352909383 + 4.727247957438 27.087151960557 -12.005811845523 + 5.762352909383 -12.005811845523 22.207938598231 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.170409 0.917951 0.917951 -2.006311 + 1 0 1 0 6.080204 -30.468612 -30.468612 67.017428 + 1 0 0 1 3.293882 -16.611423 -16.611423 36.516727 + + 2 2 0 0 -3.228492 -4.317567 -4.317567 5.406643 + 2 1 1 0 -1.046571 5.600083 5.600083 -12.246738 + 2 1 0 1 -0.559107 3.053760 3.053760 -6.666626 + 2 0 2 0 33.706421 -189.821306 -189.821306 413.349033 + 2 0 1 1 20.037102 -101.239135 -101.239135 222.515372 + 2 0 0 2 7.594051 -59.345181 -59.345181 126.284413 + + + Parallel integral file used 1 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + QM/MM of Lys monomer + + + + charge = 1.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 N -0.186650 6.096586 3.328521 -0.007769 0.010119 0.019816 + 2 H 0.191476 5.245503 5.016625 -0.001963 0.006097 -0.014099 + 3 H 0.799140 7.759910 3.192165 -0.004985 -0.009874 -0.000243 + 4 H -2.081877 6.438522 3.149556 0.012485 -0.002450 -0.000237 + 5 H_L 0.391502 4.897390 1.858730 0.002232 -0.003892 -0.005237 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in mm_print_system + out mm_print_system + inqmmm_cons_fixed + in mm_set_solute_force_gen + out mm_set_solute_force_gen + in mm_set_solvent_force + out mm_set_solvent_force + outqmmm_cons_fixed +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.403059810 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403059810 (-.105823E+04 kjoule/mol) + classical energy 0.056720283 (0.148919E+03 kjoule/mol) + total qmmm energy -0.346339527 (-.909314E+03 kjoule/mol) +------------------------------------------------------------------------ + +@ 42 -0.34633953 -1.4D-05 0.00205 0.00000 0.00674 + in qmmm_main + inqmmm_bq_data_reload + outqmmm_bq_data_reload + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 5 5 + i_ig 19 20 + 21 22 16 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 5 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 5.0 434 + H 0.35 45 6.0 434 + H_L 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 160.2 + Time prior to 1st pass: 160.2 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47641971 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.4030873174 -7.27D+01 3.76D-04 9.30D-05 160.7 + d= 0,ls=0.0,diis 2 -56.4031021876 -1.49D-05 1.05D-04 1.32D-05 160.9 + d= 0,ls=0.0,diis 3 -56.4031029620 -7.74D-07 5.17D-05 5.88D-06 161.1 + d= 0,ls=0.0,diis 4 -56.4031035095 -5.47D-07 1.26D-05 4.27D-07 161.2 + d= 0,ls=0.0,diis 5 -56.4031035528 -4.33D-08 1.13D-06 1.08D-09 161.4 + + + Total DFT energy = -56.403103552818 + One electron energy = -104.726682437673 + Coulomb energy = 39.652435324265 + Exchange-Corr. energy = -7.598980651893 + Nuclear repulsion energy = 16.270124212482 + + Numeric. integr. density = 9.999999243639 + + Total iterative time = 1.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.424165D+01 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 -0.989769 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.157846D+00 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.458923 1 N s 2 -0.433240 1 N s + 1 0.208362 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.737950D-01 + MO Center= -2.9D-01, 3.3D+00, 1.8D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 -0.494255 1 N px 7 -0.288969 1 N px + 20 0.260296 4 H s 5 -0.190411 1 N pz + + Vector 4 Occ=2.000000D+00 E=-7.722968D-01 + MO Center= 2.4D-02, 3.3D+00, 1.9D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -0.430228 1 N py 5 0.279846 1 N pz + 8 -0.252052 1 N py 18 -0.234361 3 H s + 16 0.210487 2 H s 9 0.164436 1 N pz + + Vector 5 Occ=2.000000D+00 E=-7.649767D-01 + MO Center= -2.3D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.407108 1 N pz 4 -0.308349 1 N py + 22 0.271959 5 H s 9 -0.242525 1 N pz + 8 -0.183300 1 N py + + Vector 6 Occ=0.000000D+00 E=-2.299008D-01 + MO Center= -6.1D-02, 3.2D+00, 1.7D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.659380 1 N s 23 -0.747138 5 H s + 17 -0.667394 2 H s 19 -0.642633 3 H s + 21 -0.642022 4 H s 2 0.309512 1 N s + + Vector 7 Occ=0.000000D+00 E=-1.626591D-01 + MO Center= 1.2D-01, 2.8D+00, 1.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.418923 5 H s 9 -0.693128 1 N pz + 17 0.665873 2 H s 19 0.492815 3 H s + 8 -0.476724 1 N py 21 0.470208 4 H s + 5 -0.366941 1 N pz 4 -0.252575 1 N py + 22 -0.248785 5 H s 7 0.219811 1 N px + + Vector 8 Occ=0.000000D+00 E=-1.527837D-01 + MO Center= 1.4D-01, 3.3D+00, 2.3D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.347062 2 H s 19 -1.037527 3 H s + 8 0.716792 1 N py 9 -0.530753 1 N pz + 21 -0.491144 4 H s 4 0.367360 1 N py + 5 -0.271791 1 N pz 16 0.214862 2 H s + 18 -0.161299 3 H s + + Vector 9 Occ=0.000000D+00 E=-1.506420D-01 + MO Center= -5.8D-01, 3.7D+00, 1.7D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.410974 4 H s 19 -1.058152 3 H s + 7 0.867367 1 N px 3 0.441259 1 N px + 17 -0.294838 2 H s 8 0.221053 1 N py + 20 0.218446 4 H s 18 -0.164732 3 H s + + Vector 10 Occ=0.000000D+00 E= 2.980209D-01 + MO Center= -1.2D-01, 3.1D+00, 1.8D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.992039 1 N px 8 -0.836224 1 N py + 18 0.664662 3 H s 20 -0.435043 4 H s + 3 0.385821 1 N px 4 0.329624 1 N py + 11 0.227412 1 N dxy 9 0.200341 1 N pz + 16 -0.195815 2 H s + + Vector 11 Occ=0.000000D+00 E= 3.002761D-01 + MO Center= -3.5D-02, 3.3D+00, 1.8D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.980102 1 N py 7 -0.833676 1 N px + 20 -0.543614 4 H s 22 0.495905 5 H s + 4 -0.396665 1 N py 3 0.329760 1 N px + 16 0.273081 2 H s 18 -0.242949 3 H s + 10 -0.155048 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 3.012226D-01 + MO Center= -1.4D-01, 3.3D+00, 1.7D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.258743 1 N pz 16 -0.631681 2 H s + 5 -0.511559 1 N pz 22 0.500060 5 H s + 14 0.276957 1 N dyz 7 0.231177 1 N px + 20 0.157727 4 H s + + Vector 13 Occ=0.000000D+00 E= 5.166066D-01 + MO Center= 1.3D-01, 2.8D+00, 1.2D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.801893 5 H s 9 -1.049436 1 N pz + 8 -0.783454 1 N py 22 0.732327 5 H s + 5 0.655929 1 N pz 17 0.544440 2 H s + 4 0.488524 1 N py 19 0.436296 3 H s + 21 0.417502 4 H s 7 0.363691 1 N px + + Vector 14 Occ=0.000000D+00 E= 5.295296D-01 + MO Center= 4.5D-02, 3.1D+00, 2.3D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.647260 2 H s 8 1.026758 1 N py + 19 -0.968566 3 H s 9 -0.881609 1 N pz + 16 -0.647346 2 H s 4 -0.646329 1 N py + 21 -0.606941 4 H s 5 0.554782 1 N pz + 18 0.336508 3 H s 7 -0.267957 1 N px + + Vector 15 Occ=0.000000D+00 E= 5.326771D-01 + MO Center= -3.7D-01, 3.6D+00, 1.7D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.512906 4 H s 19 -1.317604 3 H s + 7 1.302320 1 N px 3 -0.822065 1 N px + 20 -0.564904 4 H s 18 0.499852 3 H s + 8 0.448190 1 N py 4 -0.282969 1 N py + 17 -0.209703 2 H s 11 0.171847 1 N dxy + + + center of mass + -------------- + x = 0.03373465 y = 5.64123433 z = 2.76884668 + + moments of inertia (a.u.) + ------------------ + 34.650708723902 4.735750111228 5.752371035750 + 4.735750111228 27.120650706512 -11.985091592848 + 5.752371035750 -11.985091592848 22.171492743250 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.168867 0.918217 0.918217 -2.005302 + 1 0 1 0 6.075026 -30.469064 -30.469064 67.013153 + 1 0 0 1 3.300267 -16.614320 -16.614320 36.528907 + + 2 2 0 0 -3.239797 -4.313423 -4.313423 5.387048 + 2 1 1 0 -1.042111 5.605217 5.605217 -12.252544 + 2 1 0 1 -0.550922 3.052718 3.052718 -6.656358 + 2 0 2 0 33.638395 -189.825896 -189.825896 413.290188 + 2 0 1 1 20.049407 -101.252814 -101.252814 222.555034 + 2 0 0 2 7.654580 -59.377146 -59.377146 126.408872 + + + Parallel integral file used 1 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + QM/MM of Lys monomer + + + + charge = 1.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 N -0.186980 6.097608 3.328079 -0.009571 0.016044 0.013351 + 2 H 0.194766 5.238836 5.029594 -0.000594 0.003008 -0.007922 + 3 H 0.795702 7.755024 3.193164 -0.006540 -0.012434 -0.000080 + 4 H -2.078042 6.438003 3.150925 0.014485 -0.002769 -0.000095 + 5 H_L 0.391132 4.898033 1.858670 0.002220 -0.003849 -0.005254 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in mm_print_system + out mm_print_system + inqmmm_cons_fixed + in mm_set_solute_force_gen + out mm_set_solute_force_gen + in mm_set_solvent_force + out mm_set_solvent_force + outqmmm_cons_fixed +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.403103553 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403103553 (-.105835E+04 kjoule/mol) + classical energy 0.056769036 (0.149047E+03 kjoule/mol) + total qmmm energy -0.346334517 (-.909301E+03 kjoule/mol) +------------------------------------------------------------------------ + + in qmmm_main + inqmmm_bq_data_reload + outqmmm_bq_data_reload + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 5 5 + i_ig 19 20 + 21 22 16 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 5 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 5.0 434 + H 0.35 45 6.0 434 + H_L 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 162.1 + Time prior to 1st pass: 162.1 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47642589 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.4030893831 -7.27D+01 2.20D-04 3.19D-05 162.6 + d= 0,ls=0.0,diis 2 -56.4030944887 -5.11D-06 6.13D-05 4.51D-06 162.8 + d= 0,ls=0.0,diis 3 -56.4030947538 -2.65D-07 3.02D-05 2.00D-06 163.0 + d= 0,ls=0.0,diis 4 -56.4030949396 -1.86D-07 7.38D-06 1.46D-07 163.1 + + + Total DFT energy = -56.403094939563 + One electron energy = -104.736651192004 + Coulomb energy = 39.657546613480 + Exchange-Corr. energy = -7.599594274573 + Nuclear repulsion energy = 16.275603913534 + + Numeric. integr. density = 9.999999622413 + + Total iterative time = 1.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.424161D+01 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.989768 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.158047D+00 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.458755 1 N s 2 -0.433260 1 N s + 1 0.208365 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.740509D-01 + MO Center= -2.4D-01, 3.2D+00, 1.9D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 -0.397244 1 N px 5 -0.300715 1 N pz + 7 -0.232405 1 N px 20 0.230226 4 H s + 16 -0.216032 2 H s 4 0.181880 1 N py + 9 -0.176036 1 N pz + + Vector 4 Occ=2.000000D+00 E=-7.724184D-01 + MO Center= -2.1D-02, 3.4D+00, 1.8D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.372439 1 N py 3 0.321347 1 N px + 18 0.255012 3 H s 8 0.218038 1 N py + 5 -0.199046 1 N pz 7 0.188128 1 N px + + Vector 5 Occ=2.000000D+00 E=-7.650767D-01 + MO Center= -2.4D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.388042 1 N pz 4 -0.330477 1 N py + 22 0.272190 5 H s 9 -0.231026 1 N pz + 8 -0.196575 1 N py + + Vector 6 Occ=0.000000D+00 E=-2.297886D-01 + MO Center= -6.4D-02, 3.2D+00, 1.7D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.660348 1 N s 23 -0.749329 5 H s + 17 -0.652029 2 H s 19 -0.651010 3 H s + 21 -0.647926 4 H s 2 0.309464 1 N s + + Vector 7 Occ=0.000000D+00 E=-1.625755D-01 + MO Center= 1.1D-01, 2.8D+00, 1.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.422175 5 H s 9 -0.643446 1 N pz + 19 0.573267 3 H s 17 0.547538 2 H s + 8 -0.535481 1 N py 21 0.522276 4 H s + 5 -0.340519 1 N pz 4 -0.283550 1 N py + 22 -0.249562 5 H s 7 0.234957 1 N px + + Vector 8 Occ=0.000000D+00 E=-1.521253D-01 + MO Center= 2.3D-01, 3.7D+00, 2.0D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.424665 3 H s 17 0.925394 2 H s + 8 0.666032 1 N py 21 0.528026 4 H s + 7 0.466995 1 N px 9 -0.384168 1 N pz + 4 0.340529 1 N py 3 0.238604 1 N px + 18 -0.223619 3 H s 5 -0.196199 1 N pz + + Vector 9 Occ=0.000000D+00 E=-1.510160D-01 + MO Center= -6.5D-01, 3.2D+00, 2.1D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.371047 4 H s 17 -1.121593 2 H s + 7 0.732390 1 N px 9 0.470155 1 N pz + 3 0.373054 1 N px 8 -0.243048 1 N py + 5 0.239518 1 N pz 19 -0.220879 3 H s + 20 0.212498 4 H s 16 -0.174184 2 H s + + Vector 10 Occ=0.000000D+00 E= 2.983123D-01 + MO Center= -1.5D-01, 3.1D+00, 1.8D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.888583 1 N py 7 -0.883925 1 N px + 18 0.666483 3 H s 9 0.376877 1 N pz + 20 -0.368889 4 H s 4 0.349819 1 N py + 3 0.346486 1 N px 16 -0.302634 2 H s + 11 0.223266 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 3.001015D-01 + MO Center= 1.5D-02, 3.3D+00, 1.7D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.948758 1 N px 8 0.670632 1 N py + 9 -0.630979 1 N pz 20 -0.593697 4 H s + 16 0.547377 2 H s 3 0.369610 1 N px + 4 -0.264603 1 N py 5 0.240809 1 N pz + 10 -0.164571 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 3.006854D-01 + MO Center= -1.6D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.050474 1 N pz 22 0.695068 5 H s + 8 0.646770 1 N py 5 -0.434080 1 N pz + 16 -0.345634 2 H s 4 -0.272764 1 N py + 14 0.271257 1 N dyz 18 -0.230992 3 H s + 7 -0.207295 1 N px + + Vector 13 Occ=0.000000D+00 E= 5.166131D-01 + MO Center= 1.2D-01, 2.8D+00, 1.2D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.805529 5 H s 9 -1.004419 1 N pz + 8 -0.832837 1 N py 22 0.735192 5 H s + 5 0.627551 1 N pz 4 0.519568 1 N py + 19 0.481200 3 H s 17 0.462895 2 H s + 21 0.447004 4 H s 7 0.377535 1 N px + + Vector 14 Occ=0.000000D+00 E= 5.309053D-01 + MO Center= 1.8D-01, 3.6D+00, 1.9D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.605690 3 H s 17 1.112990 2 H s + 8 1.050912 1 N py 4 -0.662468 1 N py + 7 0.646450 1 N px 9 -0.624784 1 N pz + 18 0.603872 3 H s 21 0.494826 4 H s + 16 -0.418250 2 H s 3 -0.407499 1 N px + + Vector 15 Occ=0.000000D+00 E= 5.319825D-01 + MO Center= -5.2D-01, 3.2D+00, 2.0D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.564413 4 H s 17 1.216100 2 H s + 7 -1.159239 1 N px 3 0.731338 1 N px + 9 -0.691281 1 N pz 20 0.585205 4 H s + 16 -0.462877 2 H s 5 0.436047 1 N pz + 19 0.362275 3 H s 8 0.302527 1 N py + + + center of mass + -------------- + x = 0.03384257 y = 5.64103514 z = 2.76867403 + + moments of inertia (a.u.) + ------------------ + 34.626907134228 4.730760723055 5.758236047583 + 4.730760723055 27.100954456402 -11.997267254386 + 5.758236047583 -11.997267254386 22.192834641452 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.169775 0.918059 0.918059 -2.005894 + 1 0 1 0 6.078070 -30.468795 -30.468795 67.015660 + 1 0 0 1 3.296513 -16.612626 -16.612626 36.521764 + + 2 2 0 0 -3.233178 -4.315854 -4.315854 5.398530 + 2 1 1 0 -1.044746 5.602195 5.602195 -12.249137 + 2 1 0 1 -0.555740 3.053325 3.053325 -6.662391 + 2 0 2 0 33.678357 -189.823160 -189.823160 413.324677 + 2 0 1 1 20.042177 -101.244810 -101.244810 222.531798 + 2 0 0 2 7.618979 -59.358433 -59.358433 126.335845 + + + Parallel integral file used 1 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + QM/MM of Lys monomer + + + + charge = 1.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 N -0.186787 6.097009 3.328338 -0.008522 0.012581 0.017100 + 2 H 0.192837 5.242745 5.021989 -0.001389 0.004800 -0.011504 + 3 H 0.797718 7.757889 3.192578 -0.005625 -0.010925 -0.000173 + 4 H -2.080291 6.438308 3.150123 0.013309 -0.002582 -0.000178 + 5 H_L 0.391349 4.897656 1.858706 0.002226 -0.003874 -0.005244 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in mm_print_system + out mm_print_system + inqmmm_cons_fixed + in mm_set_solute_force_gen + out mm_set_solute_force_gen + in mm_set_solvent_force + out mm_set_solvent_force + outqmmm_cons_fixed +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.403094940 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403094940 (-.105833E+04 kjoule/mol) + classical energy 0.056741655 (0.148975E+03 kjoule/mol) + total qmmm energy -0.346353285 (-.909351E+03 kjoule/mol) +------------------------------------------------------------------------ + +@ 44 -0.34635328 -1.4D-05 0.00197 0.00000 0.00618 + in qmmm_main + inqmmm_bq_data_reload + outqmmm_bq_data_reload + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 5 5 + i_ig 19 20 + 21 22 16 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 5 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 5.0 434 + H 0.35 45 6.0 434 + H_L 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 163.8 + Time prior to 1st pass: 163.8 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47641475 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.4030786669 -7.27D+01 7.90D-05 4.07D-06 164.4 + d= 0,ls=0.0,diis 2 -56.4030793187 -6.52D-07 2.27D-05 6.04D-07 164.6 + d= 0,ls=0.0,diis 3 -56.4030793518 -3.31D-08 1.12D-05 2.89D-07 164.7 + d= 0,ls=0.0,diis 4 -56.4030793791 -2.73D-08 2.55D-06 1.71D-08 164.9 + + + Total DFT energy = -56.403079379066 + One electron energy = -104.739713550221 + Coulomb energy = 39.658685465160 + Exchange-Corr. energy = -7.599737560797 + Nuclear repulsion energy = 16.277686266792 + + Numeric. integr. density = 9.999999738878 + + Total iterative time = 1.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.424159D+01 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 -0.989767 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.158125D+00 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.458689 1 N s 2 -0.433268 1 N s + 1 0.208366 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.742509D-01 + MO Center= -2.2D-01, 3.2D+00, 1.9D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 -0.359003 1 N px 5 -0.325463 1 N pz + 16 -0.231091 2 H s 4 0.215822 1 N py + 20 0.215172 4 H s 7 -0.210016 1 N px + 9 -0.190335 1 N pz + + Vector 4 Occ=2.000000D+00 E=-7.723722D-01 + MO Center= -4.7D-02, 3.4D+00, 1.8D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 -0.363176 1 N px 4 -0.347332 1 N py + 18 -0.253851 3 H s 7 -0.212778 1 N px + 8 -0.203343 1 N py 5 0.170406 1 N pz + + Vector 5 Occ=2.000000D+00 E=-7.651023D-01 + MO Center= -2.4D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.381806 1 N pz 4 -0.337314 1 N py + 22 0.272076 5 H s 9 -0.227275 1 N pz + 8 -0.200684 1 N py + + Vector 6 Occ=0.000000D+00 E=-2.297555D-01 + MO Center= -6.5D-02, 3.2D+00, 1.7D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.660563 1 N s 23 0.750026 5 H s + 19 0.653853 3 H s 21 0.650004 4 H s + 17 0.646622 2 H s 2 -0.309434 1 N s + + Vector 7 Occ=0.000000D+00 E=-1.625854D-01 + MO Center= 1.0D-01, 2.9D+00, 1.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.421132 5 H s 9 -0.627238 1 N pz + 19 0.597476 3 H s 8 -0.552801 1 N py + 21 0.536060 4 H s 17 0.509895 2 H s + 5 -0.331940 1 N pz 4 -0.292704 1 N py + 22 -0.249446 5 H s 7 0.238540 1 N px + + Vector 8 Occ=0.000000D+00 E=-1.522632D-01 + MO Center= 1.8D-02, 3.8D+00, 1.8D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.419956 3 H s 21 -0.883045 4 H s + 7 -0.648316 1 N px 17 -0.603467 2 H s + 8 -0.568814 1 N py 3 -0.331435 1 N px + 4 -0.290935 1 N py 9 0.254542 1 N pz + 18 0.223571 3 H s + + Vector 9 Occ=0.000000D+00 E=-1.507271D-01 + MO Center= -4.4D-01, 3.0D+00, 2.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.347119 2 H s 21 -1.164626 4 H s + 7 -0.575753 1 N px 9 -0.571201 1 N pz + 8 0.400118 1 N py 3 -0.293005 1 N px + 5 -0.290655 1 N pz 16 0.208265 2 H s + 4 0.203601 1 N py 20 -0.180470 4 H s + + Vector 10 Occ=0.000000D+00 E= 2.983656D-01 + MO Center= -1.7D-01, 3.1D+00, 1.7D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.913404 1 N py 7 0.800426 1 N px + 18 -0.658803 3 H s 9 -0.486200 1 N pz + 16 0.368359 2 H s 4 -0.358879 1 N py + 20 0.319453 4 H s 3 -0.315120 1 N px + 11 -0.217391 1 N dxy 5 0.190547 1 N pz + + Vector 11 Occ=0.000000D+00 E= 2.999370D-01 + MO Center= 1.7D-02, 3.3D+00, 1.7D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.973175 1 N px 9 -0.785550 1 N pz + 20 -0.587396 4 H s 16 0.571149 2 H s + 8 0.439304 1 N py 3 0.377611 1 N px + 5 0.304786 1 N pz 4 -0.169417 1 N py + 10 -0.157777 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 3.006452D-01 + MO Center= -1.5D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.892127 1 N pz 8 -0.793290 1 N py + 22 -0.705279 5 H s 5 0.372405 1 N pz + 7 0.365747 1 N px 4 0.330664 1 N py + 18 0.262138 3 H s 20 0.251173 4 H s + 14 -0.247204 1 N dyz 16 0.219786 2 H s + + Vector 13 Occ=0.000000D+00 E= 5.165949D-01 + MO Center= 1.2D-01, 2.8D+00, 1.2D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.805501 5 H s 9 -0.990842 1 N pz + 8 -0.847326 1 N py 22 0.735339 5 H s + 5 0.618958 1 N pz 4 0.528685 1 N py + 19 0.495342 3 H s 21 0.455514 4 H s + 17 0.438906 2 H s 7 0.380930 1 N px + + Vector 14 Occ=0.000000D+00 E= 5.307231D-01 + MO Center= 7.3D-03, 3.7D+00, 1.8D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.635806 3 H s 7 -1.004993 1 N px + 21 -0.994331 4 H s 8 -0.879843 1 N py + 3 0.633458 1 N px 17 -0.627888 2 H s + 18 -0.620662 3 H s 4 0.554574 1 N py + 20 0.368072 4 H s 9 0.357103 1 N pz + + Vector 15 Occ=0.000000D+00 E= 5.323678D-01 + MO Center= -3.6D-01, 3.1D+00, 2.1D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.514247 2 H s 21 -1.311629 4 H s + 9 -0.871445 1 N pz 7 -0.866429 1 N px + 8 0.635085 1 N py 16 -0.566286 2 H s + 5 0.549922 1 N pz 3 0.546682 1 N px + 20 0.498793 4 H s 4 -0.400768 1 N py + + + center of mass + -------------- + x = 0.03375828 y = 5.64115133 z = 2.76894728 + + moments of inertia (a.u.) + ------------------ + 34.620196966420 4.726823983512 5.759581745928 + 4.726823983512 27.097895786580 -12.001734986059 + 5.759581745928 -12.001734986059 22.195476764498 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.170170 0.918278 0.918278 -2.006727 + 1 0 1 0 6.079236 -30.469249 -30.469249 67.017734 + 1 0 0 1 3.295614 -16.614187 -16.614187 36.523989 + + 2 2 0 0 -3.230757 -4.316820 -4.316820 5.402883 + 2 1 1 0 -1.046205 5.602931 5.602931 -12.252067 + 2 1 0 1 -0.557778 3.054862 3.054862 -6.667501 + 2 0 2 0 33.693542 -189.828826 -189.828826 413.351193 + 2 0 1 1 20.042547 -101.257000 -101.257000 222.556547 + 2 0 0 2 7.609244 -59.366147 -59.366147 126.341537 + + + Parallel integral file used 1 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + QM/MM of Lys monomer + + + + charge = 1.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 N -0.186768 6.096905 3.328868 -0.008115 0.011358 0.018478 + 2 H 0.192447 5.244074 5.019531 -0.001682 0.005457 -0.012814 + 3 H 0.798231 7.759041 3.192833 -0.005316 -0.010418 -0.000208 + 4 H -2.081218 6.438447 3.150657 0.012881 -0.002511 -0.000211 + 5 H_L 0.391191 4.897838 1.858888 0.002232 -0.003886 -0.005246 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in mm_print_system + out mm_print_system + inqmmm_cons_fixed + in mm_set_solute_force_gen + out mm_set_solute_force_gen + in mm_set_solvent_force + out mm_set_solvent_force + outqmmm_cons_fixed +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.403079379 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403079379 (-.105828E+04 kjoule/mol) + classical energy 0.056713884 (0.148902E+03 kjoule/mol) + total qmmm energy -0.346365495 (-.909383E+03 kjoule/mol) +------------------------------------------------------------------------ + +@ 45 -0.34636549 -1.2D-05 0.00195 0.00000 0.00353 + in qmmm_main + inqmmm_bq_data_reload + outqmmm_bq_data_reload + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 5 5 + i_ig 19 20 + 21 22 16 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 5 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 5.0 434 + H 0.35 45 6.0 434 + H_L 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 165.5 + Time prior to 1st pass: 165.5 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47641090 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.4030954251 -7.27D+01 9.00D-05 5.34D-06 166.1 + d= 0,ls=0.0,diis 2 -56.4030962742 -8.49D-07 2.60D-05 7.99D-07 166.3 + d= 0,ls=0.0,diis 3 -56.4030963193 -4.51D-08 1.28D-05 3.71D-07 166.5 + d= 0,ls=0.0,diis 4 -56.4030963542 -3.48D-08 2.97D-06 2.32D-08 166.6 + + + Total DFT energy = -56.403096354164 + One electron energy = -104.735117564925 + Coulomb energy = 39.656196869024 + Exchange-Corr. energy = -7.599439906603 + Nuclear repulsion energy = 16.275264248339 + + Numeric. integr. density = 9.999999721210 + + Total iterative time = 1.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.424161D+01 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 -0.989768 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.158036D+00 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.458766 1 N s 2 0.433259 1 N s + 1 -0.208365 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.740293D-01 + MO Center= -2.5D-01, 3.2D+00, 1.9D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 -0.403457 1 N px 5 -0.296083 1 N pz + 7 -0.236035 1 N px 20 0.232534 4 H s + 16 -0.213210 2 H s 4 0.175686 1 N py + 9 -0.173349 1 N pz + + Vector 4 Occ=2.000000D+00 E=-7.724198D-01 + MO Center= -1.7D-02, 3.4D+00, 1.8D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.376289 1 N py 3 0.313701 1 N px + 18 0.254878 3 H s 8 0.220294 1 N py + 5 -0.203939 1 N pz 7 0.183628 1 N px + + Vector 5 Occ=2.000000D+00 E=-7.650706D-01 + MO Center= -2.4D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.389042 1 N pz 4 -0.329465 1 N py + 22 0.272196 5 H s 9 -0.231630 1 N pz + 8 -0.195968 1 N py + + Vector 6 Occ=0.000000D+00 E=-2.297955D-01 + MO Center= -6.4D-02, 3.2D+00, 1.7D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.660293 1 N s 23 0.749283 5 H s + 17 0.652725 2 H s 19 0.650652 3 H s + 21 0.647573 4 H s 2 -0.309468 1 N s + + Vector 7 Occ=0.000000D+00 E=-1.625814D-01 + MO Center= 1.1D-01, 2.8D+00, 1.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.422156 5 H s 9 -0.645877 1 N pz + 19 0.570284 3 H s 17 0.552843 2 H s + 8 -0.532960 1 N py 21 0.519817 4 H s + 5 -0.341814 1 N pz 4 -0.282224 1 N py + 22 -0.249565 5 H s 7 0.233966 1 N px + + Vector 8 Occ=0.000000D+00 E=-1.521277D-01 + MO Center= 2.5D-01, 3.7D+00, 2.0D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.413961 3 H s 17 0.977775 2 H s + 8 0.678848 1 N py 21 0.457674 4 H s + 7 0.429292 1 N px 9 -0.405185 1 N pz + 4 0.347088 1 N py 18 -0.221855 3 H s + 3 0.219333 1 N px 5 -0.206949 1 N pz + + Vector 9 Occ=0.000000D+00 E=-1.510324D-01 + MO Center= -6.8D-01, 3.2D+00, 2.1D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.397507 4 H s 17 -1.071944 2 H s + 7 0.755521 1 N px 9 0.448360 1 N pz + 3 0.384854 1 N px 19 -0.289660 3 H s + 5 0.228439 1 N pz 20 0.216602 4 H s + 8 -0.211035 1 N py 16 -0.166537 2 H s + + Vector 10 Occ=0.000000D+00 E= 2.983024D-01 + MO Center= -1.5D-01, 3.1D+00, 1.8D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.893242 1 N px 8 0.884964 1 N py + 18 -0.666879 3 H s 20 0.374632 4 H s + 9 -0.363625 1 N pz 3 -0.349955 1 N px + 4 -0.348479 1 N py 16 0.294498 2 H s + 11 -0.223784 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 3.001197D-01 + MO Center= 1.4D-02, 3.3D+00, 1.7D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.945936 1 N px 8 0.702325 1 N py + 9 -0.597557 1 N pz 20 -0.594340 4 H s + 16 0.538354 2 H s 3 0.368787 1 N px + 4 -0.277766 1 N py 5 0.227089 1 N pz + 10 -0.165323 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 3.007006D-01 + MO Center= -1.6D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.074027 1 N pz 22 0.690379 5 H s + 8 0.617500 1 N py 5 -0.443192 1 N pz + 16 -0.366287 2 H s 14 0.274353 1 N dyz + 4 -0.261134 1 N py 18 -0.223964 3 H s + 7 -0.179571 1 N px + + Vector 13 Occ=0.000000D+00 E= 5.166053D-01 + MO Center= 1.2D-01, 2.8D+00, 1.2D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.805500 5 H s 9 1.006646 1 N pz + 8 0.830585 1 N py 22 -0.735181 5 H s + 5 -0.628952 1 N pz 4 -0.518147 1 N py + 19 -0.479387 3 H s 17 -0.466306 2 H s + 21 -0.445428 4 H s 7 -0.376545 1 N px + + Vector 14 Occ=0.000000D+00 E= 5.308916D-01 + MO Center= 1.9D-01, 3.5D+00, 2.0D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.575852 3 H s 17 -1.195532 2 H s + 8 -1.070581 1 N py 4 0.674854 1 N py + 9 0.670057 1 N pz 18 -0.591459 3 H s + 7 -0.563623 1 N px 16 0.450568 2 H s + 5 -0.422349 1 N pz 21 -0.385896 4 H s + + Vector 15 Occ=0.000000D+00 E= 5.319658D-01 + MO Center= -5.3D-01, 3.2D+00, 1.9D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.594013 4 H s 7 -1.201891 1 N px + 17 1.136613 2 H s 3 0.758247 1 N px + 9 -0.644772 1 N pz 20 0.595412 4 H s + 19 0.474000 3 H s 16 -0.433873 2 H s + 5 0.406694 1 N pz 8 0.229586 1 N py + + + center of mass + -------------- + x = 0.03363991 y = 5.64133996 z = 2.76921429 + + moments of inertia (a.u.) + ------------------ + 34.631293618325 4.727305304472 5.756781089405 + 4.727305304472 27.108214755099 -11.996822433980 + 5.756781089405 -11.996822433980 22.184038689205 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.169788 0.918509 0.918509 -2.006807 + 1 0 1 0 6.078083 -30.469663 -30.469663 67.017409 + 1 0 0 1 3.297402 -16.616159 -16.616159 36.529721 + + 2 2 0 0 -3.233529 -4.315885 -4.315885 5.398240 + 2 1 1 0 -1.044993 5.605183 5.605183 -12.255358 + 2 1 0 1 -0.555834 3.055412 3.055412 -6.666659 + 2 0 2 0 33.678390 -189.833735 -189.833735 413.345860 + 2 0 1 1 20.047360 -101.269084 -101.269084 222.585528 + 2 0 0 2 7.625442 -59.382314 -59.382314 126.390070 + + + Parallel integral file used 1 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + QM/MM of Lys monomer + + + + charge = 1.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 N -0.186888 6.097203 3.329020 -0.008599 0.012748 0.016919 + 2 H 0.193413 5.242430 5.022794 -0.001352 0.004710 -0.011318 + 3 H 0.797353 7.758056 3.193343 -0.005662 -0.010989 -0.000170 + 4 H -2.080317 6.438324 3.151471 0.013384 -0.002592 -0.000176 + 5 H_L 0.390961 4.898177 1.858972 0.002229 -0.003877 -0.005254 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in mm_print_system + out mm_print_system + inqmmm_cons_fixed + in mm_set_solute_force_gen + out mm_set_solute_force_gen + in mm_set_solvent_force + out mm_set_solvent_force + outqmmm_cons_fixed +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.403096354 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403096354 (-.105833E+04 kjoule/mol) + classical energy 0.056717101 (0.148911E+03 kjoule/mol) + total qmmm energy -0.346379253 (-.909419E+03 kjoule/mol) +------------------------------------------------------------------------ + +@ 46 -0.34637925 -1.4D-05 0.00197 0.00000 0.00420 + in qmmm_main + inqmmm_bq_data_reload + outqmmm_bq_data_reload + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 5 5 + i_ig 19 20 + 21 22 16 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 5 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 5.0 434 + H 0.35 45 6.0 434 + H_L 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 167.3 + Time prior to 1st pass: 167.3 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47642032 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.4030627997 -7.27D+01 1.45D-04 1.39D-05 167.9 + d= 0,ls=0.0,diis 2 -56.4030650121 -2.21D-06 4.13D-05 2.03D-06 168.1 + d= 0,ls=0.0,diis 3 -56.4030651296 -1.18D-07 2.03D-05 9.20D-07 168.2 + d= 0,ls=0.0,diis 4 -56.4030652157 -8.61D-08 4.82D-06 6.20D-08 168.4 + + + Total DFT energy = -56.403065215716 + One electron energy = -104.742221049396 + Coulomb energy = 39.660004749990 + Exchange-Corr. energy = -7.599896350859 + Nuclear repulsion energy = 16.279047434548 + + Numeric. integr. density = 10.000000033500 + + Total iterative time = 1.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.424158D+01 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.989767 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.158175D+00 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.458645 1 N s 2 -0.433273 1 N s + 1 0.208367 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.744082D-01 + MO Center= -2.0D-01, 3.2D+00, 1.9D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.338698 1 N pz 3 0.335305 1 N px + 16 0.238648 2 H s 4 -0.233048 1 N py + 20 -0.205362 4 H s 9 0.197935 1 N pz + 7 0.196130 1 N px + + Vector 4 Occ=2.000000D+00 E=-7.723182D-01 + MO Center= -6.4D-02, 3.4D+00, 1.8D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 -0.384916 1 N px 4 -0.331513 1 N py + 18 -0.251928 3 H s 7 -0.225623 1 N px + 8 -0.194098 1 N py 20 0.157154 4 H s + 5 0.153241 1 N pz + + Vector 5 Occ=2.000000D+00 E=-7.651133D-01 + MO Center= -2.5D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.377650 1 N pz 4 0.341735 1 N py + 22 -0.271949 5 H s 9 0.224779 1 N pz + 8 0.203345 1 N py + + Vector 6 Occ=0.000000D+00 E=-2.297367D-01 + MO Center= -6.6D-02, 3.2D+00, 1.7D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.660653 1 N s 23 -0.750488 5 H s + 19 -0.655715 3 H s 21 -0.651514 4 H s + 17 -0.642858 2 H s 2 0.309409 1 N s + + Vector 7 Occ=0.000000D+00 E=-1.626053D-01 + MO Center= 9.9D-02, 2.9D+00, 1.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.419928 5 H s 9 0.616566 1 N pz + 19 -0.612589 3 H s 8 0.563638 1 N py + 21 -0.545000 4 H s 17 -0.485013 2 H s + 5 0.326308 1 N pz 4 0.298444 1 N py + 22 0.249286 5 H s 7 -0.240868 1 N px + + Vector 8 Occ=0.000000D+00 E=-1.524321D-01 + MO Center= -8.9D-02, 3.8D+00, 1.7D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.389012 3 H s 21 1.006153 4 H s + 7 0.707207 1 N px 8 0.518596 1 N py + 17 0.462048 2 H s 3 0.361745 1 N px + 4 0.265386 1 N py 18 -0.219143 3 H s + 9 -0.197375 1 N pz 20 0.158102 4 H s + + Vector 9 Occ=0.000000D+00 E=-1.504443D-01 + MO Center= -3.3D-01, 3.0D+00, 2.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.416874 2 H s 21 1.052705 4 H s + 9 0.605502 1 N pz 7 0.499826 1 N px + 8 -0.449987 1 N py 5 0.307803 1 N pz + 19 0.290442 3 H s 3 0.254134 1 N px + 4 -0.228752 1 N py 16 -0.218133 2 H s + + Vector 10 Occ=0.000000D+00 E= 2.983733D-01 + MO Center= -1.8D-01, 3.1D+00, 1.7D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.927898 1 N py 7 -0.717610 1 N px + 18 0.645752 3 H s 9 0.579893 1 N pz + 16 -0.424035 2 H s 4 0.363813 1 N py + 3 0.283721 1 N px 20 -0.271811 4 H s + 5 -0.227009 1 N pz 11 0.210041 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 2.998322D-01 + MO Center= 1.8D-02, 3.3D+00, 1.7D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.007392 1 N px 9 0.812805 1 N pz + 20 0.590353 4 H s 16 -0.551487 2 H s + 3 -0.390601 1 N px 5 -0.316704 1 N pz + 8 -0.283358 1 N py 10 0.154109 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 3.006477D-01 + MO Center= -1.4D-01, 3.3D+00, 1.9D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.845371 1 N py 9 -0.810185 1 N pz + 22 -0.700449 5 H s 7 0.435431 1 N px + 4 0.351064 1 N py 5 0.340249 1 N pz + 20 0.296453 4 H s 18 0.270295 3 H s + 14 -0.233234 1 N dyz 3 -0.178995 1 N px + + Vector 13 Occ=0.000000D+00 E= 5.165724D-01 + MO Center= 1.2D-01, 2.8D+00, 1.2D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.805195 5 H s 9 0.982139 1 N pz + 8 0.856432 1 N py 22 -0.735260 5 H s + 5 -0.613438 1 N pz 4 -0.534414 1 N py + 19 -0.504453 3 H s 21 -0.461343 4 H s + 17 -0.423294 2 H s 7 -0.383119 1 N px + + Vector 14 Occ=0.000000D+00 E= 5.304825D-01 + MO Center= -6.7D-02, 3.7D+00, 1.7D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.603765 3 H s 21 -1.128817 4 H s + 7 -1.094100 1 N px 8 -0.803120 1 N py + 3 0.689503 1 N px 18 -0.610113 3 H s + 4 0.506121 1 N py 17 -0.457591 2 H s + 20 0.417325 4 H s 9 0.263152 1 N pz + + Vector 15 Occ=0.000000D+00 E= 5.327276D-01 + MO Center= -2.9D-01, 3.1D+00, 2.2D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.565848 2 H s 21 -1.203315 4 H s + 9 -0.910007 1 N pz 7 -0.750401 1 N px + 8 0.721443 1 N py 16 -0.578774 2 H s + 5 0.574439 1 N pz 3 0.473516 1 N px + 20 0.464807 4 H s 4 -0.455397 1 N py + + + center of mass + -------------- + x = 0.03352199 y = 5.64149284 z = 2.76961343 + + moments of inertia (a.u.) + ------------------ + 34.618153351444 4.720928452554 5.759508529231 + 4.720928452554 27.101813337785 -12.004967891222 + 5.759508529231 -12.004967891222 22.190404478413 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.170564 0.918841 0.918841 -2.008245 + 1 0 1 0 6.080214 -30.470278 -30.470278 67.020770 + 1 0 0 1 3.295576 -16.618389 -16.618389 36.532355 + + 2 2 0 0 -3.228938 -4.317713 -4.317713 5.406488 + 2 1 1 0 -1.048031 5.606103 5.606103 -12.260238 + 2 1 0 1 -0.559689 3.057865 3.057865 -6.675420 + 2 0 2 0 33.706052 -189.841447 -189.841447 413.388947 + 2 0 1 1 20.046968 -101.286855 -101.286855 222.620678 + 2 0 0 2 7.606347 -59.392257 -59.392257 126.390861 + + + Parallel integral file used 1 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + QM/MM of Lys monomer + + + + charge = 1.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 N -0.186832 6.096973 3.329863 -0.007794 0.010503 0.019466 + 2 H 0.192603 5.244890 5.018188 -0.001892 0.005926 -0.013737 + 3 H 0.798313 7.760072 3.193688 -0.005106 -0.010075 -0.000230 + 4 H -2.082081 6.438577 3.152188 0.012554 -0.002457 -0.000240 + 5 H_L 0.390747 4.898418 1.859252 0.002237 -0.003896 -0.005258 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in mm_print_system + out mm_print_system + inqmmm_cons_fixed + in mm_set_solute_force_gen + out mm_set_solute_force_gen + in mm_set_solvent_force + out mm_set_solvent_force + outqmmm_cons_fixed +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.403065216 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403065216 (-.105825E+04 kjoule/mol) + classical energy 0.056672008 (0.148792E+03 kjoule/mol) + total qmmm energy -0.346393208 (-.909455E+03 kjoule/mol) +------------------------------------------------------------------------ + +@ 47 -0.34639321 -1.4D-05 0.00199 0.00000 0.00528 + in qmmm_main + inqmmm_bq_data_reload + outqmmm_bq_data_reload + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 5 5 + i_ig 19 20 + 21 22 16 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 5 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 5.0 434 + H 0.35 45 6.0 434 + H_L 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 169.1 + Time prior to 1st pass: 169.1 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47640989 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.4030945632 -7.27D+01 3.18D-04 6.64D-05 169.6 + d= 0,ls=0.0,diis 2 -56.4031051297 -1.06D-05 9.06D-05 9.78D-06 169.8 + d= 0,ls=0.0,diis 3 -56.4031056877 -5.58D-07 4.46D-05 4.49D-06 170.0 + d= 0,ls=0.0,diis 4 -56.4031061083 -4.21D-07 1.05D-05 2.93D-07 170.1 + d= 0,ls=0.0,diis 5 -56.4031061382 -2.99D-08 9.55D-07 7.64D-10 170.3 + + + Total DFT energy = -56.403106138174 + One electron energy = -104.727628121831 + Coulomb energy = 39.652874349836 + Exchange-Corr. energy = -7.599033913533 + Nuclear repulsion energy = 16.270681547355 + + Numeric. integr. density = 9.999999522049 + + Total iterative time = 1.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.424165D+01 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.989769 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.157867D+00 + MO Center= -1.0D-01, 3.2D+00, 1.8D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.458907 1 N s 2 0.433243 1 N s + 1 -0.208363 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.738183D-01 + MO Center= -2.9D-01, 3.3D+00, 1.8D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 -0.483209 1 N px 7 -0.282548 1 N px + 20 0.258245 4 H s 5 -0.210756 1 N pz + 16 -0.156270 2 H s + + Vector 4 Occ=2.000000D+00 E=-7.723140D-01 + MO Center= 2.3D-02, 3.3D+00, 1.9D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -0.424010 1 N py 5 0.269785 1 N pz + 8 -0.248382 1 N py 18 -0.240645 3 H s + 16 0.200951 2 H s 3 -0.169901 1 N px + 9 0.158468 1 N pz + + Vector 5 Occ=2.000000D+00 E=-7.649867D-01 + MO Center= -2.3D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.403923 1 N pz 4 0.312700 1 N py + 22 -0.272055 5 H s 9 0.240606 1 N pz + 8 0.185911 1 N py + + Vector 6 Occ=0.000000D+00 E=-2.298868D-01 + MO Center= -6.1D-02, 3.2D+00, 1.7D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.659516 1 N s 23 -0.747566 5 H s + 17 -0.664779 2 H s 19 -0.644501 3 H s + 21 -0.642507 4 H s 2 0.309510 1 N s + + Vector 7 Occ=0.000000D+00 E=-1.626438D-01 + MO Center= 1.2D-01, 2.8D+00, 1.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.420119 5 H s 9 -0.684775 1 N pz + 17 0.644720 2 H s 19 0.510848 3 H s + 8 -0.488279 1 N py 21 0.477311 4 H s + 5 -0.362500 1 N pz 4 -0.258673 1 N py + 22 -0.249059 5 H s 7 0.220508 1 N px + + Vector 8 Occ=0.000000D+00 E=-1.526529D-01 + MO Center= 1.9D-01, 3.3D+00, 2.3D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.337677 2 H s 19 -1.097954 3 H s + 8 0.722629 1 N py 9 -0.532554 1 N pz + 21 -0.382267 4 H s 4 0.370180 1 N py + 5 -0.272591 1 N pz 16 0.212798 2 H s + 18 -0.171087 3 H s + + Vector 9 Occ=0.000000D+00 E=-1.507517D-01 + MO Center= -6.3D-01, 3.6D+00, 1.7D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.441388 4 H s 19 -0.982289 3 H s + 7 0.872616 1 N px 3 0.444089 1 N px + 17 -0.388853 2 H s 20 0.223127 4 H s + 8 0.170439 1 N py 9 0.160206 1 N pz + 18 -0.153262 3 H s + + Vector 10 Occ=0.000000D+00 E= 2.980953D-01 + MO Center= -1.2D-01, 3.1D+00, 1.8D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.989083 1 N px 8 -0.833708 1 N py + 18 0.663523 3 H s 20 -0.433670 4 H s + 3 0.385125 1 N px 4 0.328734 1 N py + 11 0.226660 1 N dxy 9 0.219301 1 N pz + 16 -0.204523 2 H s + + Vector 11 Occ=0.000000D+00 E= 3.002705D-01 + MO Center= -2.8D-02, 3.3D+00, 1.8D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.976191 1 N py 7 0.846882 1 N px + 20 0.552625 4 H s 22 -0.461399 5 H s + 4 0.394266 1 N py 3 -0.334295 1 N px + 16 -0.314814 2 H s 18 0.239606 3 H s + 10 0.157918 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 3.011081D-01 + MO Center= -1.4D-01, 3.3D+00, 1.7D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.257586 1 N pz 16 0.608934 2 H s + 22 -0.532699 5 H s 5 0.511636 1 N pz + 14 -0.281415 1 N dyz 7 -0.190300 1 N px + + Vector 13 Occ=0.000000D+00 E= 5.165969D-01 + MO Center= 1.3D-01, 2.8D+00, 1.2D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.802975 5 H s 9 1.041639 1 N pz + 8 0.793085 1 N py 22 -0.733165 5 H s + 5 -0.651016 1 N pz 17 -0.528897 2 H s + 4 -0.494570 1 N py 19 -0.446420 3 H s + 21 -0.421088 4 H s 7 -0.364248 1 N px + + Vector 14 Occ=0.000000D+00 E= 5.298140D-01 + MO Center= 7.3D-02, 3.2D+00, 2.3D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.633211 2 H s 8 1.043982 1 N py + 19 -1.040769 3 H s 9 -0.882005 1 N pz + 4 -0.657374 1 N py 16 -0.637651 2 H s + 5 0.555228 1 N pz 21 -0.529607 4 H s + 18 0.368146 3 H s 7 -0.196558 1 N px + + Vector 15 Occ=0.000000D+00 E= 5.324964D-01 + MO Center= -4.0D-01, 3.6D+00, 1.7D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.541770 4 H s 7 1.314792 1 N px + 19 -1.264908 3 H s 3 -0.829839 1 N px + 20 -0.573706 4 H s 18 0.482218 3 H s + 8 0.392900 1 N py 17 -0.298175 2 H s + 4 -0.248052 1 N py 9 0.169061 1 N pz + + + center of mass + -------------- + x = 0.03333124 y = 5.64180856 z = 2.76993063 + + moments of inertia (a.u.) + ------------------ + 34.654152821327 4.726663698543 5.751060722832 + 4.726663698543 27.130548136321 -11.987238053832 + 5.751060722832 -11.987238053832 22.158841680444 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.169037 0.919152 0.919152 -2.007342 + 1 0 1 0 6.075972 -30.470699 -30.470699 67.017370 + 1 0 0 1 3.301083 -16.621309 -16.621309 36.543700 + + 2 2 0 0 -3.238991 -4.314074 -4.314074 5.389156 + 2 1 1 0 -1.042517 5.610729 5.610729 -12.263976 + 2 1 0 1 -0.552104 3.057388 3.057388 -6.666880 + 2 0 2 0 33.650691 -189.846184 -189.846184 413.343059 + 2 0 1 1 20.058400 -101.301369 -101.301369 222.661139 + 2 0 0 2 7.658232 -59.422480 -59.422480 126.503191 + + + Parallel integral file used 1 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + QM/MM of Lys monomer + + + + charge = 1.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 N -0.187171 6.097822 3.329580 -0.009590 0.015375 0.013978 + 2 H 0.195456 5.239173 5.029239 -0.000728 0.003299 -0.008490 + 3 H 0.795580 7.756337 3.194618 -0.006311 -0.012058 -0.000107 + 4 H -2.078553 6.438077 3.153555 0.014404 -0.002753 -0.000108 + 5 H_L 0.390374 4.899027 1.859228 0.002225 -0.003863 -0.005272 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in mm_print_system + out mm_print_system + inqmmm_cons_fixed + in mm_set_solute_force_gen + out mm_set_solute_force_gen + in mm_set_solvent_force + out mm_set_solvent_force + outqmmm_cons_fixed +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.403106138 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403106138 (-.105836E+04 kjoule/mol) + classical energy 0.056712779 (0.148899E+03 kjoule/mol) + total qmmm energy -0.346393359 (-.909456E+03 kjoule/mol) +------------------------------------------------------------------------ + +@ 48 -0.34639336 -1.5D-07 0.00239 0.00000 0.01277 + in qmmm_main + inqmmm_bq_data_reload + outqmmm_bq_data_reload + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 5 5 + i_ig 19 20 + 21 22 16 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 5 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 5.0 434 + H 0.35 45 6.0 434 + H_L 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 171.0 + Time prior to 1st pass: 171.0 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47640968 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.4026818004 -7.27D+01 8.59D-04 4.89D-04 171.5 + d= 0,ls=0.0,diis 2 -56.4027593751 -7.76D-05 2.45D-04 7.19D-05 171.7 + d= 0,ls=0.0,diis 3 -56.4027635666 -4.19D-06 1.20D-04 3.21D-05 171.9 + d= 0,ls=0.0,diis 4 -56.4027665790 -3.01D-06 2.85D-05 2.17D-06 172.0 + d= 0,ls=0.0,diis 5 -56.4027667989 -2.20D-07 2.54D-06 5.42D-09 172.2 + + + Total DFT energy = -56.402766798940 + One electron energy = -104.765026297469 + Coulomb energy = 39.670463327627 + Exchange-Corr. energy = -7.601183959359 + Nuclear repulsion energy = 16.292980130262 + + Numeric. integr. density = 10.000000101398 + + Total iterative time = 1.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.424146D+01 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.989764 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.158705D+00 + MO Center= -9.7D-02, 3.2D+00, 1.8D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.458162 1 N s 2 -0.433326 1 N s + 1 0.208380 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.763451D-01 + MO Center= -1.2D-01, 3.2D+00, 1.9D+00, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.397164 1 N pz 4 -0.276210 1 N py + 16 0.263091 2 H s 9 0.230447 1 N pz + 3 0.219778 1 N px 8 -0.160400 1 N py + 20 -0.154129 4 H s + + Vector 4 Occ=2.000000D+00 E=-7.714739D-01 + MO Center= -1.4D-01, 3.4D+00, 1.7D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 -0.459879 1 N px 7 -0.270657 1 N px + 4 -0.251263 1 N py 18 -0.233373 3 H s + 20 0.205245 4 H s + + Vector 5 Occ=2.000000D+00 E=-7.651453D-01 + MO Center= -2.6D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.376205 1 N py 5 0.342619 1 N pz + 22 -0.269491 5 H s 8 0.224152 1 N py + 9 0.203789 1 N pz + + Vector 6 Occ=0.000000D+00 E=-2.296443D-01 + MO Center= -7.5D-02, 3.2D+00, 1.7D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.660089 1 N s 23 0.752380 5 H s + 19 0.673459 3 H s 21 0.665629 4 H s + 17 0.607796 2 H s 2 -0.309044 1 N s + + Vector 7 Occ=0.000000D+00 E=-1.630495D-01 + MO Center= 9.3D-02, 3.0D+00, 1.2D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.401410 5 H s 19 0.720237 3 H s + 8 -0.639353 1 N py 21 0.585967 4 H s + 9 -0.533756 1 N pz 4 -0.338866 1 N py + 17 0.299222 2 H s 5 -0.282829 1 N pz + 7 0.248077 1 N px 22 -0.246234 5 H s + + Vector 8 Occ=0.000000D+00 E=-1.546264D-01 + MO Center= -3.5D-01, 3.8D+00, 1.7D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.245816 3 H s 21 1.234288 4 H s + 7 0.807144 1 N px 3 0.415735 1 N px + 8 0.377160 1 N py 18 -0.200388 3 H s + 20 0.196545 4 H s 4 0.194322 1 N py + + Vector 9 Occ=0.000000D+00 E=-1.468325D-01 + MO Center= -4.7D-02, 2.9D+00, 2.5D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.585625 2 H s 9 -0.712291 1 N pz + 21 -0.702113 4 H s 19 -0.497593 3 H s + 8 0.486339 1 N py 5 -0.357767 1 N pz + 7 -0.296077 1 N px 4 0.244186 1 N py + 16 0.232593 2 H s 23 -0.212095 5 H s + + Vector 10 Occ=0.000000D+00 E= 2.970337D-01 + MO Center= -1.7D-01, 3.3D+00, 1.6D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.123213 1 N pz 8 -0.715779 1 N py + 16 -0.695499 2 H s 5 -0.433724 1 N pz + 18 0.357914 3 H s 4 0.270791 1 N py + 22 0.213387 5 H s 14 0.197667 1 N dyz + + Vector 11 Occ=0.000000D+00 E= 3.000793D-01 + MO Center= -3.7D-02, 3.1D+00, 1.8D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.135510 1 N px 20 -0.566112 4 H s + 18 0.556528 3 H s 8 -0.532011 1 N py + 3 0.446418 1 N px 9 -0.349258 1 N pz + 4 0.218991 1 N py 11 0.207892 1 N dxy + 16 0.151667 2 H s + + Vector 12 Occ=0.000000D+00 E= 3.008883D-01 + MO Center= -9.8D-02, 3.3D+00, 1.9D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.924308 1 N py 22 -0.656769 5 H s + 7 0.639258 1 N px 9 -0.556895 1 N pz + 20 0.422972 4 H s 4 0.381929 1 N py + 18 0.259820 3 H s 3 -0.258809 1 N px + 5 0.240581 1 N pz 14 -0.186178 1 N dyz + + Vector 13 Occ=0.000000D+00 E= 5.163168D-01 + MO Center= 1.2D-01, 2.8D+00, 1.2D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.793936 5 H s 8 0.929869 1 N py + 9 0.911947 1 N pz 22 -0.727711 5 H s + 19 -0.586818 3 H s 4 -0.580667 1 N py + 5 -0.568760 1 N pz 21 -0.503157 4 H s + 7 -0.394062 1 N px 17 -0.308765 2 H s + + Vector 14 Occ=0.000000D+00 E= 5.275765D-01 + MO Center= -2.0D-01, 3.7D+00, 1.7D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.499277 3 H s 21 1.324692 4 H s + 7 1.220363 1 N px 3 -0.767423 1 N px + 8 0.639237 1 N py 18 0.576429 3 H s + 20 -0.485784 4 H s 4 -0.401815 1 N py + 11 0.184088 1 N dxy 17 0.156015 2 H s + + Vector 15 Occ=0.000000D+00 E= 5.357459D-01 + MO Center= -2.2D-01, 3.2D+00, 2.0D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.496848 2 H s 21 1.053337 4 H s + 9 0.957598 1 N pz 8 -0.796558 1 N py + 19 0.749883 3 H s 5 -0.605244 1 N pz + 7 0.518522 1 N px 4 0.503255 1 N py + 16 0.485072 2 H s 20 -0.473247 4 H s + + + center of mass + -------------- + x = 0.03323798 y = 5.64182404 z = 2.77067895 + + moments of inertia (a.u.) + ------------------ + 34.567823318472 4.700367824212 5.770524319959 + 4.700367824212 27.075731900312 -12.034762524474 + 5.770524319959 -12.034762524474 22.221846187685 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.173533 0.919782 0.919782 -2.013096 + 1 0 1 0 6.087903 -30.471883 -30.471883 67.031670 + 1 0 0 1 3.288406 -16.623936 -16.623936 36.536277 + + 2 2 0 0 -3.211228 -4.324895 -4.324895 5.438562 + 2 1 1 0 -1.059916 5.607676 5.607676 -12.275267 + 2 1 0 1 -0.574094 3.065463 3.065463 -6.705019 + 2 0 2 0 33.806108 -189.861904 -189.861904 413.529915 + 2 0 1 1 20.042213 -101.333886 -101.333886 222.709984 + 2 0 0 2 7.533181 -59.411126 -59.411126 126.355433 + + + Parallel integral file used 1 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + QM/MM of Lys monomer + + + + charge = 1.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 N -0.186532 6.095978 3.332445 -0.004520 0.002007 0.029336 + 2 H 0.189200 5.254066 5.000807 -0.003995 0.010644 -0.023141 + 3 H 0.802091 7.767325 3.194462 -0.003088 -0.006757 -0.000443 + 4 H -2.088914 6.439509 3.153821 0.009337 -0.001926 -0.000487 + 5 H_L 0.390251 4.898922 1.860074 0.002266 -0.003968 -0.005265 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in mm_print_system + out mm_print_system + inqmmm_cons_fixed + in mm_set_solute_force_gen + out mm_set_solute_force_gen + in mm_set_solvent_force + out mm_set_solvent_force + outqmmm_cons_fixed +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.402766799 (-.148085E+06 kjoule/mol) + quantum energy adjusted -0.402766799 (-.105746E+04 kjoule/mol) + classical energy 0.056518522 (0.148389E+03 kjoule/mol) + total qmmm energy -0.346248277 (-.909075E+03 kjoule/mol) +------------------------------------------------------------------------ + + in qmmm_main + inqmmm_bq_data_reload + outqmmm_bq_data_reload + qmmm_energy_gradient doing gradient + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + inqmmm_map_fixed_atoms + 1 qmmm_map_fixed_atoms + ng,nfg 5 5 + i_ig 19 20 + 21 22 16 + i_ifg 19 20 + 21 22 16 + i_cons 1 2 + 3 4 5 + i_al 1 16 + 2 qmmm_map_fixed_atoms + outqmmm_map_fixed_atoms + number of active qm atoms 5 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 23 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + N 0.65 49 5.0 434 + H 0.35 45 6.0 434 + H_L 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 229 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Time after variat. SCF: 172.9 + Time prior to 1st pass: 172.9 + + #quartets = 5.565D+03 #integrals = 3.621D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ****** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = ./lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 37 Max. recs in file = 47641222 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 2 + Stack Space remaining (MW): 32.76 32760992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -56.4030422162 -7.27D+01 7.21D-04 3.41D-04 173.4 + d= 0,ls=0.0,diis 2 -56.4030964077 -5.42D-05 2.05D-04 5.01D-05 173.6 + d= 0,ls=0.0,diis 3 -56.4030992770 -2.87D-06 1.01D-04 2.28D-05 173.8 + d= 0,ls=0.0,diis 4 -56.4031014138 -2.14D-06 2.38D-05 1.50D-06 173.9 + d= 0,ls=0.0,diis 5 -56.4031015668 -1.53D-07 2.16D-06 3.91D-09 174.1 + + + Total DFT energy = -56.403101566834 + One electron energy = -104.733489988588 + Coulomb energy = 39.655634201566 + Exchange-Corr. energy = -7.599368798615 + Nuclear repulsion energy = 16.274123018803 + + Numeric. integr. density = 9.999999772662 + + Total iterative time = 1.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.424162D+01 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 -0.989768 1 N s + + Vector 2 Occ=2.000000D+00 E=-1.157993D+00 + MO Center= -9.9D-02, 3.2D+00, 1.8D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.458801 1 N s 2 -0.433255 1 N s + 1 0.208364 1 N s + + Vector 3 Occ=2.000000D+00 E=-7.739598D-01 + MO Center= -2.6D-01, 3.2D+00, 1.9D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 -0.420223 1 N px 5 -0.282691 1 N pz + 7 -0.245838 1 N px 20 0.238649 4 H s + 16 -0.204800 2 H s 9 -0.165573 1 N pz + 4 0.157449 1 N py + + Vector 4 Occ=2.000000D+00 E=-7.724105D-01 + MO Center= -6.3D-03, 3.4D+00, 1.8D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -0.386777 1 N py 3 -0.291274 1 N px + 18 -0.254097 3 H s 8 -0.226449 1 N py + 5 0.217131 1 N pz 7 -0.170439 1 N px + 16 0.156680 2 H s + + Vector 5 Occ=2.000000D+00 E=-7.650501D-01 + MO Center= -2.4D-02, 3.1D+00, 1.6D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.391789 1 N pz 4 -0.326527 1 N py + 22 0.272206 5 H s 9 -0.233288 1 N pz + 8 -0.194207 1 N py + + Vector 6 Occ=0.000000D+00 E=-2.298162D-01 + MO Center= -6.3D-02, 3.2D+00, 1.7D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.660127 1 N s 23 0.748985 5 H s + 17 0.654927 2 H s 19 0.649513 3 H s + 21 0.646629 4 H s 2 -0.309480 1 N s + + Vector 7 Occ=0.000000D+00 E=-1.625912D-01 + MO Center= 1.1D-01, 2.8D+00, 1.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.422170 5 H s 9 0.653024 1 N pz + 17 -0.568933 2 H s 19 -0.560278 3 H s + 8 0.525215 1 N py 21 -0.512813 4 H s + 5 0.345615 1 N pz 4 0.278144 1 N py + 22 0.249556 5 H s 7 -0.231583 1 N px + + Vector 8 Occ=0.000000D+00 E=-1.521644D-01 + MO Center= 3.0D-01, 3.6D+00, 2.1D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.362806 3 H s 17 1.117313 2 H s + 8 0.707891 1 N py 9 -0.460110 1 N pz + 4 0.361995 1 N py 7 0.310673 1 N px + 21 0.240503 4 H s 5 -0.235069 1 N pz + 18 -0.213577 3 H s 16 0.176149 2 H s + + Vector 9 Occ=0.000000D+00 E=-1.510623D-01 + MO Center= -7.3D-01, 3.3D+00, 1.9D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.454376 4 H s 17 0.910197 2 H s + 7 -0.812456 1 N px 19 0.491210 3 H s + 3 -0.413893 1 N px 9 -0.378685 1 N pz + 20 -0.225455 4 H s 5 -0.192996 1 N pz + + Vector 10 Occ=0.000000D+00 E= 2.982763D-01 + MO Center= -1.4D-01, 3.1D+00, 1.8D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.916917 1 N px 8 0.874971 1 N py + 18 -0.667437 3 H s 20 0.389187 4 H s + 3 -0.358757 1 N px 4 -0.344747 1 N py + 9 -0.328720 1 N pz 16 0.273159 2 H s + 11 -0.224965 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 3.001788D-01 + MO Center= 1.0D-02, 3.3D+00, 1.7D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.936194 1 N px 8 -0.787367 1 N py + 20 0.594488 4 H s 16 -0.503742 2 H s + 9 0.487139 1 N pz 3 -0.365912 1 N px + 4 0.313313 1 N py 22 -0.219135 5 H s + 5 -0.181885 1 N pz 10 0.166775 1 N dxx + + Vector 12 Occ=0.000000D+00 E= 3.007535D-01 + MO Center= -1.6D-01, 3.3D+00, 1.8D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.137987 1 N pz 22 0.670591 5 H s + 8 0.522047 1 N py 5 -0.467747 1 N pz + 16 -0.427260 2 H s 14 0.281796 1 N dyz + 4 -0.223072 1 N py 18 -0.199756 3 H s + + Vector 13 Occ=0.000000D+00 E= 5.165978D-01 + MO Center= 1.2D-01, 2.8D+00, 1.2D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.805296 5 H s 9 -1.012989 1 N pz + 8 -0.823959 1 N py 22 0.735014 5 H s + 5 0.632953 1 N pz 4 0.513976 1 N py + 17 0.476771 2 H s 19 0.473699 3 H s + 21 0.441253 4 H s 7 0.374240 1 N px + + Vector 14 Occ=0.000000D+00 E= 5.307914D-01 + MO Center= 2.0D-01, 3.4D+00, 2.1D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.450599 3 H s 17 -1.396248 2 H s + 8 -1.098565 1 N py 9 0.778105 1 N pz + 4 0.692420 1 N py 18 -0.540200 3 H s + 16 0.530434 2 H s 5 -0.490380 1 N pz + 7 -0.317109 1 N px 3 0.199840 1 N px + + Vector 15 Occ=0.000000D+00 E= 5.319542D-01 + MO Center= -5.4D-01, 3.4D+00, 1.8D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.636432 4 H s 7 1.289432 1 N px + 17 -0.883946 2 H s 3 -0.813487 1 N px + 19 -0.773791 3 H s 20 -0.609627 4 H s + 9 0.499328 1 N pz 16 0.340414 2 H s + 5 -0.314923 1 N pz 18 0.297696 3 H s + + + center of mass + -------------- + x = 0.03331591 y = 5.64181110 z = 2.77005360 + + moments of inertia (a.u.) + ------------------ + 34.639785552697 4.722335117025 5.754286780835 + 4.722335117025 27.121386718314 -11.995116847296 + 5.754286780835 -11.995116847296 22.169113809543 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -5.000000 -5.000000 11.000000 + + 1 1 0 0 -0.169778 0.919255 0.919255 -2.008287 + 1 0 1 0 6.077937 -30.470892 -30.470892 67.019720 + 1 0 0 1 3.298991 -16.621745 -16.621745 36.542480 + + 2 2 0 0 -3.234460 -4.315854 -4.315854 5.397249 + 2 1 1 0 -1.045383 5.610221 5.610221 -12.265825 + 2 1 0 1 -0.555742 3.058716 3.058716 -6.673173 + 2 0 2 0 33.676234 -189.848740 -189.848740 413.373715 + 2 0 1 1 20.055748 -101.306740 -101.306740 222.669229 + 2 0 0 2 7.637520 -59.420636 -59.420636 126.478791 + + + Parallel integral file used 1 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + QM/MM of Lys monomer + + + + charge = 1.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 N -0.187066 6.097519 3.330051 -0.008780 0.013220 0.016378 + 2 H 0.194428 5.241620 5.024567 -0.001238 0.004445 -0.010776 + 3 H 0.796650 7.758143 3.194592 -0.005772 -0.011170 -0.000162 + 4 H -2.080255 6.438312 3.153599 0.013556 -0.002616 -0.000170 + 5 H_L 0.390354 4.899010 1.859367 0.002233 -0.003879 -0.005270 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.11 | + ---------------------------------------- + | WALL | 0.00 | 0.11 | + ---------------------------------------- + in qmmm_links_adjust_forces + out qmmm_links_adjust_forces + in mm_add_solute_force_gen + out mm_add_solute_force_gen + in mm_print_system + out mm_print_system + inqmmm_cons_fixed + in mm_set_solute_force_gen + out mm_set_solute_force_gen + in mm_set_solvent_force + out mm_set_solvent_force + outqmmm_cons_fixed +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -56.403101567 (-.148086E+06 kjoule/mol) + quantum energy adjusted -0.403101567 (-.105834E+04 kjoule/mol) + classical energy 0.056684567 (0.148825E+03 kjoule/mol) + total qmmm energy -0.346417000 (-.909518E+03 kjoule/mol) +------------------------------------------------------------------------ + +@ 50 -0.34641700 -2.4D-05 0.00200 0.00000 0.00537 + inqmmm_bq_data_reload + outqmmm_bq_data_reload + in qmmm_main + exiting out of qmmm_forces since interface is set qm + qmmm_energy_gradient doing energy + inqmmm_bq_data_create_active + Total number of active Bq charges 0 + outqmmm_bq_data_create_active + frozen_density,esp F F + inqmmm_geom_create_full + nfg= 5 + in qmmm_geom_create + in mm_get_solute_geom_gen + out mm_get_solute_geom_gen + in qmmm_links_adjust + out qmmm_links_adjust + out qmmm_geom_create + outqmmm_geom_create_full + finshed updating up bq coords + number of active qm atoms 0 + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + + The DFT is already converged + + Total DFT energy = -56.403101566834 + + in mm_print_system + out mm_print_system +@------------------------------------------------------------------------ +@ QM/MM Energy +@------------------------------------------------------------------------ +@ quantum energy -56.403101567 (-.148086E+06 kjoule/mol) +@ quantum energy adjusted -0.403101567 (-.105834E+04 kjoule/mol) +@ classical energy 0.056684567 (0.148825E+03 kjoule/mol) +@ total qmmm energy -0.346417000 (-.909518E+03 kjoule/mol) +@------------------------------------------------------------------------ + + in mm_write_restart_named + out mm_write_restart_named +@------------------------------------------------ +@ +@ OPTIMIZATION FINISHED +@ + in mm_write_restart + out mm_write_restart + in mm_write_restart + out mm_write_restart + in mm_write_restart_default + out mm_write_restart_default + in qmmm_end + in mm_end + out mm_end + out qmmm_end + + Task times cpu: 174.8s wall: 210.0s NWChem Input Module @@ -24729,11 +40899,11 @@ ATOM 5 H_L 0.196 2.618 1.017 1.00 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 4956 4956 6.32e+05 7.54e+04 5.61e+05 21 0 0 -number of processes/call 1.00e+00 1.00e+00 1.00e+00 1.00e+00 0.00e+00 -bytes total: 1.61e+08 2.10e+07 1.07e+08 8.40e+02 0.00e+00 0.00e+00 +calls: 9987 9987 1.25e+06 6.78e+04 6.27e+05 0 0 0 +number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 +bytes total: 3.38e+08 4.05e+07 1.49e+08 0.00e+00 0.00e+00 0.00e+00 bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 176232 bytes +Max memory consumed for GA by this process: 188720 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks @@ -24743,48 +40913,40 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 93 130 + maximum number of blocks 56 132 current total bytes 0 0 - maximum total bytes 529675664 1008737596 - maximum total K-bytes 529676 1008738 - maximum total M-bytes 530 1009 - - - - ACKNOWLEDGEMENT - --------------- - - Please use the following acknowledgement where appropriate - for results obtained with NWChem: - - High Performance Computational Chemistry Group, "NWChem, A - Computational Chemistry Package for Parallel Computers, - Version 4.6" (2004), Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. + maximum total bytes 267360416 492190008 + maximum total K-bytes 267361 492191 + maximum total M-bytes 268 493 CITATION -------- + Please cite the following reference when publishing + results obtained with NWChem: - Please use the following citation when publishing results - obtained with NWChem: + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 - T. P. Straatsma, E. Apra, T. L. Windus, E. J. Bylaska, W. de Jong, - S. Hirata, M. Valiev, M. T. Hackler, L. Pollack, R. J. Harrison, - M. Dupuis, D. M. A. Smith, J. Nieplocha, V. Tipparaju, - M. Krishnan, A. A. Auer, E. Brown, G. Cisneros, G. I. Fann, - H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, - K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, - T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, - E. Glendening, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, - R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, - T. Nakajima, S. Niu, M. Rosing, G. Sandrone, M. Stave, H. Taylor, - G. Thomas, J. van Lenthe, A. Wong, and Z. Zhang, - "NWChem, A Computational Chemistry Package for Parallel Computers, - Version 4.6" (2004), - Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. + AUTHORS & CONTRIBUTORS + ---------------------- + E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, + M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, + J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, + R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, + V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, + Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, + G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, + R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, + X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - - - Total times cpu: 266.3s wall: 280.4s + Total times cpu: 174.8s wall: 210.6s